Entering Gaussian System, Link 0=g16 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_PW6B95D3_opt_dmso.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_PW6B95D3_opt_dmso.log Initial command: /opt/g16/l1.exe "/tmp/Gau-125081.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= 125083. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision A.03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 16-Jun-2023 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # PW6B95D3/6-31g(d,p) nosymm opt=vtight freq int=ultrafine scrf(cpcm, solvent=dmso) ---------------------------------------------------------------------- 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=21,74=-76,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=21/2; 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=21,74=-76,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=21/2; 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 : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.63D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 7409 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 7409 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40781907. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1901. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 3172 2879. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1901. Iteration 1 A^-1*A deviation from orthogonality is 1.65D-15 for 363 233. EnCoef did 5 forward-backward iterations Error on total polarization charges = 0.01055 SCF Done: E(RPW6B95D3) = -1797.55901743 A.U. after 14 cycles NFock= 14 Conv=0.33D-08 -V/T= 2.0076 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.30183 -24.91691 -24.90719 -19.32227 -14.58095 Alpha occ. eigenvalues -- -14.51912 -14.48840 -14.48730 -14.48135 -10.41079 Alpha occ. eigenvalues -- -10.40717 -10.39544 -10.38439 -10.38353 -10.36540 Alpha occ. eigenvalues -- -10.36344 -10.35848 -10.35791 -10.35747 -10.34886 Alpha occ. eigenvalues -- -10.34257 -10.33857 -10.33592 -10.33504 -10.33175 Alpha occ. eigenvalues -- -10.32856 -10.32812 -10.32748 -10.32382 -10.32173 Alpha occ. eigenvalues -- -10.29896 -8.08928 -6.02597 -6.02256 -6.01997 Alpha occ. eigenvalues -- -1.27444 -1.27034 -1.12772 -1.07341 -1.00781 Alpha occ. eigenvalues -- -0.94682 -0.94319 -0.90846 -0.90700 -0.88285 Alpha occ. eigenvalues -- -0.85346 -0.83388 -0.82487 -0.79817 -0.79121 Alpha occ. eigenvalues -- -0.79066 -0.77085 -0.75322 -0.69737 -0.68032 Alpha occ. eigenvalues -- -0.66304 -0.66201 -0.66078 -0.64923 -0.62989 Alpha occ. eigenvalues -- -0.62277 -0.61013 -0.58961 -0.58134 -0.56951 Alpha occ. eigenvalues -- -0.56321 -0.55847 -0.54288 -0.53823 -0.51957 Alpha occ. eigenvalues -- -0.51676 -0.50722 -0.49915 -0.49432 -0.49209 Alpha occ. eigenvalues -- -0.48447 -0.47788 -0.46994 -0.46709 -0.46097 Alpha occ. eigenvalues -- -0.45513 -0.45432 -0.45213 -0.44972 -0.44202 Alpha occ. eigenvalues -- -0.43239 -0.42264 -0.42033 -0.41149 -0.40909 Alpha occ. eigenvalues -- -0.39536 -0.39383 -0.38794 -0.38496 -0.38159 Alpha occ. eigenvalues -- -0.37966 -0.37728 -0.37478 -0.37092 -0.36539 Alpha occ. eigenvalues -- -0.35340 -0.34619 -0.32168 -0.31329 -0.31197 Alpha occ. eigenvalues -- -0.30917 -0.29851 -0.29301 -0.28903 -0.28554 Alpha occ. eigenvalues -- -0.27789 -0.26461 -0.24245 Alpha virt. eigenvalues -- -0.05783 -0.02288 -0.00940 -0.00673 0.00146 Alpha virt. eigenvalues -- 0.00641 0.02102 0.04202 0.04605 0.05328 Alpha virt. eigenvalues -- 0.09083 0.09621 0.10768 0.11581 0.11695 Alpha virt. eigenvalues -- 0.13184 0.13436 0.13934 0.14620 0.15408 Alpha virt. eigenvalues -- 0.15602 0.15923 0.16144 0.16527 0.17383 Alpha virt. eigenvalues -- 0.18017 0.18102 0.18369 0.19232 0.19341 Alpha virt. eigenvalues -- 0.19752 0.20371 0.21244 0.21725 0.22063 Alpha virt. eigenvalues -- 0.22499 0.22978 0.23153 0.24500 0.25522 Alpha virt. eigenvalues -- 0.26175 0.26405 0.26874 0.28060 0.28430 Alpha virt. eigenvalues -- 0.29918 0.30834 0.31200 0.31533 0.33280 Alpha virt. eigenvalues -- 0.33810 0.34373 0.35210 0.36252 0.37758 Alpha virt. eigenvalues -- 0.38773 0.39028 0.39721 0.41101 0.41279 Alpha virt. eigenvalues -- 0.44402 0.44688 0.44865 0.46247 0.49011 Alpha virt. eigenvalues -- 0.49557 0.50638 0.50815 0.51501 0.52483 Alpha virt. eigenvalues -- 0.52631 0.52652 0.53246 0.53800 0.54594 Alpha virt. eigenvalues -- 0.54843 0.55440 0.55637 0.55946 0.56836 Alpha virt. eigenvalues -- 0.57091 0.57899 0.58329 0.58860 0.59069 Alpha virt. eigenvalues -- 0.59196 0.59648 0.60054 0.60380 0.60935 Alpha virt. eigenvalues -- 0.61697 0.61930 0.62679 0.62933 0.63841 Alpha virt. eigenvalues -- 0.64275 0.65381 0.66007 0.66273 0.66578 Alpha virt. eigenvalues -- 0.66790 0.67194 0.67230 0.67744 0.68689 Alpha virt. eigenvalues -- 0.69378 0.70776 0.71728 0.72315 0.73499 Alpha virt. eigenvalues -- 0.73555 0.74165 0.75152 0.76135 0.76483 Alpha virt. eigenvalues -- 0.77278 0.77974 0.78870 0.79275 0.79549 Alpha virt. eigenvalues -- 0.79818 0.80027 0.80646 0.81447 0.81673 Alpha virt. eigenvalues -- 0.82560 0.83058 0.83304 0.83969 0.84106 Alpha virt. eigenvalues -- 0.84541 0.84841 0.85192 0.86328 0.87005 Alpha virt. eigenvalues -- 0.87515 0.87691 0.88465 0.88810 0.89180 Alpha virt. eigenvalues -- 0.89484 0.90195 0.91127 0.91180 0.91746 Alpha virt. eigenvalues -- 0.92860 0.94235 0.94401 0.95682 0.96281 Alpha virt. eigenvalues -- 0.96503 0.97175 0.98347 0.99069 0.99846 Alpha virt. eigenvalues -- 1.00725 1.00828 1.01901 1.02444 1.02935 Alpha virt. eigenvalues -- 1.04601 1.05145 1.05947 1.07903 1.09493 Alpha virt. eigenvalues -- 1.10877 1.12236 1.13013 1.14002 1.15022 Alpha virt. eigenvalues -- 1.16115 1.16280 1.17654 1.18031 1.18710 Alpha virt. eigenvalues -- 1.19488 1.20538 1.21886 1.22548 1.23116 Alpha virt. eigenvalues -- 1.23899 1.24176 1.25385 1.25999 1.27142 Alpha virt. eigenvalues -- 1.28242 1.29713 1.30502 1.31353 1.31842 Alpha virt. eigenvalues -- 1.32486 1.33423 1.35107 1.35995 1.36502 Alpha virt. eigenvalues -- 1.37209 1.37534 1.37636 1.38152 1.38843 Alpha virt. eigenvalues -- 1.39225 1.39432 1.39807 1.40315 1.41773 Alpha virt. eigenvalues -- 1.43779 1.44068 1.44364 1.45495 1.46063 Alpha virt. eigenvalues -- 1.46958 1.48519 1.49014 1.50138 1.50503 Alpha virt. eigenvalues -- 1.52009 1.52278 1.53201 1.54293 1.54802 Alpha virt. eigenvalues -- 1.57601 1.59676 1.62097 1.62703 1.63211 Alpha virt. eigenvalues -- 1.64836 1.65982 1.67826 1.69184 1.70581 Alpha virt. eigenvalues -- 1.72750 1.73660 1.75153 1.75349 1.75563 Alpha virt. eigenvalues -- 1.76867 1.77171 1.77392 1.79087 1.79922 Alpha virt. eigenvalues -- 1.80533 1.80884 1.81659 1.81852 1.82666 Alpha virt. eigenvalues -- 1.83166 1.83486 1.85097 1.86071 1.86465 Alpha virt. eigenvalues -- 1.87744 1.88927 1.89472 1.90375 1.91821 Alpha virt. eigenvalues -- 1.92006 1.92935 1.93179 1.93414 1.93650 Alpha virt. eigenvalues -- 1.93783 1.94503 1.95906 1.96200 1.96693 Alpha virt. eigenvalues -- 1.97202 1.97958 1.98605 1.99382 2.00154 Alpha virt. eigenvalues -- 2.00903 2.01735 2.02307 2.04483 2.05450 Alpha virt. eigenvalues -- 2.05929 2.06220 2.06720 2.07012 2.08247 Alpha virt. eigenvalues -- 2.09514 2.10203 2.10634 2.11136 2.12069 Alpha virt. eigenvalues -- 2.12874 2.13193 2.15581 2.15595 2.16549 Alpha virt. eigenvalues -- 2.18863 2.19399 2.21344 2.22372 2.22924 Alpha virt. eigenvalues -- 2.24089 2.24807 2.25001 2.25790 2.26223 Alpha virt. eigenvalues -- 2.27103 2.27701 2.28125 2.28891 2.29134 Alpha virt. eigenvalues -- 2.29904 2.31249 2.31407 2.33277 2.33775 Alpha virt. eigenvalues -- 2.35475 2.35681 2.35873 2.37423 2.37995 Alpha virt. eigenvalues -- 2.39237 2.40120 2.40385 2.41109 2.41742 Alpha virt. eigenvalues -- 2.42261 2.44393 2.45207 2.45601 2.46701 Alpha virt. eigenvalues -- 2.47655 2.48805 2.49270 2.49792 2.50597 Alpha virt. eigenvalues -- 2.50973 2.52658 2.53614 2.53743 2.55549 Alpha virt. eigenvalues -- 2.56730 2.57228 2.57961 2.58170 2.58511 Alpha virt. eigenvalues -- 2.59137 2.59550 2.59958 2.61130 2.61784 Alpha virt. eigenvalues -- 2.62269 2.64098 2.64419 2.65488 2.66176 Alpha virt. eigenvalues -- 2.67234 2.68689 2.69112 2.69320 2.69709 Alpha virt. eigenvalues -- 2.72423 2.73111 2.74501 2.75746 2.76282 Alpha virt. eigenvalues -- 2.76811 2.78081 2.79327 2.79982 2.82170 Alpha virt. eigenvalues -- 2.83229 2.83381 2.84362 2.86498 2.89041 Alpha virt. eigenvalues -- 2.89703 2.91349 2.91855 2.93161 2.95087 Alpha virt. eigenvalues -- 2.97706 2.98403 3.01830 3.04828 3.05428 Alpha virt. eigenvalues -- 3.06013 3.06844 3.09056 3.10228 3.12526 Alpha virt. eigenvalues -- 3.13928 3.17902 3.19217 3.19279 3.19817 Alpha virt. eigenvalues -- 3.24308 3.25819 3.26386 3.30705 3.32191 Alpha virt. eigenvalues -- 3.35617 3.36153 3.38636 3.40008 3.45957 Alpha virt. eigenvalues -- 3.46576 3.47210 3.47866 3.50073 3.52019 Alpha virt. eigenvalues -- 3.53397 3.55933 3.57225 3.77927 3.81311 Alpha virt. eigenvalues -- 3.83401 3.95495 4.02446 4.05273 4.07722 Alpha virt. eigenvalues -- 4.08691 4.09581 4.13454 4.14271 4.15284 Alpha virt. eigenvalues -- 4.17280 4.18325 4.23203 4.27803 4.31968 Alpha virt. eigenvalues -- 4.35494 4.36685 4.41132 4.41409 4.42853 Alpha virt. eigenvalues -- 4.43750 4.48151 4.51799 4.60157 4.62787 Alpha virt. eigenvalues -- 4.63685 4.76142 4.85598 4.89942 5.33272 Alpha virt. eigenvalues -- 5.76448 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.341442 -0.000088 -0.000000 -0.000003 0.000068 -0.086763 2 F -0.000088 9.117620 -0.000001 0.000017 -0.002074 -0.000000 3 F -0.000000 -0.000001 9.089354 0.000000 -0.000000 -0.000000 4 O -0.000003 0.000017 0.000000 8.220662 -0.005184 0.003427 5 N 0.000068 -0.002074 -0.000000 -0.005184 6.748121 0.000020 6 N -0.086763 -0.000000 -0.000000 0.003427 0.000020 6.891868 7 N -0.000003 -0.000007 -0.000000 -0.013498 0.263266 0.000002 8 N 0.000000 0.000040 -0.000000 -0.000010 -0.075912 0.000000 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.003296 -0.000041 0.000000 0.220616 -0.040296 -0.003667 11 C -0.062411 -0.004975 -0.000000 -0.063020 0.003847 -0.064418 12 C 0.002936 -0.000384 0.000000 -0.045547 0.240820 -0.004358 13 C -0.000253 -0.059463 0.000025 -0.056841 -0.012204 0.000052 14 C 0.003520 0.000077 -0.000000 -0.004008 -0.000094 -0.007539 15 C 0.299615 -0.000044 0.000000 -0.004451 0.000485 0.447531 16 C -0.000064 0.266555 0.003425 0.003451 -0.000310 -0.000002 17 C 0.000004 0.003065 0.003284 -0.008582 0.000472 0.000003 18 C -0.081736 -0.000000 -0.000000 0.000358 -0.000006 0.429719 19 C -0.000001 -0.038926 -0.038233 -0.000053 -0.000006 0.000000 20 C -0.000000 -0.000024 -0.041752 0.000989 0.000016 0.000000 21 C -0.000004 0.001125 0.000000 -0.000218 0.384531 -0.000000 22 C 0.318098 0.000000 0.000000 -0.000013 -0.000001 -0.112443 23 C -0.000000 0.002583 0.287545 -0.000017 0.000014 0.000000 24 C 0.003697 -0.000000 -0.000000 0.000024 -0.000000 -0.068119 25 C 0.000000 -0.000003 0.000000 0.000203 -0.106789 -0.000000 26 C 0.000242 0.000000 0.000000 0.000000 0.000000 0.005065 27 C 0.000154 -0.000000 0.000000 -0.000124 0.000000 -0.009732 28 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000120 29 C 0.000019 -0.000000 0.000000 -0.000000 0.000000 0.000870 30 C -0.000001 0.000000 0.000000 0.000000 -0.000000 -0.000014 31 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 32 H -0.001258 0.010396 0.000000 0.003333 0.000017 0.003988 33 H -0.001843 0.000218 0.000000 -0.000595 -0.035542 0.002432 34 H 0.002753 0.009760 0.000000 0.003829 -0.030762 0.000243 35 H 0.000289 -0.000001 -0.000000 0.007998 -0.000002 0.008840 36 H -0.000176 0.000003 0.000000 -0.000614 -0.000001 0.000308 37 H 0.000937 0.000000 0.000000 0.000256 0.000001 -0.000308 38 H 0.000012 0.000002 0.000000 0.288472 -0.007020 0.000000 39 H 0.000000 -0.000021 -0.000022 0.020537 0.000045 -0.000000 40 H 0.000000 -0.000739 -0.001771 0.000000 0.000001 -0.000000 41 H 0.000000 0.000001 -0.001096 0.000004 -0.000001 -0.000000 42 H -0.000001 0.002729 -0.000000 0.000000 -0.043187 0.000000 43 H -0.029542 0.000000 -0.000000 -0.000000 0.000000 0.004373 44 H 0.000000 -0.000000 0.000000 0.000004 0.005300 0.000000 45 H -0.000029 0.000000 0.000000 0.000000 -0.000000 0.000012 46 H 0.000140 -0.000000 -0.000000 0.000531 -0.000000 0.018306 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 -0.003296 -0.062411 0.002936 2 F -0.000007 0.000040 0.000000 -0.000041 -0.004975 -0.000384 3 F -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 4 O -0.013498 -0.000010 -0.000000 0.220616 -0.063020 -0.045547 5 N 0.263266 -0.075912 0.000000 -0.040296 0.003847 0.240820 6 N 0.000002 0.000000 -0.000000 -0.003667 -0.064418 -0.004358 7 N 6.829487 -0.063909 -0.000000 0.000339 0.000094 -0.058686 8 N -0.063909 6.751544 0.000000 -0.000144 0.000000 0.005896 9 N -0.000000 0.000000 6.714257 -0.000000 0.000000 0.000000 10 C 0.000339 -0.000144 -0.000000 4.970680 0.350402 0.336236 11 C 0.000094 0.000000 0.000000 0.350402 5.103605 -0.052341 12 C -0.058686 0.005896 0.000000 0.336236 -0.052341 5.023882 13 C -0.001366 -0.000808 -0.000000 0.281939 -0.065758 -0.068298 14 C -0.000002 0.000000 -0.000000 -0.043543 0.364054 0.005574 15 C -0.000022 0.000000 0.000000 -0.040439 0.324897 -0.008568 16 C 0.000082 -0.000361 0.000000 -0.048096 0.000228 -0.006808 17 C 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0.000005 0.000000 -0.000000 -0.000000 0.000000 35 H -0.000000 -0.000000 0.000000 0.000260 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 -0.000121 -0.000000 -0.000000 0.000000 0.000000 43 H 0.486711 -0.000000 0.002234 -0.000012 -0.000001 0.000000 44 H -0.000000 0.522320 -0.000000 -0.000000 0.000000 0.000000 45 H 0.002234 -0.000000 0.560896 -0.000138 -0.004829 0.000016 46 H -0.000012 -0.000000 -0.000138 0.550289 0.000015 -0.004859 47 H -0.000001 0.000000 -0.004829 0.000015 0.546173 -0.000141 48 H 0.000000 0.000000 0.000016 -0.004859 -0.000141 0.548608 Mulliken charges: 1 1 S 0.293543 2 F -0.307400 3 F -0.300758 4 O -0.571933 5 N -0.287633 6 N -0.459576 7 N -0.320458 8 N -0.508247 9 N -0.520543 10 C 0.205389 11 C -0.115723 12 C -0.076832 13 C 0.013144 14 C -0.326896 15 C 0.037996 16 C 0.321884 17 C -0.130283 18 C 0.246873 19 C -0.201604 20 C -0.158290 21 C 0.290584 22 C -0.357621 23 C 0.350606 24 C 0.059655 25 C 0.224471 26 C -0.131975 27 C -0.124166 28 C -0.094109 29 C -0.087653 30 C 0.044070 31 C 0.258189 32 H 0.140391 33 H 0.177594 34 H 0.163179 35 H 0.142313 36 H 0.124859 37 H 0.128758 38 H 0.338322 39 H 0.141273 40 H 0.155627 41 H 0.141935 42 H 0.175461 43 H 0.181108 44 H 0.152440 45 H 0.135559 46 H 0.142220 47 H 0.147904 48 H 0.146351 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.293543 2 F -0.307400 3 F -0.300758 4 O -0.233611 5 N -0.287633 6 N -0.459576 7 N -0.320458 8 N -0.508247 9 N -0.520543 10 C 0.205389 11 C 0.024668 12 C 0.263941 13 C 0.013144 14 C 0.069034 15 C 0.037996 16 C 0.321884 17 C 0.010989 18 C 0.246873 19 C -0.045976 20 C -0.016355 21 C 0.466046 22 C -0.176513 23 C 0.350606 24 C 0.059655 25 C 0.376911 26 C 0.003584 27 C 0.018054 28 C 0.053794 29 C 0.058698 30 C 0.044070 31 C 0.258189 Electronic spatial extent (au): = 17097.9514 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.8963 Y= -3.4587 Z= 5.2576 Tot= 7.9736 Quadrupole moment (field-independent basis, Debye-Ang): XX= -251.1669 YY= -188.7793 ZZ= -165.2092 XY= -3.9193 XZ= 27.2400 YZ= -5.6820 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.4484 YY= 12.9391 ZZ= 36.5093 XY= -3.9193 XZ= 27.2400 YZ= -5.6820 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -588.6514 YYY= 13.3496 ZZZ= -38.1448 XYY= 9.2253 XXY= -143.6218 XXZ= 222.5691 XZZ= -27.8021 YZZ= 10.5635 YYZ= -35.4957 XYZ= 25.7860 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25128.2190 YYYY= -2698.7591 ZZZZ= -1961.9416 XXXY= -564.8641 XXXZ= 1701.2683 YYYX= 402.5308 YYYZ= 42.3319 ZZZX= 75.7849 ZZZY= 130.8103 XXYY= -3781.7470 XXZZ= -3366.9220 YYZZ= -786.1721 XXYZ= 86.8726 YYXZ= 72.8538 ZZXY= -5.3258 N-N= 3.121086093688D+03 E-N=-1.044580002878D+04 KE= 1.783988754129D+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 0.001146539 0.000511326 -0.001335508 2 9 -0.000338030 0.000059618 -0.001609312 3 9 -0.002432748 -0.000229418 -0.000662160 4 8 0.001264358 0.001378701 -0.001663427 5 7 -0.002052417 0.000889000 0.000827456 6 7 0.000907549 0.000482342 -0.001913289 7 7 -0.001022823 0.001237568 0.000474802 8 7 -0.000538232 0.001249391 -0.001062680 9 7 0.001392005 0.000465663 -0.000683298 10 6 -0.001223098 -0.000877200 0.001934219 11 6 -0.000510479 -0.000047322 0.000566800 12 6 0.000421636 -0.001281006 0.000798403 13 6 0.000283697 0.000157510 -0.000524062 14 6 -0.000247139 -0.000033760 0.000421542 15 6 -0.001732345 -0.000723111 0.002403359 16 6 0.000378966 -0.000325831 0.001953907 17 6 0.000573559 0.000029070 0.000214700 18 6 0.000227074 -0.000070351 0.000630876 19 6 -0.000827886 0.000024908 -0.000029351 20 6 -0.000996984 0.000075520 -0.000837990 21 6 0.002174435 -0.004159871 0.002398059 22 6 -0.000134075 -0.000226685 0.000142893 23 6 0.003571830 0.000272081 0.001079870 24 6 -0.000733857 -0.000084211 0.000265515 25 6 0.001040836 0.001429924 -0.002855677 26 6 0.000557190 -0.000398932 0.001258408 27 6 0.000467467 0.000145038 -0.000269339 28 6 0.001242033 -0.000047699 0.000811203 29 6 -0.000278024 0.000585181 -0.002141949 30 6 -0.000237349 -0.000093560 0.000167963 31 6 -0.002365036 -0.000726234 0.000958687 32 1 0.000443921 -0.000022653 -0.000512849 33 1 -0.000345075 0.000346529 0.000440834 34 1 0.000251015 0.000331977 -0.000231636 35 1 -0.000109070 -0.000437075 -0.000389235 36 1 0.000131356 -0.000063944 -0.000064258 37 1 -0.000140162 0.000122396 0.000025525 38 1 -0.000534183 -0.000271008 -0.000452757 39 1 -0.000581791 0.000091529 -0.000354486 40 1 0.000098484 -0.000073345 0.000257952 41 1 0.000317171 0.000030422 -0.000220981 42 1 0.000300160 -0.000036351 0.000077473 43 1 -0.000002508 -0.000106224 0.000308384 44 1 0.000074806 0.000113711 -0.000283983 45 1 0.000185157 0.000257276 -0.000340787 46 1 0.000759320 0.000308529 -0.000407789 47 1 -0.000395053 -0.000201970 0.000451492 48 1 -0.000432202 -0.000057450 -0.000023522 ------------------------------------------------------------------- Cartesian Forces: Max 0.004159871 RMS 0.000982621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003606104 RMS 0.000609737 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=-4.57562127D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05886599 RMS(Int)= 0.00062258 Iteration 2 RMS(Cart)= 0.00125192 RMS(Int)= 0.00000478 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000477 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29995 -0.00095 0.00000 -0.00301 -0.00301 3.29694 R2 3.23699 -0.00099 0.00000 -0.00332 -0.00332 3.23367 R3 2.55983 -0.00164 0.00000 -0.00303 -0.00303 2.55680 R4 2.52595 0.00253 0.00000 0.00436 0.00436 2.53031 R5 2.65192 0.00242 0.00000 0.00537 0.00537 2.65729 R6 1.83585 -0.00011 0.00000 -0.00021 -0.00021 1.83563 R7 2.55009 0.00161 0.00000 0.00256 0.00256 2.55265 R8 2.72653 0.00068 0.00000 0.00174 0.00174 2.72827 R9 2.53490 -0.00220 0.00000 -0.00401 -0.00401 2.53089 R10 2.44255 0.00242 0.00000 0.00369 0.00369 2.44624 R11 2.59730 0.00140 0.00000 0.00298 0.00297 2.60027 R12 2.49609 -0.00080 0.00000 -0.00134 -0.00134 2.49475 R13 2.48978 0.00361 0.00000 0.00598 0.00598 2.49576 R14 2.55286 0.00142 0.00000 0.00289 0.00289 2.55575 R15 2.18990 0.00162 0.00000 0.00126 0.00126 2.19116 R16 2.93745 0.00055 0.00000 0.00202 0.00202 2.93947 R17 2.91571 0.00054 0.00000 0.00190 0.00190 2.91761 R18 2.88466 0.00011 0.00000 0.00035 0.00035 2.88502 R19 2.88369 0.00023 0.00000 0.00078 0.00078 2.88447 R20 2.83352 0.00065 0.00000 0.00199 0.00199 2.83551 R21 2.06324 -0.00062 0.00000 -0.00178 -0.00178 2.06146 R22 2.05768 -0.00023 0.00000 -0.00066 -0.00066 2.05702 R23 2.05153 -0.00040 0.00000 -0.00113 -0.00113 2.05039 R24 2.62500 0.00036 0.00000 0.00076 0.00076 2.62577 R25 2.63080 0.00058 0.00000 0.00127 0.00127 2.63206 R26 2.05390 0.00002 0.00000 0.00006 0.00006 2.05396 R27 2.05768 -0.00008 0.00000 -0.00024 -0.00024 2.05744 R28 2.05721 -0.00015 0.00000 -0.00042 -0.00042 2.05679 R29 2.60775 0.00014 0.00000 0.00026 0.00026 2.60801 R30 2.62186 0.00021 0.00000 0.00046 0.00046 2.62233 R31 2.04061 -0.00013 0.00000 -0.00036 -0.00036 2.04025 R32 2.58572 -0.00005 0.00000 -0.00023 -0.00023 2.58548 R33 2.77109 0.00016 0.00000 0.00045 0.00045 2.77153 R34 2.61458 0.00006 0.00000 0.00010 0.00010 2.61468 R35 2.03858 0.00014 0.00000 0.00037 0.00037 2.03896 R36 2.61246 0.00011 0.00000 0.00021 0.00021 2.61267 R37 2.04013 0.00011 0.00000 0.00031 0.00031 2.04044 R38 2.03573 -0.00002 0.00000 -0.00006 -0.00006 2.03567 R39 2.03359 0.00024 0.00000 0.00065 0.00065 2.03424 R40 2.64105 0.00103 0.00000 0.00223 0.00223 2.64328 R41 2.64160 0.00138 0.00000 0.00298 0.00298 2.64458 R42 2.03487 0.00027 0.00000 0.00075 0.00075 2.03562 R43 2.61026 -0.00027 0.00000 -0.00054 -0.00054 2.60972 R44 2.04346 -0.00041 0.00000 -0.00113 -0.00113 2.04233 R45 2.61182 -0.00049 0.00000 -0.00102 -0.00102 2.61080 R46 2.04122 -0.00043 0.00000 -0.00118 -0.00118 2.04003 R47 2.64201 0.00107 0.00000 0.00235 0.00235 2.64436 R48 2.04176 -0.00009 0.00000 -0.00024 -0.00024 2.04152 R49 2.64013 0.00072 0.00000 0.00156 0.00156 2.64169 R50 2.04197 -0.00001 0.00000 -0.00002 -0.00002 2.04194 R51 2.69836 -0.00103 0.00000 -0.00249 -0.00249 2.69586 A1 1.55705 0.00101 0.00000 0.00296 0.00296 1.56001 A2 1.86585 0.00007 0.00000 0.00044 0.00044 1.86629 A3 2.09040 0.00024 0.00000 0.00158 0.00157 2.09197 A4 1.91108 0.00053 0.00000 0.00162 0.00161 1.91269 A5 2.27190 -0.00075 0.00000 -0.00240 -0.00240 2.26950 A6 1.95667 -0.00080 0.00000 -0.00185 -0.00185 1.95482 A7 1.78755 0.00152 0.00000 0.00512 0.00513 1.79268 A8 1.78933 0.00112 0.00000 0.00651 0.00650 1.79583 A9 1.87296 0.00055 0.00000 0.00552 0.00552 1.87848 A10 1.89613 0.00010 0.00000 0.00188 0.00187 1.89800 A11 1.92852 -0.00047 0.00000 -0.00412 -0.00412 1.92440 A12 1.91860 -0.00038 0.00000 -0.00145 -0.00145 1.91714 A13 1.90877 -0.00007 0.00000 -0.00154 -0.00153 1.90724 A14 1.93774 0.00028 0.00000 -0.00010 -0.00011 1.93763 A15 1.93643 0.00026 0.00000 0.00372 0.00370 1.94012 A16 1.94420 0.00015 0.00000 0.00456 0.00453 1.94874 A17 1.85362 -0.00007 0.00000 -0.00214 -0.00213 1.85149 A18 1.92088 0.00006 0.00000 0.00310 0.00307 1.92395 A19 1.92053 -0.00038 0.00000 -0.00755 -0.00754 1.91299 A20 1.88643 -0.00004 0.00000 -0.00227 -0.00226 1.88416 A21 1.93059 -0.00013 0.00000 -0.00029 -0.00029 1.93030 A22 1.90440 -0.00035 0.00000 -0.00346 -0.00346 1.90094 A23 1.88404 0.00004 0.00000 -0.00047 -0.00048 1.88357 A24 1.88240 0.00055 0.00000 0.00505 0.00505 1.88744 A25 1.95383 0.00007 0.00000 0.00114 0.00114 1.95497 A26 1.90817 -0.00021 0.00000 -0.00216 -0.00216 1.90600 A27 2.14462 -0.00052 0.00000 -0.00216 -0.00216 2.14246 A28 2.10579 0.00048 0.00000 0.00185 0.00185 2.10764 A29 2.03274 0.00005 0.00000 0.00032 0.00032 2.03306 A30 1.90829 0.00089 0.00000 0.00630 0.00630 1.91458 A31 1.93107 0.00005 0.00000 -0.00004 -0.00004 1.93103 A32 1.92384 -0.00026 0.00000 -0.00205 -0.00205 1.92179 A33 1.90398 -0.00040 0.00000 -0.00173 -0.00173 1.90225 A34 1.89968 -0.00024 0.00000 -0.00081 -0.00081 1.89888 A35 1.89658 -0.00005 0.00000 -0.00175 -0.00176 1.89482 A36 1.98693 -0.00043 0.00000 -0.00107 -0.00108 1.98585 A37 2.11995 -0.00017 0.00000 -0.00095 -0.00097 2.11898 A38 2.17619 0.00060 0.00000 0.00214 0.00213 2.17833 A39 2.07575 -0.00013 0.00000 -0.00055 -0.00055 2.07520 A40 2.04703 0.00014 0.00000 0.00055 0.00055 2.04759 A41 2.16037 -0.00001 0.00000 0.00001 0.00001 2.16038 A42 2.12932 0.00003 0.00000 0.00028 0.00028 2.12960 A43 2.05269 0.00066 0.00000 0.00407 0.00407 2.05676 A44 2.10116 -0.00069 0.00000 -0.00434 -0.00434 2.09682 A45 1.99879 0.00024 0.00000 0.00105 0.00105 1.99984 A46 2.07013 0.00122 0.00000 0.00483 0.00482 2.07495 A47 2.21421 -0.00145 0.00000 -0.00584 -0.00584 2.20837 A48 2.04595 -0.00031 0.00000 -0.00144 -0.00144 2.04451 A49 2.11451 -0.00009 0.00000 -0.00084 -0.00084 2.11367 A50 2.12272 0.00041 0.00000 0.00228 0.00228 2.12500 A51 2.06925 -0.00044 0.00000 -0.00193 -0.00193 2.06731 A52 2.12456 -0.00015 0.00000 -0.00137 -0.00138 2.12318 A53 2.08938 0.00060 0.00000 0.00331 0.00331 2.09269 A54 1.92873 -0.00124 0.00000 -0.00513 -0.00514 1.92359 A55 2.13825 0.00037 0.00000 0.00103 0.00103 2.13929 A56 2.21620 0.00087 0.00000 0.00411 0.00411 2.22031 A57 1.92532 -0.00003 0.00000 -0.00108 -0.00108 1.92424 A58 2.10990 -0.00021 0.00000 -0.00085 -0.00085 2.10905 A59 2.24795 0.00023 0.00000 0.00192 0.00192 2.24987 A60 2.06898 -0.00023 0.00000 -0.00092 -0.00092 2.06806 A61 2.08548 -0.00046 0.00000 -0.00185 -0.00185 2.08363 A62 2.12873 0.00069 0.00000 0.00276 0.00276 2.13149 A63 2.12856 -0.00125 0.00000 -0.00501 -0.00501 2.12354 A64 2.07894 0.00116 0.00000 0.00460 0.00460 2.08354 A65 2.07568 0.00009 0.00000 0.00041 0.00041 2.07610 A66 2.00780 -0.00192 0.00000 -0.00798 -0.00798 1.99982 A67 2.12206 0.00080 0.00000 0.00298 0.00298 2.12504 A68 2.15331 0.00112 0.00000 0.00499 0.00499 2.15830 A69 2.10828 -0.00014 0.00000 -0.00049 -0.00049 2.10778 A70 2.09741 0.00028 0.00000 0.00154 0.00154 2.09896 A71 2.07744 -0.00013 0.00000 -0.00103 -0.00103 2.07641 A72 2.10612 0.00040 0.00000 0.00187 0.00187 2.10799 A73 2.06858 0.00062 0.00000 0.00421 0.00421 2.07279 A74 2.10849 -0.00103 0.00000 -0.00608 -0.00608 2.10241 A75 2.09250 -0.00053 0.00000 -0.00220 -0.00220 2.09029 A76 2.10309 -0.00038 0.00000 -0.00289 -0.00289 2.10019 A77 2.08759 0.00090 0.00000 0.00510 0.00510 2.09269 A78 2.09426 -0.00098 0.00000 -0.00434 -0.00434 2.08992 A79 2.10183 0.00004 0.00000 -0.00060 -0.00060 2.10122 A80 2.08710 0.00093 0.00000 0.00495 0.00495 2.09205 A81 2.08952 0.00116 0.00000 0.00476 0.00476 2.09429 A82 2.09483 -0.00032 0.00000 -0.00136 -0.00137 2.09346 A83 2.09883 -0.00083 0.00000 -0.00340 -0.00340 2.09544 A84 3.14036 0.00005 0.00000 0.00302 0.00302 3.14338 A85 3.14118 0.00000 0.00000 0.00012 0.00012 3.14130 D1 0.00518 -0.00005 0.00000 -0.00158 -0.00158 0.00360 D2 -3.12066 -0.00017 0.00000 -0.00987 -0.00986 -3.13053 D3 -0.00464 0.00006 0.00000 0.00290 0.00290 -0.00175 D4 3.13153 0.00005 0.00000 0.00217 0.00217 3.13369 D5 -2.86146 -0.00041 0.00000 -0.02674 -0.02675 -2.88821 D6 -0.78783 -0.00050 0.00000 -0.02436 -0.02436 -0.81219 D7 1.34193 -0.00039 0.00000 -0.02587 -0.02587 1.31606 D8 3.02397 -0.00007 0.00000 -0.00008 -0.00009 3.02387 D9 0.01760 -0.00008 0.00000 -0.00535 -0.00537 0.01223 D10 -1.02320 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0.00024 0.00024 -0.00777 D29 3.13950 0.00001 0.00000 0.00078 0.00078 3.14028 D30 -0.88025 -0.00021 0.00000 -0.05291 -0.05292 -0.93317 D31 1.26625 0.00016 0.00000 -0.04301 -0.04301 1.22324 D32 -2.96697 0.00015 0.00000 -0.04458 -0.04458 -3.01155 D33 -2.93934 -0.00044 0.00000 -0.05755 -0.05755 -2.99689 D34 -0.79284 -0.00007 0.00000 -0.04765 -0.04764 -0.84048 D35 1.25712 -0.00008 0.00000 -0.04922 -0.04922 1.20791 D36 1.21219 -0.00049 0.00000 -0.05549 -0.05550 1.15669 D37 -2.92450 -0.00012 0.00000 -0.04559 -0.04559 -2.97008 D38 -0.87453 -0.00013 0.00000 -0.04716 -0.04716 -0.92169 D39 1.30163 -0.00038 0.00000 -0.01713 -0.01713 1.28450 D40 -0.77978 -0.00022 0.00000 -0.01584 -0.01583 -0.79561 D41 -2.87961 -0.00036 0.00000 -0.01717 -0.01717 -2.89678 D42 -2.93687 0.00013 0.00000 -0.01021 -0.01021 -2.94707 D43 1.26491 0.00029 0.00000 -0.00891 -0.00891 1.25600 D44 -0.83492 0.00015 0.00000 -0.01024 -0.01025 -0.84517 D45 -0.82251 -0.00004 0.00000 -0.01317 -0.01317 -0.83567 D46 -2.90391 0.00012 0.00000 -0.01188 -0.01188 -2.91579 D47 1.27944 -0.00002 0.00000 -0.01321 -0.01321 1.26623 D48 -2.99529 -0.00006 0.00000 -0.03786 -0.03786 -3.03315 D49 0.15525 -0.00007 0.00000 -0.03829 -0.03829 0.11695 D50 1.22993 -0.00041 0.00000 -0.04122 -0.04122 1.18871 D51 -1.90272 -0.00042 0.00000 -0.04165 -0.04166 -1.94438 D52 -0.89020 -0.00006 0.00000 -0.03832 -0.03832 -0.92852 D53 2.26034 -0.00007 0.00000 -0.03875 -0.03875 2.22159 D54 1.12913 0.00021 0.00000 0.00878 0.00878 1.13792 D55 -0.96825 0.00010 0.00000 0.00691 0.00691 -0.96134 D56 -3.06646 0.00031 0.00000 0.01046 0.01046 -3.05600 D57 -1.03077 -0.00020 0.00000 -0.00182 -0.00182 -1.03258 D58 -3.12815 -0.00031 0.00000 -0.00369 -0.00369 -3.13184 D59 1.05683 -0.00010 0.00000 -0.00014 -0.00014 1.05669 D60 -3.10784 0.00005 0.00000 0.00373 0.00374 -3.10410 D61 1.07797 -0.00006 0.00000 0.00187 0.00186 1.07983 D62 -1.02024 0.00014 0.00000 0.00541 0.00541 -1.01483 D63 1.88599 -0.00009 0.00000 0.00267 0.00267 1.88866 D64 -1.23808 -0.00021 0.00000 -0.00652 -0.00652 -1.24461 D65 -2.24182 0.00039 0.00000 0.01283 0.01283 -2.22899 D66 0.91729 0.00026 0.00000 0.00364 0.00364 0.92093 D67 -0.14401 -0.00007 0.00000 0.00408 0.00409 -0.13993 D68 3.01510 -0.00019 0.00000 -0.00511 -0.00511 3.00999 D69 0.01360 -0.00007 0.00000 -0.00289 -0.00289 0.01071 D70 -3.13686 -0.00003 0.00000 -0.00123 -0.00123 -3.13809 D71 -3.13659 -0.00006 0.00000 -0.00246 -0.00246 -3.13905 D72 -0.00387 -0.00002 0.00000 -0.00080 -0.00080 -0.00467 D73 3.13378 0.00003 0.00000 0.00138 0.00138 3.13517 D74 -0.00197 -0.00005 0.00000 -0.00215 -0.00216 -0.00412 D75 0.00058 0.00002 0.00000 0.00098 0.00098 0.00157 D76 -3.13517 -0.00005 0.00000 -0.00255 -0.00255 -3.13772 D77 3.13704 0.00005 0.00000 0.00227 0.00227 3.13932 D78 -0.00075 0.00001 0.00000 0.00067 0.00067 -0.00008 D79 0.00419 0.00002 0.00000 0.00064 0.00064 0.00483 D80 -3.13361 -0.00002 0.00000 -0.00096 -0.00096 -3.13457 D81 0.00212 -0.00002 0.00000 -0.00103 -0.00103 0.00109 D82 -3.14101 -0.00001 0.00000 -0.00051 -0.00050 -3.14152 D83 3.13772 0.00006 0.00000 0.00262 0.00261 3.14033 D84 -0.00542 0.00007 0.00000 0.00315 0.00314 -0.00228 D85 0.00346 -0.00006 0.00000 -0.00373 -0.00373 -0.00026 D86 -3.13216 -0.00005 0.00000 -0.00291 -0.00291 -3.13506 D87 3.13284 0.00001 0.00000 0.00033 0.00032 3.13316 D88 -0.00278 0.00002 0.00000 0.00115 0.00114 -0.00164 D89 -3.01237 -0.00001 0.00000 -0.00112 -0.00112 -3.01348 D90 0.13206 -0.00001 0.00000 -0.00145 -0.00145 0.13061 D91 0.14189 -0.00007 0.00000 -0.00529 -0.00529 0.13659 D92 -2.99688 -0.00008 0.00000 -0.00562 -0.00562 -3.00250 D93 3.14044 0.00003 0.00000 0.00116 0.00116 -3.14158 D94 -0.00120 -0.00002 0.00000 -0.00066 -0.00066 -0.00186 D95 -0.00497 0.00006 0.00000 0.00277 0.00277 -0.00220 D96 3.13657 0.00002 0.00000 0.00095 0.00095 3.13752 D97 3.13973 -0.00002 0.00000 -0.00098 -0.00098 3.13875 D98 -0.00181 0.00002 0.00000 0.00086 0.00086 -0.00095 D99 -0.00035 -0.00004 0.00000 -0.00149 -0.00149 -0.00184 D100 3.14130 0.00001 0.00000 0.00035 0.00034 -3.14155 D101 -3.13303 -0.00002 0.00000 -0.00091 -0.00091 -3.13395 D102 0.01935 -0.00006 0.00000 -0.00289 -0.00289 0.01646 D103 0.00573 -0.00001 0.00000 -0.00058 -0.00058 0.00516 D104 -3.12507 -0.00006 0.00000 -0.00255 -0.00255 -3.12762 D105 3.13400 0.00002 0.00000 0.00126 0.00127 3.13527 D106 -0.00453 0.00003 0.00000 0.00142 0.00142 -0.00310 D107 -0.00485 0.00002 0.00000 0.00095 0.00095 -0.00389 D108 3.13981 0.00003 0.00000 0.00111 0.00111 3.14092 D109 -0.00277 -0.00000 0.00000 -0.00019 -0.00019 -0.00296 D110 -3.13949 -0.00002 0.00000 -0.00074 -0.00074 -3.14023 D111 3.12816 0.00004 0.00000 0.00178 0.00178 3.12994 D112 -0.00856 0.00003 0.00000 0.00123 0.00123 -0.00733 D113 0.00101 -0.00001 0.00000 -0.00056 -0.00056 0.00045 D114 -3.13920 0.00000 0.00000 0.00006 0.00006 -3.13914 D115 3.13947 -0.00002 0.00000 -0.00070 -0.00070 3.13877 D116 -0.00074 -0.00000 0.00000 -0.00008 -0.00008 -0.00083 D117 -0.00115 0.00001 0.00000 0.00059 0.00059 -0.00057 D118 -3.14076 -0.00000 0.00000 -0.00011 -0.00011 -3.14087 D119 3.13561 0.00002 0.00000 0.00111 0.00111 3.13672 D120 -0.00400 0.00001 0.00000 0.00042 0.00042 -0.00358 D121 0.00202 -0.00000 0.00000 -0.00022 -0.00021 0.00181 D122 -3.14156 0.00001 0.00000 0.00048 0.00048 -3.14108 D123 -3.14093 -0.00002 0.00000 -0.00083 -0.00084 3.14142 D124 -0.00133 -0.00000 0.00000 -0.00014 -0.00014 -0.00147 Item Value Threshold Converged? Maximum Force 0.003606 0.000002 NO RMS Force 0.000610 0.000001 NO Maximum Displacement 0.258918 0.000006 NO RMS Displacement 0.058843 0.000004 NO Predicted change in Energy=-2.374072D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757402 -1.627042 2.617861 2 9 0 -3.579413 -0.900040 1.740719 3 9 0 -6.909156 -0.960957 -1.538371 4 8 0 -0.772329 0.286818 -1.210574 5 7 0 -2.150298 1.995220 0.798073 6 7 0 1.548781 -1.055777 0.253894 7 7 0 -1.914835 2.734738 -0.307523 8 7 0 -3.747130 3.481500 0.761317 9 7 0 8.604730 0.880080 -1.757321 10 6 0 -1.497279 -0.194087 -0.105807 11 6 0 -0.877655 -1.560207 0.305729 12 6 0 -1.360000 0.814621 1.054964 13 6 0 -2.962384 -0.398445 -0.483265 14 6 0 -0.812012 -2.515834 -0.882692 15 6 0 0.484810 -1.390365 0.910954 16 6 0 -3.936298 -0.746343 0.444720 17 6 0 -3.385558 -0.250401 -1.801968 18 6 0 2.651273 -0.960970 1.071766 19 6 0 -5.265132 -0.940170 0.126437 20 6 0 -4.708938 -0.437237 -2.175335 21 6 0 -3.251314 2.445562 1.413422 22 6 0 2.407943 -1.237583 2.389410 23 6 0 -5.626575 -0.779357 -1.199433 24 6 0 3.938768 -0.576903 0.483668 25 6 0 -2.899151 3.614170 -0.283877 26 6 0 5.123890 -0.608707 1.225968 27 6 0 3.987377 -0.164653 -0.852800 28 6 0 6.324781 -0.234432 0.655925 29 6 0 5.183339 0.210571 -1.433860 30 6 0 6.360519 0.178585 -0.680592 31 6 0 7.599072 0.565202 -1.273614 32 1 0 -1.536572 -1.972597 1.071088 33 1 0 -0.312750 1.101108 1.132985 34 1 0 -1.686263 0.393644 2.000268 35 1 0 -0.126366 -2.124698 -1.629872 36 1 0 -1.795869 -2.636217 -1.333145 37 1 0 -0.457492 -3.492460 -0.558441 38 1 0 -1.003342 1.224641 -1.313980 39 1 0 -2.645970 0.016111 -2.541992 40 1 0 -5.987008 -1.203662 0.883828 41 1 0 -5.030491 -0.320975 -3.199522 42 1 0 -3.640059 1.993750 2.310730 43 1 0 3.092761 -1.228060 3.219910 44 1 0 -2.999442 4.373344 -1.041482 45 1 0 5.112807 -0.935910 2.255940 46 1 0 3.071009 -0.141864 -1.423024 47 1 0 7.236116 -0.262895 1.235379 48 1 0 5.213299 0.530001 -2.465680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.483958 0.000000 3 F 8.746088 4.673685 0.000000 4 O 4.545311 4.242462 6.270968 0.000000 5 N 4.988701 3.363552 6.069982 2.975248 0.000000 6 N 2.557531 5.341655 8.646265 3.055288 4.825754 7 N 5.892694 4.491963 6.333750 2.848356 1.350804 8 N 7.059375 4.492801 5.917973 4.789968 2.181800 9 N 9.327831 12.800720 15.624276 9.411702 11.110544 10 C 3.815143 2.871117 5.650552 1.406177 2.456929 11 C 2.832637 3.129619 6.335520 2.392022 3.808291 12 C 3.589953 2.887234 6.377398 2.399291 1.443737 13 C 4.996323 2.361870 4.123916 2.407260 2.833892 14 C 3.937878 4.141447 6.326351 2.822045 4.996557 15 C 1.744665 4.176941 7.800918 2.982319 4.291704 16 C 5.246808 1.352998 3.580027 3.717273 3.291021 17 C 6.212419 3.606971 3.604181 2.732639 3.650876 18 C 2.533932 6.266790 9.910329 4.299664 5.645268 19 C 6.553617 2.334344 2.339836 4.845449 4.332413 20 C 7.366901 4.101889 2.349674 4.117269 4.615695 21 C 5.840084 3.377548 5.804934 4.206055 1.339290 22 C 1.711185 6.031846 10.114955 5.039625 5.810415 23 C 7.486352 3.584680 1.338982 4.969965 4.875736 24 C 3.972236 7.629393 11.041449 5.080444 6.617506 25 C 7.018602 4.993981 6.211737 4.056280 2.086240 26 C 4.694740 8.723378 12.351512 6.442368 7.738045 27 C 4.961533 8.032649 10.947079 4.794437 6.712785 28 C 6.065003 9.985633 13.434279 7.356935 8.764617 29 C 6.275523 9.386013 12.149561 5.960340 7.870752 30 C 6.747963 10.287295 13.346109 7.153330 8.827266 31 C 8.170554 11.670118 14.590680 8.376266 10.069114 32 H 2.788231 2.402496 6.057834 3.300759 4.024273 33 H 3.285252 3.878792 7.409510 2.523203 2.070794 34 H 3.230495 2.307596 6.452559 3.340089 2.055638 35 H 4.367143 4.978373 6.882507 2.531499 5.192778 36 H 4.811244 3.955247 5.384637 3.099482 5.110569 37 H 3.878743 4.664029 6.999482 3.848031 5.900878 38 H 5.166400 4.525660 6.301256 0.971376 2.523900 39 H 6.395857 4.477976 4.487390 2.314408 3.913898 40 H 6.976617 2.573512 2.603135 5.813856 4.996053 41 H 8.309480 5.181402 2.588123 4.738910 5.444358 42 H 5.704571 2.950019 5.850886 4.851503 2.123093 43 H 2.444494 6.842040 11.079302 6.071489 6.613963 44 H 7.969273 5.990458 6.632309 4.657072 3.124177 45 H 4.424727 8.707551 12.606547 6.938776 7.966781 46 H 4.887462 7.403527 10.014385 3.873003 6.063205 47 H 6.763571 10.846059 14.431553 8.391667 9.664114 48 H 7.095791 9.851426 12.248950 6.120635 8.186667 6 7 8 9 10 6 N 0.000000 7 N 5.165252 0.000000 8 N 6.992213 2.248862 0.000000 9 N 7.588078 10.779745 12.871649 0.000000 10 C 3.185966 2.965309 4.395870 10.292323 0.000000 11 C 2.478856 4.460759 5.818957 10.006338 1.555500 12 C 3.549804 2.418896 3.591220 10.354181 1.543933 13 C 4.618019 3.308335 4.149553 11.707090 1.526685 14 C 2.999490 5.395882 6.876460 10.048494 2.542371 15 C 1.294492 4.925388 6.454981 8.843512 2.528549 16 C 5.497113 4.095132 4.243899 12.836339 2.560640 17 C 5.405821 3.647937 4.541833 12.043545 2.538844 18 C 1.376006 6.034073 7.795607 6.843744 4.380100 19 C 6.816085 4.991769 4.717899 14.115060 3.848024 20 C 6.741127 4.621380 4.990542 13.385208 3.828422 21 C 6.053495 2.198056 1.320698 12.372151 3.514604 22 C 2.309035 6.460587 7.924983 7.751132 4.750343 23 C 7.326274 5.188581 5.052896 14.338584 4.311570 24 C 2.448296 6.771825 8.696019 5.377362 5.481299 25 C 6.471608 1.320166 1.352442 11.915769 4.061992 26 C 3.731783 7.941905 9.779606 4.820035 6.766492 27 C 2.822343 6.598476 8.701862 4.819707 5.535369 28 C 4.862758 8.811099 10.736044 3.502008 7.859166 29 C 4.202638 7.617357 9.760690 3.501254 6.823352 30 C 5.054675 8.669174 10.730933 2.586101 7.887602 31 C 6.447237 9.805847 11.890418 1.159512 9.202385 32 H 3.320808 4.919619 5.893192 10.907963 2.133008 33 H 2.981653 2.703791 4.195161 9.376788 2.148313 34 H 3.951729 3.295279 3.913697 10.966341 2.194697 35 H 2.738116 5.344281 7.089230 9.234553 2.815925 36 H 4.025315 5.469297 6.754307 10.987116 2.749457 37 H 3.259209 6.400375 7.823018 10.133128 3.487879 38 H 3.764554 2.030805 4.114444 9.624464 1.927808 39 H 5.153820 3.594210 4.912569 11.311074 2.701606 40 H 7.563518 5.789033 5.194498 14.974527 4.707046 41 H 7.466782 5.235299 5.638624 13.763783 4.697952 42 H 6.360366 3.221911 2.150709 12.950836 3.900999 43 H 3.348255 7.295380 8.660760 7.720031 5.761768 44 H 7.199979 2.097641 2.145811 12.139692 4.898307 45 H 4.089601 8.332631 10.012287 5.621174 7.058427 46 H 2.442226 5.863260 8.024160 5.637214 4.754687 47 H 5.825612 9.752243 11.613653 3.483639 8.836046 48 H 4.831094 7.767162 9.970664 3.482259 7.150186 11 12 13 14 15 11 C 0.000000 12 C 2.536497 0.000000 13 C 2.513622 2.530872 0.000000 14 C 1.526393 3.891880 3.044170 0.000000 15 C 1.500485 2.878546 3.848493 2.483062 0.000000 16 C 3.168120 3.073486 1.389496 3.828091 4.492030 17 C 3.528109 3.660494 1.392828 3.549703 4.862017 18 C 3.660496 4.386721 5.852154 4.269877 2.214453 19 C 4.434697 4.380812 2.442919 4.830252 5.820651 20 C 4.700581 4.818440 2.432089 4.601903 6.116261 21 C 4.786170 2.523000 3.430638 5.986466 5.378237 22 C 3.903968 4.493293 6.147912 4.765364 2.430559 23 C 5.042566 5.082001 2.784942 5.127932 6.494312 24 C 4.918992 5.508145 6.970847 5.310020 3.574090 25 C 5.586435 3.463951 4.018064 6.503205 6.158262 26 C 6.145790 6.640477 8.267618 6.581680 4.715006 27 C 5.192138 5.761334 6.963504 5.344444 4.108670 28 C 7.331808 7.766312 9.358209 7.648919 5.958731 29 C 6.549616 7.026692 8.223584 6.609184 5.489747 30 C 7.509154 7.938710 9.342827 7.664590 6.286380 31 C 8.880686 9.260100 10.634736 8.966155 7.694757 32 H 1.090876 2.792852 2.631902 2.153451 2.109650 33 H 2.843601 1.088529 3.446953 4.170670 2.625421 34 H 2.709768 1.085021 2.902383 4.188178 3.013777 35 H 2.151659 4.167708 3.512499 1.086911 2.714512 36 H 2.164907 4.219162 2.662832 1.088749 3.433602 37 H 2.157992 4.687062 3.981591 1.088404 2.732373 38 H 3.224070 2.430477 2.676255 3.770115 3.742082 39 H 3.704218 3.902491 2.123754 3.539410 4.868552 40 H 5.154300 5.050937 3.415504 5.623430 6.474568 41 H 5.573915 5.732603 3.414838 5.289675 6.961189 42 H 4.927628 2.857615 3.740087 6.207426 5.515991 43 H 4.936292 5.355989 7.146086 5.808353 3.486980 44 H 6.443910 4.443801 4.804472 7.229857 7.012300 45 H 6.330775 6.812043 8.544052 6.888444 4.840855 46 H 4.537866 5.166152 6.111531 4.583181 3.700626 47 H 8.269254 8.665264 10.343187 8.621736 6.852487 48 H 7.010664 7.462185 8.463674 6.934504 6.119483 16 17 18 19 20 16 C 0.000000 17 C 2.365773 0.000000 18 C 6.620826 6.723584 0.000000 19 C 1.380099 2.779807 7.972675 0.000000 20 C 2.749037 1.387676 8.061679 2.420836 0.000000 21 C 3.405267 4.198210 6.823615 4.144270 4.828496 22 C 6.653760 7.218506 1.368178 8.005347 8.492787 23 C 2.358255 2.380126 8.585691 1.383630 1.382566 24 C 7.876985 7.679615 1.466632 9.217990 9.048349 25 C 4.540991 4.180442 7.319624 5.148615 4.823571 26 C 9.094850 9.039219 2.502339 10.452302 10.405900 27 C 8.050251 7.434274 2.474520 9.336447 8.800527 28 C 10.276011 10.016595 3.767684 11.623446 11.392985 29 C 9.360156 8.589179 3.749937 10.626819 9.941156 30 C 10.399339 9.819752 4.257681 11.707206 11.186884 31 C 11.736165 11.027532 5.684252 13.027433 12.381643 32 H 2.766717 3.826116 4.308298 3.982516 4.791711 33 H 4.125153 4.458999 3.611280 5.450325 5.712964 34 H 2.963436 4.214189 4.638030 4.254245 5.221358 35 H 4.551854 3.763634 4.045786 5.558295 4.913758 36 H 3.363609 2.905000 5.326079 4.128285 3.745766 37 H 4.544181 4.542123 4.327867 5.486041 5.479373 38 H 3.947155 2.844087 4.881075 4.992400 4.151531 39 H 3.341666 1.079655 6.486503 3.859404 2.143781 40 H 2.146478 3.858724 8.643733 1.078969 3.402844 41 H 3.828668 2.159616 8.812661 3.391233 1.079756 42 H 3.328342 4.692043 7.060189 4.002485 5.213155 43 H 7.572411 8.254920 2.209247 8.916660 9.518433 44 H 5.412734 4.701748 8.053031 5.893286 5.229693 45 H 9.230534 9.442391 2.731675 10.594169 10.786637 46 H 7.277102 6.468589 2.659152 8.516418 7.821815 47 H 11.210785 11.047425 4.640567 12.568598 12.423674 48 H 9.685794 8.659670 4.615246 10.893943 9.973496 21 22 23 24 25 21 C 0.000000 22 C 6.822411 0.000000 23 C 4.782151 8.811540 0.000000 24 C 7.854745 2.532149 9.714401 0.000000 25 C 2.090571 7.671455 5.251682 8.056758 0.000000 26 C 8.916711 3.020836 11.021986 1.398762 9.191383 27 C 8.021697 3.762674 9.639817 1.399450 7.875750 28 C 9.972851 4.399194 12.106783 2.416613 10.038720 29 C 9.178539 4.941394 10.857677 2.417847 8.844976 30 C 10.095119 5.201279 12.036497 2.791262 9.884439 31 C 11.335201 6.604211 13.294023 4.217851 10.976724 32 H 4.751596 4.223436 4.827755 5.680877 5.908005 33 H 3.243665 3.801348 6.100251 4.616572 3.874591 34 H 2.646533 4.424348 5.209613 5.906184 4.130400 35 H 6.317769 4.833666 5.678689 4.836118 6.514188 36 H 5.957049 5.786677 4.259122 6.358274 6.433159 37 H 6.852284 4.688818 5.872922 5.377134 7.519394 38 H 3.739351 5.604865 5.040179 5.558916 3.219481 39 H 4.681236 7.171647 3.364407 7.270837 4.255492 40 H 4.591441 8.528958 2.156368 9.953592 5.840369 41 H 5.665549 9.349151 2.136770 9.699433 5.341251 42 H 1.077228 6.857553 4.894651 8.208839 3.147490 43 H 7.550245 1.076474 9.785640 2.937134 8.463258 44 H 3.131507 8.514302 5.785940 8.658510 1.077204 45 H 9.061055 2.724906 11.282661 2.155969 9.557478 46 H 7.396754 4.021804 8.723781 2.139565 7.144807 47 H 10.832988 5.058959 13.101292 3.396495 10.957346 48 H 9.506129 5.879310 10.991845 3.398282 8.948978 26 27 28 29 30 26 C 0.000000 27 C 2.410420 0.000000 28 C 1.381003 2.782908 0.000000 29 C 2.783781 1.381575 2.422420 0.000000 30 C 2.405006 2.404012 1.399335 1.397923 0.000000 31 C 3.708436 3.708654 2.446702 2.446877 1.426590 32 H 6.800436 6.122419 8.061913 7.496545 8.370186 33 H 5.699927 4.902711 6.787346 6.130966 6.976577 34 H 6.926936 6.375099 8.147304 7.682330 8.484337 35 H 6.165974 4.622607 7.100371 5.803867 6.948807 36 H 7.651334 6.307558 8.698846 7.538149 8.653069 37 H 6.530848 5.560378 7.621591 6.804247 7.744467 38 H 6.881531 5.200971 7.727277 6.270385 7.464708 39 H 8.657866 6.847433 9.527005 7.909732 9.198264 40 H 11.132075 10.177611 12.351983 11.495581 12.522757 41 H 11.080578 9.319521 11.992254 10.378941 11.676887 42 H 9.206318 8.534893 10.344139 9.749566 10.595018 43 H 2.912883 4.303271 4.243497 5.300731 5.279281 44 H 9.795442 8.333346 10.538213 9.189154 10.263290 45 H 1.080753 3.394951 2.126264 3.864455 3.379660 46 H 3.383699 1.079539 3.862334 2.141557 3.387443 47 H 2.140368 3.863218 1.080328 3.400426 2.152329 48 H 3.864313 2.141685 3.400613 1.080549 2.150848 31 32 33 34 35 31 C 0.000000 32 H 9.767191 0.000000 33 H 8.287088 3.308963 0.000000 34 H 9.847090 2.546543 1.771786 0.000000 35 H 8.188093 3.050737 4.251346 4.685428 0.000000 36 H 9.925600 2.507581 4.716889 4.505964 1.771140 37 H 9.048995 2.475835 4.897218 4.812346 1.768724 38 H 8.627746 4.024328 2.545549 3.484419 3.476628 39 H 10.337851 4.270840 4.486268 4.657864 3.429786 40 H 13.869571 4.520256 6.129539 4.721677 6.443145 41 H 12.806259 5.759639 6.561251 6.223532 5.455974 42 H 11.883027 4.657605 3.640725 2.544414 6.695969 43 H 6.611685 5.157760 4.623612 5.191968 5.889578 44 H 11.264294 6.846453 4.759638 5.178291 7.129188 45 H 4.570842 6.833216 5.903146 6.932564 6.630361 46 H 4.585370 5.549953 4.419048 5.885349 3.767973 47 H 2.666931 8.939247 7.671790 8.979140 8.116780 48 H 2.667241 8.020753 6.619197 8.219930 6.021464 36 37 38 39 40 36 H 0.000000 37 H 1.767646 0.000000 38 H 3.941407 4.808309 0.000000 39 H 3.036252 4.586282 2.380501 0.000000 40 H 4.953063 6.155833 5.963551 4.938282 0.000000 41 H 4.393915 6.160028 4.707667 2.496379 4.285768 42 H 6.173772 6.961277 4.547784 5.333684 4.215171 43 H 6.827292 5.657538 6.584069 8.226817 9.375505 44 H 7.118118 8.280442 3.738048 4.621899 6.613272 45 H 7.968838 6.744251 7.404025 9.171975 11.187506 46 H 5.469587 4.942097 4.298786 5.827598 9.407266 47 H 9.685387 8.534606 8.752181 10.583100 13.261209 48 H 7.774060 7.209413 6.360469 7.876422 11.818277 41 42 43 44 45 41 H 0.000000 42 H 6.136296 0.000000 43 H 10.393226 7.519145 0.000000 44 H 5.551480 4.160551 9.308606 0.000000 45 H 11.533720 9.230308 2.257250 10.240594 0.000000 46 H 8.295923 7.971211 4.768347 7.575161 4.281848 47 H 13.043825 11.159750 4.694390 11.464967 2.450089 48 H 10.305237 10.165560 6.317705 9.178711 4.944966 46 47 48 46 H 0.000000 47 H 4.942658 0.000000 48 H 2.475468 4.291656 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2855018 0.0627109 0.0605818 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7126955019 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.6729010530 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125083.chk" B after Tr= 0.007646 -0.005159 -0.009090 Rot= 1.000000 0.000664 0.000138 -0.000408 Ang= 0.09 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 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 3.55D-15 for 237. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 2590 2162. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 237. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3660 237. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55917745 A.U. after 11 cycles NFock= 11 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 0.000076491 0.000029898 -0.000478298 2 9 0.000028516 0.000261286 -0.000614684 3 9 -0.000824160 -0.000137972 -0.000210934 4 8 0.000775493 -0.000627278 0.000236787 5 7 -0.000186494 0.001066812 -0.000538770 6 7 0.000805375 0.000315475 -0.000549808 7 7 0.000536675 -0.000667094 -0.000611283 8 7 -0.001249953 0.001205883 0.000325032 9 7 0.000166694 0.000024351 -0.000006416 10 6 -0.000421766 -0.000694064 0.000459104 11 6 -0.000199037 0.000565568 -0.000201763 12 6 0.000630219 -0.000586476 -0.000493535 13 6 -0.000111678 0.000296582 -0.000311497 14 6 0.000131742 0.000268672 0.000204893 15 6 -0.000438577 0.000203693 0.000788197 16 6 0.000411097 -0.000127406 0.000985008 17 6 0.000256378 0.000425145 0.000492881 18 6 -0.000214343 -0.000253788 -0.000453802 19 6 -0.000504875 -0.000065825 -0.000270128 20 6 -0.000600314 -0.000031899 -0.000084851 21 6 0.000568573 -0.000345703 -0.001327493 22 6 -0.000240400 0.000029718 0.000255304 23 6 0.001347195 0.000252380 0.000400599 24 6 -0.000354441 0.000063198 -0.000286809 25 6 -0.000017970 -0.001311379 0.001728033 26 6 -0.000098238 -0.000023642 0.000057849 27 6 -0.000110058 -0.000321483 0.000827641 28 6 0.000236546 0.000121672 -0.000287654 29 6 0.000284344 0.000148136 -0.000303251 30 6 -0.000016522 -0.000103530 0.000379461 31 6 -0.000158466 0.000010898 -0.000146809 32 1 0.000055481 0.000065384 -0.000226032 33 1 -0.000013087 0.000008946 0.000100553 34 1 -0.000378188 -0.000210224 0.000242951 35 1 0.000072909 -0.000009186 -0.000291911 36 1 0.000128019 -0.000009578 0.000064623 37 1 0.000116974 -0.000006530 -0.000044850 38 1 0.000001320 0.000151803 0.000273560 39 1 -0.000267087 -0.000273688 -0.000220670 40 1 0.000081008 -0.000024276 -0.000003434 41 1 0.000127538 0.000008114 0.000052640 42 1 -0.000117775 0.000391788 0.000022736 43 1 -0.000158703 0.000019164 0.000025021 44 1 -0.000026315 -0.000116744 0.000150745 45 1 0.000028432 0.000042761 -0.000074477 46 1 -0.000070565 0.000018519 -0.000119506 47 1 -0.000061240 -0.000007610 -0.000027474 48 1 -0.000026769 -0.000040473 0.000112521 ------------------------------------------------------------------- Cartesian Forces: Max 0.001728033 RMS 0.000433317 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001485038 RMS 0.000319322 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= -1.60D-04 DEPred=-2.37D-04 R= 6.74D-01 TightC=F SS= 1.41D+00 RLast= 1.93D-01 DXNew= 5.0454D-01 5.7945D-01 Trust test= 6.74D-01 RLast= 1.93D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Eigenvalues --- 0.00230 0.00272 0.00415 0.00438 0.00781 Eigenvalues --- 0.01134 0.01206 0.01295 0.01456 0.01648 Eigenvalues --- 0.01720 0.01723 0.01741 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 0.02293 Eigenvalues --- 0.02313 0.02317 0.02328 0.02335 0.02411 Eigenvalues --- 0.02516 0.02568 0.02593 0.03891 0.04448 Eigenvalues --- 0.04808 0.04951 0.05451 0.05665 0.05757 Eigenvalues --- 0.05824 0.06412 0.07010 0.09206 0.12614 Eigenvalues --- 0.14863 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 0.16045 0.16750 Eigenvalues --- 0.16822 0.17430 0.18128 0.21594 0.22011 Eigenvalues --- 0.22380 0.22509 0.23276 0.23635 0.23799 Eigenvalues --- 0.23869 0.24143 0.24552 0.24634 0.24773 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.26635 0.28016 0.29678 0.29767 Eigenvalues --- 0.30047 0.30230 0.32674 0.33341 0.34556 Eigenvalues --- 0.34936 0.34948 0.34974 0.35182 0.35443 Eigenvalues --- 0.35816 0.35927 0.35938 0.35994 0.36014 Eigenvalues --- 0.36052 0.36145 0.36216 0.36329 0.36421 Eigenvalues --- 0.36495 0.39070 0.41295 0.42129 0.42885 Eigenvalues --- 0.43395 0.43695 0.44939 0.45985 0.46242 Eigenvalues --- 0.47309 0.47390 0.47746 0.47980 0.48061 Eigenvalues --- 0.48326 0.48816 0.48895 0.49657 0.52249 Eigenvalues --- 0.53081 0.53497 0.55667 0.56860 0.59646 Eigenvalues --- 0.61731 0.65780 1.28338 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-1.43229121D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.65640 0.34360 Iteration 1 RMS(Cart)= 0.03911726 RMS(Int)= 0.00019845 Iteration 2 RMS(Cart)= 0.00047050 RMS(Int)= 0.00000346 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000346 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29694 -0.00053 0.00103 -0.00307 -0.00203 3.29491 R2 3.23367 -0.00037 0.00114 -0.00284 -0.00170 3.23197 R3 2.55680 -0.00061 0.00104 -0.00266 -0.00161 2.55518 R4 2.53031 0.00086 -0.00150 0.00371 0.00221 2.53252 R5 2.65729 -0.00016 -0.00184 0.00292 0.00107 2.65836 R6 1.83563 0.00012 0.00007 0.00004 0.00011 1.83575 R7 2.55265 -0.00091 -0.00088 0.00029 -0.00060 2.55205 R8 2.72827 0.00051 -0.00060 0.00202 0.00142 2.72969 R9 2.53089 0.00012 0.00138 -0.00220 -0.00082 2.53007 R10 2.44624 0.00061 -0.00127 0.00288 0.00162 2.44785 R11 2.60027 -0.00035 -0.00102 0.00125 0.00023 2.60050 R12 2.49475 0.00029 0.00046 -0.00044 0.00001 2.49477 R13 2.49576 -0.00024 -0.00205 0.00325 0.00120 2.49695 R14 2.55575 -0.00036 -0.00099 0.00120 0.00021 2.55595 R15 2.19116 0.00015 -0.00043 0.00084 0.00040 2.19156 R16 2.93947 -0.00121 -0.00069 -0.00215 -0.00285 2.93662 R17 2.91761 -0.00071 -0.00065 -0.00079 -0.00144 2.91617 R18 2.88502 -0.00008 -0.00012 0.00001 -0.00011 2.88491 R19 2.88447 -0.00009 -0.00027 0.00023 -0.00003 2.88443 R20 2.83551 -0.00039 -0.00068 0.00026 -0.00042 2.83509 R21 2.06146 -0.00022 0.00061 -0.00153 -0.00092 2.06054 R22 2.05702 -0.00000 0.00023 -0.00040 -0.00017 2.05685 R23 2.05039 0.00040 0.00039 0.00019 0.00058 2.05098 R24 2.62577 -0.00003 -0.00026 0.00041 0.00015 2.62592 R25 2.63206 -0.00011 -0.00044 0.00059 0.00015 2.63222 R26 2.05396 0.00024 -0.00002 0.00055 0.00053 2.05450 R27 2.05744 -0.00014 0.00008 -0.00045 -0.00037 2.05707 R28 2.05679 0.00003 0.00015 -0.00018 -0.00004 2.05675 R29 2.60801 0.00015 -0.00009 0.00039 0.00030 2.60831 R30 2.62233 0.00023 -0.00016 0.00065 0.00049 2.62282 R31 2.04025 -0.00010 0.00012 -0.00042 -0.00030 2.03996 R32 2.58548 0.00028 0.00008 0.00025 0.00033 2.58581 R33 2.77153 -0.00024 -0.00015 -0.00024 -0.00039 2.77114 R34 2.61468 -0.00027 -0.00003 -0.00037 -0.00041 2.61427 R35 2.03896 -0.00005 -0.00013 0.00011 -0.00001 2.03894 R36 2.61267 -0.00019 -0.00007 -0.00018 -0.00025 2.61242 R37 2.04044 -0.00009 -0.00011 0.00000 -0.00010 2.04034 R38 2.03567 -0.00011 0.00002 -0.00026 -0.00024 2.03542 R39 2.03424 -0.00008 -0.00022 0.00022 -0.00000 2.03424 R40 2.64328 0.00009 -0.00077 0.00146 0.00070 2.64398 R41 2.64458 -0.00055 -0.00102 0.00085 -0.00017 2.64440 R42 2.03562 -0.00018 -0.00026 0.00007 -0.00019 2.03543 R43 2.60972 0.00023 0.00019 0.00004 0.00023 2.60995 R44 2.04233 -0.00008 0.00039 -0.00084 -0.00045 2.04187 R45 2.61080 0.00029 0.00035 -0.00017 0.00018 2.61098 R46 2.04003 0.00012 0.00041 -0.00044 -0.00004 2.03999 R47 2.64436 -0.00026 -0.00081 0.00099 0.00018 2.64454 R48 2.04152 -0.00007 0.00008 -0.00028 -0.00020 2.04133 R49 2.64169 -0.00005 -0.00054 0.00084 0.00030 2.64199 R50 2.04194 -0.00012 0.00001 -0.00027 -0.00026 2.04168 R51 2.69586 0.00008 0.00086 -0.00134 -0.00048 2.69538 A1 1.56001 -0.00004 -0.00102 0.00155 0.00053 1.56054 A2 1.86629 -0.00037 -0.00015 -0.00150 -0.00165 1.86464 A3 2.09197 0.00002 -0.00054 0.00087 0.00033 2.09230 A4 1.91269 0.00010 -0.00055 0.00101 0.00046 1.91314 A5 2.26950 -0.00014 0.00082 -0.00198 -0.00116 2.26834 A6 1.95482 -0.00045 0.00063 -0.00233 -0.00169 1.95313 A7 1.79268 -0.00093 -0.00176 0.00004 -0.00173 1.79095 A8 1.79583 -0.00149 -0.00223 -0.00092 -0.00315 1.79269 A9 1.87848 -0.00077 -0.00190 -0.00008 -0.00199 1.87649 A10 1.89800 0.00014 -0.00064 0.00041 -0.00023 1.89777 A11 1.92440 0.00075 0.00141 0.00361 0.00503 1.92943 A12 1.91714 0.00035 0.00050 -0.00122 -0.00072 1.91643 A13 1.90724 0.00060 0.00053 0.00271 0.00323 1.91047 A14 1.93763 -0.00106 0.00004 -0.00529 -0.00525 1.93239 A15 1.94012 0.00028 -0.00127 0.00315 0.00189 1.94202 A16 1.94874 -0.00027 -0.00156 0.00068 -0.00087 1.94786 A17 1.85149 -0.00005 0.00073 -0.00118 -0.00045 1.85104 A18 1.92395 -0.00009 -0.00106 0.00099 -0.00005 1.92390 A19 1.91299 0.00006 0.00259 -0.00252 0.00007 1.91306 A20 1.88416 0.00007 0.00078 -0.00144 -0.00066 1.88350 A21 1.93030 -0.00065 0.00010 -0.00280 -0.00270 1.92760 A22 1.90094 0.00027 0.00119 -0.00038 0.00081 1.90174 A23 1.88357 0.00009 0.00016 -0.00144 -0.00128 1.88229 A24 1.88744 0.00019 -0.00173 0.00441 0.00267 1.89012 A25 1.95497 0.00013 -0.00039 0.00029 -0.00011 1.95486 A26 1.90600 -0.00003 0.00074 -0.00009 0.00065 1.90665 A27 2.14246 -0.00138 0.00074 -0.00549 -0.00475 2.13771 A28 2.10764 0.00131 -0.00063 0.00504 0.00439 2.11203 A29 2.03306 0.00008 -0.00011 0.00050 0.00039 2.03344 A30 1.91458 0.00023 -0.00216 0.00482 0.00265 1.91723 A31 1.93103 -0.00003 0.00002 -0.00017 -0.00016 1.93087 A32 1.92179 0.00001 0.00070 -0.00118 -0.00047 1.92132 A33 1.90225 -0.00010 0.00059 -0.00151 -0.00091 1.90134 A34 1.89888 -0.00012 0.00028 -0.00100 -0.00072 1.89815 A35 1.89482 0.00001 0.00060 -0.00104 -0.00044 1.89438 A36 1.98585 0.00030 0.00037 0.00036 0.00073 1.98658 A37 2.11898 -0.00043 0.00033 -0.00192 -0.00159 2.11739 A38 2.17833 0.00013 -0.00073 0.00162 0.00089 2.17922 A39 2.07520 -0.00031 0.00019 -0.00128 -0.00109 2.07410 A40 2.04759 0.00028 -0.00019 0.00114 0.00095 2.04854 A41 2.16038 0.00003 -0.00000 0.00013 0.00013 2.16051 A42 2.12960 -0.00016 -0.00010 -0.00032 -0.00041 2.12919 A43 2.05676 0.00043 -0.00140 0.00433 0.00293 2.05969 A44 2.09682 -0.00028 0.00149 -0.00402 -0.00253 2.09429 A45 1.99984 0.00014 -0.00036 0.00102 0.00066 2.00049 A46 2.07495 -0.00019 -0.00166 0.00229 0.00063 2.07558 A47 2.20837 0.00005 0.00201 -0.00330 -0.00129 2.20708 A48 2.04451 -0.00015 0.00049 -0.00139 -0.00090 2.04361 A49 2.11367 0.00002 0.00029 -0.00049 -0.00020 2.11347 A50 2.12500 0.00013 -0.00078 0.00188 0.00110 2.12610 A51 2.06731 -0.00000 0.00066 -0.00115 -0.00049 2.06682 A52 2.12318 -0.00011 0.00047 -0.00133 -0.00086 2.12232 A53 2.09269 0.00011 -0.00114 0.00249 0.00135 2.09404 A54 1.92359 0.00084 0.00177 -0.00029 0.00147 1.92506 A55 2.13929 -0.00006 -0.00035 0.00093 0.00057 2.13985 A56 2.22031 -0.00078 -0.00141 -0.00064 -0.00206 2.21825 A57 1.92424 0.00005 0.00037 -0.00060 -0.00023 1.92401 A58 2.10905 -0.00016 0.00029 -0.00114 -0.00085 2.10820 A59 2.24987 0.00011 -0.00066 0.00176 0.00110 2.25097 A60 2.06806 -0.00012 0.00031 -0.00088 -0.00057 2.06750 A61 2.08363 -0.00009 0.00063 -0.00136 -0.00073 2.08290 A62 2.13149 0.00021 -0.00095 0.00224 0.00129 2.13278 A63 2.12354 0.00025 0.00172 -0.00219 -0.00047 2.12307 A64 2.08354 -0.00014 -0.00158 0.00232 0.00074 2.08428 A65 2.07610 -0.00011 -0.00014 -0.00012 -0.00026 2.07583 A66 1.99982 0.00147 0.00274 0.00011 0.00285 2.00267 A67 2.12504 -0.00069 -0.00102 -0.00043 -0.00146 2.12358 A68 2.15830 -0.00078 -0.00172 0.00033 -0.00138 2.15692 A69 2.10778 0.00005 0.00017 -0.00011 0.00007 2.10785 A70 2.09896 0.00000 -0.00053 0.00096 0.00043 2.09939 A71 2.07641 -0.00006 0.00035 -0.00085 -0.00050 2.07592 A72 2.10799 0.00013 -0.00064 0.00149 0.00085 2.10883 A73 2.07279 0.00000 -0.00145 0.00262 0.00117 2.07396 A74 2.10241 -0.00013 0.00209 -0.00411 -0.00202 2.10039 A75 2.09029 -0.00001 0.00076 -0.00131 -0.00055 2.08974 A76 2.10019 -0.00001 0.00099 -0.00179 -0.00080 2.09940 A77 2.09269 0.00002 -0.00175 0.00310 0.00135 2.09403 A78 2.08992 -0.00001 0.00149 -0.00263 -0.00114 2.08878 A79 2.10122 -0.00002 0.00021 -0.00044 -0.00024 2.10098 A80 2.09205 0.00003 -0.00170 0.00308 0.00138 2.09342 A81 2.09429 -0.00006 -0.00164 0.00268 0.00104 2.09533 A82 2.09346 0.00012 0.00047 -0.00045 0.00002 2.09348 A83 2.09544 -0.00007 0.00117 -0.00223 -0.00107 2.09437 A84 3.14338 -0.00016 -0.00104 -0.00507 -0.00611 3.13727 A85 3.14130 0.00002 -0.00004 0.00084 0.00080 3.14210 D1 0.00360 0.00006 0.00054 0.00211 0.00266 0.00626 D2 -3.13053 -0.00001 0.00339 -0.00659 -0.00321 -3.13373 D3 -0.00175 -0.00012 -0.00100 -0.00305 -0.00404 -0.00579 D4 3.13369 -0.00002 -0.00074 0.00009 -0.00066 3.13303 D5 -2.88821 0.00033 0.00919 -0.00764 0.00155 -2.88666 D6 -0.81219 0.00039 0.00837 -0.00892 -0.00055 -0.81274 D7 1.31606 -0.00036 0.00889 -0.01293 -0.00404 1.31202 D8 3.02387 0.00004 0.00003 0.00145 0.00148 3.02536 D9 0.01223 0.00016 0.00185 0.00235 0.00420 0.01643 D10 -1.03085 0.00010 0.00263 0.00357 0.00620 -1.02464 D11 1.04109 0.00011 0.00130 0.00706 0.00836 1.04945 D12 3.10832 0.00028 0.00294 0.00592 0.00886 3.11718 D13 1.95062 -0.00002 0.00024 0.00279 0.00303 1.95365 D14 -2.26063 -0.00000 -0.00109 0.00628 0.00519 -2.25544 D15 -0.19340 0.00017 0.00055 0.00514 0.00569 -0.18771 D16 -0.01815 -0.00021 -0.00211 -0.00318 -0.00528 -0.02343 D17 3.12271 0.00004 -0.00241 0.00489 0.00249 3.12519 D18 -3.01244 -0.00011 0.00011 -0.00248 -0.00238 -3.01481 D19 0.12842 0.00015 -0.00020 0.00559 0.00539 0.13381 D20 -0.00437 0.00002 0.00007 -0.00052 -0.00045 -0.00482 D21 3.12946 0.00009 -0.00287 0.00851 0.00564 3.13511 D22 0.00302 -0.00012 -0.00089 -0.00194 -0.00283 0.00019 D23 -3.13108 -0.00009 0.00036 -0.00290 -0.00253 -3.13361 D24 -0.00267 -0.00007 -0.00111 -0.00080 -0.00190 -0.00457 D25 3.13260 -0.00005 -0.00093 0.00006 -0.00087 3.13173 D26 0.01528 0.00014 0.00130 0.00248 0.00377 0.01905 D27 -3.12553 -0.00013 0.00162 -0.00606 -0.00444 -3.12996 D28 -0.00777 -0.00004 -0.00008 -0.00102 -0.00110 -0.00887 D29 3.14028 -0.00007 -0.00027 -0.00189 -0.00215 3.13813 D30 -0.93317 -0.00006 0.01818 0.00612 0.02431 -0.90886 D31 1.22324 -0.00017 0.01478 0.01022 0.02500 1.24824 D32 -3.01155 -0.00026 0.01532 0.00815 0.02347 -2.98808 D33 -2.99689 0.00002 0.01978 0.00636 0.02613 -2.97076 D34 -0.84048 -0.00008 0.01637 0.01045 0.02682 -0.81366 D35 1.20791 -0.00017 0.01691 0.00838 0.02529 1.23320 D36 1.15669 0.00073 0.01907 0.01195 0.03102 1.18771 D37 -2.97008 0.00062 0.01566 0.01604 0.03170 -2.93838 D38 -0.92169 0.00053 0.01621 0.01397 0.03018 -0.89152 D39 1.28450 0.00047 0.00588 0.00310 0.00899 1.29349 D40 -0.79561 0.00040 0.00544 0.00251 0.00795 -0.78766 D41 -2.89678 0.00023 0.00590 -0.00047 0.00543 -2.89135 D42 -2.94707 -0.00018 0.00351 0.00254 0.00605 -2.94103 D43 1.25600 -0.00025 0.00306 0.00195 0.00501 1.26101 D44 -0.84517 -0.00042 0.00352 -0.00103 0.00249 -0.84268 D45 -0.83567 0.00011 0.00452 0.00169 0.00621 -0.82946 D46 -2.91579 0.00004 0.00408 0.00109 0.00517 -2.91062 D47 1.26623 -0.00013 0.00454 -0.00188 0.00266 1.26888 D48 -3.03315 0.00008 0.01301 -0.00862 0.00440 -3.02875 D49 0.11695 -0.00004 0.01316 -0.01521 -0.00204 0.11491 D50 1.18871 0.00021 0.01416 -0.01230 0.00185 1.19056 D51 -1.94438 0.00009 0.01431 -0.01889 -0.00458 -1.94896 D52 -0.92852 0.00006 0.01317 -0.00917 0.00399 -0.92453 D53 2.22159 -0.00006 0.01331 -0.01576 -0.00245 2.21914 D54 1.13792 -0.00016 -0.00302 -0.00389 -0.00691 1.13101 D55 -0.96134 -0.00016 -0.00237 -0.00501 -0.00739 -0.96872 D56 -3.05600 -0.00016 -0.00359 -0.00284 -0.00643 -3.06243 D57 -1.03258 0.00005 0.00062 -0.00772 -0.00710 -1.03968 D58 -3.13184 0.00005 0.00127 -0.00884 -0.00757 -3.13941 D59 1.05669 0.00005 0.00005 -0.00667 -0.00662 1.05007 D60 -3.10410 -0.00002 -0.00128 -0.00501 -0.00630 -3.11040 D61 1.07983 -0.00002 -0.00064 -0.00613 -0.00677 1.07306 D62 -1.01483 -0.00002 -0.00186 -0.00396 -0.00582 -1.02065 D63 1.88866 -0.00018 -0.00092 -0.00868 -0.00960 1.87906 D64 -1.24461 -0.00026 0.00224 -0.01838 -0.01614 -1.26074 D65 -2.22899 -0.00008 -0.00441 -0.00340 -0.00782 -2.23681 D66 0.92093 -0.00015 -0.00125 -0.01310 -0.01435 0.90657 D67 -0.13993 -0.00001 -0.00140 -0.00676 -0.00817 -0.14809 D68 3.00999 -0.00009 0.00176 -0.01646 -0.01470 2.99529 D69 0.01071 -0.00000 0.00099 -0.00290 -0.00190 0.00881 D70 -3.13809 -0.00009 0.00042 -0.00463 -0.00419 3.14090 D71 -3.13905 0.00012 0.00085 0.00344 0.00428 -3.13477 D72 -0.00467 0.00004 0.00028 0.00172 0.00199 -0.00268 D73 3.13517 0.00008 -0.00047 0.00498 0.00452 3.13969 D74 -0.00412 0.00019 0.00074 0.00670 0.00746 0.00334 D75 0.00157 -0.00002 -0.00034 -0.00118 -0.00152 0.00005 D76 -3.13772 0.00009 0.00088 0.00054 0.00142 -3.13630 D77 3.13932 -0.00012 -0.00078 -0.00274 -0.00352 3.13580 D78 -0.00008 -0.00010 -0.00023 -0.00283 -0.00305 -0.00313 D79 0.00483 -0.00003 -0.00022 -0.00103 -0.00125 0.00358 D80 -3.13457 -0.00001 0.00033 -0.00111 -0.00079 -3.13535 D81 0.00109 0.00000 0.00035 0.00001 0.00037 0.00146 D82 -3.14152 0.00004 0.00017 0.00135 0.00152 -3.14000 D83 3.14033 -0.00011 -0.00090 -0.00173 -0.00262 3.13771 D84 -0.00228 -0.00007 -0.00108 -0.00040 -0.00147 -0.00375 D85 -0.00026 0.00016 0.00128 0.00348 0.00477 0.00450 D86 -3.13506 0.00005 0.00100 0.00004 0.00104 -3.13402 D87 3.13316 0.00012 -0.00011 0.00455 0.00445 3.13761 D88 -0.00164 0.00002 -0.00039 0.00111 0.00072 -0.00092 D89 -3.01348 -0.00005 0.00038 -0.00416 -0.00377 -3.01725 D90 0.13061 -0.00010 0.00050 -0.00613 -0.00563 0.12498 D91 0.13659 -0.00002 0.00182 -0.00526 -0.00344 0.13315 D92 -3.00250 -0.00006 0.00193 -0.00723 -0.00530 -3.00780 D93 -3.14158 -0.00001 -0.00040 0.00048 0.00008 -3.14150 D94 -0.00186 0.00001 0.00023 -0.00026 -0.00003 -0.00190 D95 -0.00220 -0.00003 -0.00095 0.00056 -0.00039 -0.00259 D96 3.13752 -0.00001 -0.00033 -0.00017 -0.00050 3.13702 D97 3.13875 0.00002 0.00034 -0.00000 0.00033 3.13908 D98 -0.00095 0.00000 -0.00029 0.00074 0.00045 -0.00051 D99 -0.00184 -0.00001 0.00051 -0.00131 -0.00080 -0.00264 D100 -3.14155 -0.00003 -0.00012 -0.00057 -0.00069 3.14095 D101 -3.13395 -0.00005 0.00031 -0.00239 -0.00208 -3.13602 D102 0.01646 -0.00004 0.00099 -0.00326 -0.00227 0.01419 D103 0.00516 -0.00001 0.00020 -0.00042 -0.00023 0.00493 D104 -3.12762 0.00000 0.00088 -0.00130 -0.00042 -3.12804 D105 3.13527 0.00005 -0.00043 0.00254 0.00211 3.13737 D106 -0.00310 0.00003 -0.00049 0.00196 0.00147 -0.00163 D107 -0.00389 0.00001 -0.00033 0.00063 0.00030 -0.00359 D108 3.14092 -0.00002 -0.00038 0.00005 -0.00033 3.14059 D109 -0.00296 0.00000 0.00006 -0.00015 -0.00009 -0.00304 D110 -3.14023 0.00001 0.00025 -0.00006 0.00019 -3.14003 D111 3.12994 -0.00001 -0.00061 0.00072 0.00011 3.13005 D112 -0.00733 0.00000 -0.00042 0.00081 0.00039 -0.00694 D113 0.00045 0.00000 0.00019 -0.00025 -0.00006 0.00039 D114 -3.13914 -0.00002 -0.00002 -0.00046 -0.00048 -3.13963 D115 3.13877 0.00002 0.00024 0.00035 0.00059 3.13936 D116 -0.00083 0.00001 0.00003 0.00014 0.00017 -0.00066 D117 -0.00057 0.00001 -0.00020 0.00053 0.00033 -0.00024 D118 -3.14087 0.00002 0.00004 0.00078 0.00081 -3.14006 D119 3.13672 -0.00001 -0.00038 0.00043 0.00004 3.13677 D120 -0.00358 0.00001 -0.00014 0.00067 0.00053 -0.00305 D121 0.00181 -0.00001 0.00007 -0.00033 -0.00025 0.00155 D122 -3.14108 -0.00002 -0.00017 -0.00057 -0.00074 3.14137 D123 3.14142 0.00001 0.00029 -0.00012 0.00016 3.14158 D124 -0.00147 -0.00001 0.00005 -0.00037 -0.00032 -0.00179 Item Value Threshold Converged? Maximum Force 0.001485 0.000002 NO RMS Force 0.000319 0.000001 NO Maximum Displacement 0.177595 0.000006 NO RMS Displacement 0.039172 0.000004 NO Predicted change in Energy=-7.228843D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740140 -1.619117 2.590422 2 9 0 -3.535365 -0.889287 1.751147 3 9 0 -6.946151 -0.941649 -1.444392 4 8 0 -0.788388 0.282837 -1.254345 5 7 0 -2.148980 1.987031 0.773363 6 7 0 1.555382 -1.048404 0.234115 7 7 0 -1.944619 2.721799 -0.341164 8 7 0 -3.757075 3.463460 0.768790 9 7 0 8.643924 0.856624 -1.695449 10 6 0 -1.498796 -0.196990 -0.138991 11 6 0 -0.871029 -1.560136 0.264295 12 6 0 -1.344992 0.812219 1.018255 13 6 0 -2.971335 -0.398465 -0.487749 14 6 0 -0.787048 -2.506184 -0.930597 15 6 0 0.484657 -1.382809 0.881916 16 6 0 -3.923907 -0.739543 0.464717 17 6 0 -3.426035 -0.248501 -1.795784 18 6 0 2.648985 -0.953549 1.064030 19 6 0 -5.261301 -0.927397 0.179761 20 6 0 -4.759468 -0.428939 -2.136022 21 6 0 -3.239525 2.430969 1.410678 22 6 0 2.391307 -1.226130 2.379966 23 6 0 -5.653635 -0.765834 -1.136979 24 6 0 3.943806 -0.573215 0.490287 25 6 0 -2.933425 3.595340 -0.295918 26 6 0 5.119364 -0.601485 1.248465 27 6 0 4.010902 -0.170445 -0.848175 28 6 0 6.328377 -0.233192 0.691550 29 6 0 5.214709 0.198793 -1.416970 30 6 0 6.381641 0.169909 -0.647508 31 6 0 7.628091 0.549413 -1.227829 32 1 0 -1.531563 -1.984234 1.021124 33 1 0 -0.298688 1.105986 1.078638 34 1 0 -1.653547 0.390352 1.969445 35 1 0 -0.104607 -2.102031 -1.674184 36 1 0 -1.767318 -2.637794 -1.385238 37 1 0 -0.420093 -3.479838 -0.611340 38 1 0 -1.021599 1.220546 -1.354342 39 1 0 -2.705430 0.011421 -2.556366 40 1 0 -5.965242 -1.186374 0.955362 41 1 0 -5.104767 -0.312486 -3.152369 42 1 0 -3.603068 1.982710 2.320098 43 1 0 3.066322 -1.215027 3.218432 44 1 0 -3.056003 4.350556 -1.054058 45 1 0 5.094695 -0.920891 2.280393 46 1 0 3.102985 -0.150174 -1.431816 47 1 0 7.231453 -0.259338 1.283711 48 1 0 5.257859 0.510307 -2.450595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417802 0.000000 3 F 8.707339 4.674150 0.000000 4 O 4.553687 4.237068 6.281205 0.000000 5 N 4.965181 3.339361 6.042223 2.977766 0.000000 6 N 2.557835 5.314359 8.666305 3.079119 4.819435 7 N 5.886058 4.466339 6.297086 2.849440 1.350489 8 N 7.026797 4.467728 5.871404 4.798181 2.183079 9 N 9.325652 12.777414 15.695454 9.460038 11.129225 10 C 3.805913 2.863480 5.650865 1.406743 2.454603 11 C 2.830232 3.124013 6.341076 2.389486 3.804563 12 C 3.568036 2.868796 6.365035 2.398909 1.444490 13 C 4.973949 2.360443 4.124243 2.411866 2.820862 14 C 3.939132 4.166456 6.375446 2.807748 4.994729 15 C 1.743590 4.142428 7.798926 2.993098 4.278277 16 C 5.200539 1.352144 3.580433 3.719128 3.268002 17 C 6.202774 3.606007 3.604878 2.744569 3.637168 18 C 2.533090 6.222736 9.917609 4.326551 5.634888 19 C 6.504388 2.334430 2.340255 4.850596 4.304974 20 C 7.348570 4.101272 2.350066 4.129582 4.595223 21 C 5.799373 3.350752 5.767587 4.210094 1.338858 22 C 1.710287 5.969449 10.094294 5.059216 5.789627 23 C 7.449964 3.583794 1.340154 4.978364 4.848740 24 C 3.970889 7.591289 11.066612 5.115684 6.614910 25 C 7.001186 4.966356 6.164838 4.061089 2.084556 26 C 4.691911 8.674091 12.367047 6.476698 7.730133 27 C 4.961903 8.013698 11.000329 4.837729 6.725194 28 C 6.062582 9.942164 13.463925 7.396022 8.763657 29 C 6.275807 9.369348 12.214249 6.005887 7.887919 30 C 6.746209 10.257799 13.397784 7.196549 8.836985 31 C 8.168564 11.643320 14.651918 8.420741 10.082789 32 H 2.785075 2.397303 6.040158 3.296920 4.026603 33 H 3.284942 3.861278 7.399140 2.521942 2.071960 34 H 3.186426 2.286126 6.437405 3.339593 2.055590 35 H 4.374205 4.997374 6.943056 2.516231 5.185594 36 H 4.809462 4.002522 5.449837 3.083103 5.118030 37 H 3.880683 4.690119 7.051653 3.834947 5.898568 38 H 5.169969 4.518239 6.307418 0.971435 2.526978 39 H 6.404688 4.478252 4.486485 2.333232 3.911491 40 H 6.915405 2.574069 2.604015 5.817319 4.966636 41 H 8.297582 5.180752 2.589156 4.752687 5.425480 42 H 5.648867 2.928593 5.822325 4.856814 2.122918 43 H 2.443114 6.770621 11.048361 6.091643 6.590214 44 H 7.958011 5.962795 6.579745 4.661387 3.122245 45 H 4.421062 8.646331 12.603826 6.968070 7.949716 46 H 4.890729 7.399002 10.080265 3.919410 6.083880 47 H 6.759707 10.795355 14.453808 8.429325 9.659149 48 H 7.096203 9.845521 12.331200 6.167646 8.211936 6 7 8 9 10 6 N 0.000000 7 N 5.176426 0.000000 8 N 6.990350 2.251012 0.000000 9 N 7.589452 10.836522 12.909409 0.000000 10 C 3.192509 2.959554 4.395769 10.315397 0.000000 11 C 2.479970 4.455799 5.815522 10.010777 1.553994 12 C 3.533972 2.419518 3.592973 10.351068 1.543171 13 C 4.629759 3.288112 4.136514 11.745128 1.526629 14 C 2.994771 5.386948 6.880816 10.041748 2.542755 15 C 1.295347 4.923933 6.441383 8.844858 2.526362 16 C 5.492830 4.067913 4.217290 12.851632 2.557341 17 C 5.438276 3.623976 4.523858 12.120862 2.542021 18 C 1.376127 6.048467 7.786831 6.843299 4.384487 19 C 6.817974 4.958667 4.678599 14.144060 3.845978 20 C 6.773375 4.590429 4.959183 13.472108 3.830654 21 C 6.039989 2.197798 1.321331 12.383173 3.512518 22 C 2.309770 6.464592 7.898781 7.748684 4.747333 23 C 7.343682 5.153029 5.011570 14.400154 4.310714 24 C 2.448673 6.798675 8.699188 5.377080 5.491762 25 C 6.480330 1.320173 1.352551 11.978910 4.057653 26 C 3.732373 7.966868 9.774714 4.818219 6.774119 27 C 2.823427 6.640057 8.727044 4.820544 5.555215 28 C 4.863672 8.845391 10.741860 3.499603 7.871197 29 C 4.203838 7.666739 9.794310 3.502829 6.845510 30 C 5.055128 8.713931 10.753926 2.586056 7.905345 31 C 6.447332 9.856075 11.920577 1.159726 9.221862 32 H 3.320300 4.916624 5.890156 10.908290 2.131005 33 H 2.965163 2.708465 4.196919 9.366325 2.149564 34 H 3.921557 3.295343 3.912851 10.940144 2.194179 35 H 2.739945 5.332160 7.091075 9.235306 2.815984 36 H 4.023531 5.463219 6.769363 10.986407 2.753682 37 H 3.244868 6.391985 7.826212 10.106266 3.487664 38 H 3.783141 2.032795 4.125674 9.678385 1.927226 39 H 5.202358 3.582192 4.907056 11.413298 2.709815 40 H 7.556389 5.755015 5.150900 14.987607 4.703789 41 H 7.507824 5.205410 5.607989 13.875012 4.700725 42 H 6.336291 3.221649 2.150092 12.937601 3.902074 43 H 3.349157 7.299237 8.628310 7.716710 5.757516 44 H 7.216164 2.096722 2.145045 12.227316 4.893099 45 H 4.090263 8.348276 9.993063 5.618177 7.060565 46 H 2.444835 5.908981 8.059866 5.637832 4.780164 47 H 5.825981 9.784053 11.613445 3.480782 8.845632 48 H 4.831727 7.824071 10.017714 3.486491 7.176082 11 12 13 14 15 11 C 0.000000 12 C 2.534002 0.000000 13 C 2.515220 2.525628 0.000000 14 C 1.526376 3.888589 3.067524 0.000000 15 C 1.500263 2.860831 3.845620 2.482823 0.000000 16 C 3.167586 3.060257 1.389575 3.861062 4.474739 17 C 3.534454 3.657142 1.392910 3.579096 4.873423 18 C 3.660331 4.367137 5.856973 4.265622 2.213988 19 C 4.436439 4.366557 2.443212 4.872823 5.806588 20 C 4.707555 4.811297 2.432108 4.641994 6.125248 21 C 4.780469 2.522619 3.417843 5.989298 5.356681 22 C 3.902623 4.468675 6.137324 4.764484 2.429818 23 C 5.046563 5.069486 2.784096 5.172531 6.491165 24 C 4.920135 5.492682 6.986148 5.304362 3.574147 25 C 5.580882 3.463515 3.998589 6.499103 6.152443 26 C 6.145927 6.621137 8.277382 6.577377 4.714375 27 C 5.196353 5.756282 6.995250 5.336927 4.110650 28 C 7.333129 7.751143 9.375644 7.643764 5.958769 29 C 6.554135 7.023979 8.260235 6.601101 5.491788 30 C 7.511702 7.930207 9.371591 7.657135 6.286850 31 C 8.883224 9.253658 10.667428 8.957655 7.695008 32 H 1.090392 2.802671 2.619981 2.153126 2.108610 33 H 2.845863 1.088438 3.443833 4.162126 2.616569 34 H 2.706339 1.085329 2.897689 4.189389 2.983075 35 H 2.153777 4.156999 3.539477 1.087193 2.719956 36 H 2.164634 4.225841 2.696245 1.088554 3.433128 37 H 2.157622 4.683244 4.002370 1.088385 2.728721 38 H 3.221001 2.429101 2.678367 3.758070 3.747948 39 H 3.713616 3.907683 2.125533 3.558321 4.893089 40 H 5.154442 5.034385 3.415677 5.666783 6.453307 41 H 5.581644 5.726690 3.414546 5.328346 6.975866 42 H 4.923629 2.857228 3.735383 6.216684 5.486765 43 H 4.934447 5.330121 7.131329 5.807752 3.486036 44 H 6.438047 4.443183 4.783417 7.223453 7.011116 45 H 6.329546 6.787211 8.543792 6.886110 4.839582 46 H 4.545060 5.168515 6.152257 4.575408 3.705184 47 H 8.269311 8.647202 10.356365 8.616718 6.851487 48 H 7.015742 7.464698 8.508717 6.924630 6.121517 16 17 18 19 20 16 C 0.000000 17 C 2.366192 0.000000 18 C 6.603626 6.751407 0.000000 19 C 1.380258 2.780626 7.959601 0.000000 20 C 2.749268 1.387934 8.087071 2.421394 0.000000 21 C 3.378664 4.182792 6.800712 4.108693 4.802955 22 C 6.617165 7.227318 1.368352 7.968222 8.494895 23 C 2.357558 2.379886 8.591459 1.383414 1.382432 24 C 7.869512 7.723090 1.466423 9.217151 9.092045 25 C 4.511190 4.155403 7.328380 5.108858 4.786985 26 C 9.078219 9.078320 2.502147 10.440620 10.443937 27 C 8.062800 7.497472 2.474792 9.359667 8.868187 28 C 10.267287 10.066560 3.767703 11.621725 11.444378 29 C 9.377394 8.660602 3.750492 10.656671 10.019744 30 C 10.405213 9.883527 4.257257 11.723760 11.256047 31 C 11.746266 11.097430 5.683573 13.049855 12.459277 32 H 2.753571 3.812711 4.305942 3.966830 4.775550 33 H 4.114012 4.458390 3.595924 5.437846 5.708642 34 H 2.948798 4.210321 4.597567 4.237373 5.212757 35 H 4.584575 3.805555 4.049580 5.604318 4.967923 36 H 3.417099 2.937450 5.323469 4.193161 3.794164 37 H 4.576442 4.569478 4.313727 5.529746 5.519312 38 H 3.946431 2.852067 4.903916 4.994217 4.159746 39 H 3.342989 1.079498 6.535150 3.860084 2.142353 40 H 2.146494 3.859531 8.618057 1.078962 3.403565 41 H 3.828853 2.159295 8.849274 3.392006 1.079701 42 H 3.309992 4.685097 7.020505 3.974860 5.197145 43 H 7.528103 8.259978 2.209975 8.869361 9.514783 44 H 5.382290 4.673159 8.072590 5.851704 5.188064 45 H 9.201345 9.469434 2.731685 10.566899 10.809776 46 H 7.302150 6.539896 2.660972 8.553510 7.898847 47 H 11.195687 11.093487 4.639957 12.559216 12.470185 48 H 9.714216 8.741543 4.615375 10.937938 10.066179 21 22 23 24 25 21 C 0.000000 22 C 6.783817 0.000000 23 C 4.747424 8.792148 0.000000 24 C 7.840439 2.531293 9.736322 0.000000 25 C 2.088523 7.665488 5.208336 8.080302 0.000000 26 C 8.893431 3.018737 11.035164 1.399132 9.211182 27 C 8.027357 3.762772 9.687164 1.399359 7.918952 28 C 9.957895 4.397409 12.132429 2.417086 10.070439 29 C 9.189792 4.941531 10.914659 2.418433 8.898616 30 C 10.095314 5.199740 12.081517 2.791030 9.931145 31 C 11.340505 6.602473 13.346998 4.217365 11.031399 32 H 4.750042 4.220199 4.809717 5.679122 5.901818 33 H 3.242585 3.790553 6.090003 4.600503 3.876613 34 H 2.644176 4.375201 5.194934 5.869133 4.128185 35 H 6.316026 4.840757 5.732863 4.838580 6.508599 36 H 5.973015 5.784784 4.320801 6.355865 6.434157 37 H 6.853860 4.683063 5.918789 5.357766 7.514949 38 H 3.745618 5.619538 5.044671 5.592448 3.227225 39 H 4.677276 7.202474 3.363138 7.337317 4.243356 40 H 4.552143 8.477203 2.156814 9.938887 5.798482 41 H 5.641549 9.361229 2.137422 9.757745 5.305199 42 H 1.077100 6.799469 4.869364 8.175346 3.145241 43 H 7.504997 1.076472 9.757511 2.936780 8.455014 44 H 3.129444 8.518518 5.738642 8.696312 1.077104 45 H 9.024999 2.722388 11.279586 2.156364 9.564750 46 H 7.414143 4.024158 8.783186 2.140192 7.194261 47 H 10.811811 5.056034 13.120280 3.396566 10.985377 48 H 9.529109 5.879342 11.064123 3.398462 9.014277 26 27 28 29 30 26 C 0.000000 27 C 2.410473 0.000000 28 C 1.381125 2.783053 0.000000 29 C 2.784615 1.381671 2.423371 0.000000 30 C 2.404808 2.403437 1.399430 1.398083 0.000000 31 C 3.708141 3.707613 2.446577 2.446042 1.426336 32 H 6.796949 6.123972 8.059369 7.498140 8.369197 33 H 5.683272 4.890240 6.772092 6.119526 6.962945 34 H 6.883013 6.351334 8.107585 7.660120 8.453477 35 H 6.171174 4.620685 7.104403 5.801299 6.948898 36 H 7.649139 6.305876 8.696864 7.536307 8.650605 37 H 6.513784 5.535512 7.601321 6.777341 7.719167 38 H 6.914175 5.245676 7.766671 6.319765 7.510753 39 H 8.722373 6.932539 9.603044 8.003869 9.286749 40 H 11.103895 10.188635 12.333338 11.512512 12.524145 41 H 11.134797 9.403452 12.062288 10.476860 11.766248 42 H 9.160092 8.523296 10.305145 9.741726 10.572954 43 H 2.910702 4.303565 4.241478 5.301076 5.277772 44 H 9.831630 8.391840 10.588886 9.261399 10.330160 45 H 1.080512 3.394955 2.125871 3.865048 3.379154 46 H 3.384282 1.079518 3.862477 2.140415 3.386322 47 H 2.139913 3.863261 1.080224 3.401591 2.153147 48 H 3.865011 2.141513 3.401746 1.080409 2.151716 31 32 33 34 35 31 C 0.000000 32 H 9.766085 0.000000 33 H 8.274260 3.327574 0.000000 34 H 9.818180 2.559853 1.772375 0.000000 35 H 8.186819 3.052011 4.231675 4.678378 0.000000 36 H 9.922539 2.504656 4.716297 4.520676 1.770633 37 H 9.021540 2.477325 4.888819 4.812507 1.768480 38 H 8.676610 4.021631 2.540692 3.483696 3.461603 39 H 10.432454 4.261342 4.494856 4.661868 3.465430 40 H 13.876526 4.505375 6.113914 4.701610 6.488450 41 H 12.906293 5.742871 6.558345 6.215938 5.512631 42 H 11.865120 4.659947 3.637142 2.541495 6.699152 43 H 6.610009 5.153677 4.614012 5.139491 5.897394 44 H 11.341462 6.838118 4.762186 5.176068 7.122582 45 H 4.570286 6.828159 5.885663 6.881483 6.638261 46 H 4.583407 5.555153 4.410407 5.872422 3.762597 47 H 2.668189 8.935025 7.655663 8.935073 8.121726 48 H 2.667337 8.023205 6.609503 8.204795 6.015244 36 37 38 39 40 36 H 0.000000 37 H 1.767193 0.000000 38 H 3.929865 4.796610 0.000000 39 H 3.044657 4.603778 2.396274 0.000000 40 H 5.020717 6.201871 5.963858 4.938959 0.000000 41 H 4.434904 6.199605 4.717558 2.493382 4.286904 42 H 6.200690 6.968794 4.554820 5.335882 4.181562 43 H 6.825109 5.652576 6.599498 8.256245 9.310824 44 H 7.113890 8.274001 3.745121 4.605206 6.569553 45 H 7.966921 6.732252 7.430081 9.225258 11.142190 46 H 5.469028 4.916495 4.347076 5.918480 9.434249 47 H 9.682883 8.515221 8.789894 10.656507 13.233289 48 H 7.771656 7.179363 6.413876 7.979601 11.850622 41 42 43 44 45 41 H 0.000000 42 H 6.121350 0.000000 43 H 10.400403 7.450725 0.000000 44 H 5.508567 4.158233 9.311968 0.000000 45 H 11.572126 9.169709 2.254047 10.263558 0.000000 46 H 8.387720 7.974786 4.770750 7.637566 4.282687 47 H 13.109689 11.112503 4.690927 11.512951 2.448829 48 H 10.418901 10.170719 6.318028 9.263808 4.945423 46 47 48 46 H 0.000000 47 H 4.942696 0.000000 48 H 2.473384 4.293306 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2902605 0.0624913 0.0603726 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2041073130 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.1642660398 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125083.chk" B after Tr= -0.002143 0.000112 0.005402 Rot= 1.000000 0.000450 -0.000147 0.000306 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 4.88D-15 for 2926. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2591 2166. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 2926. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 1622 850. Error on total polarization charges = 0.01053 SCF Done: E(RPW6B95D3) = -1797.55923086 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 -0.000224726 0.000117953 -0.000141351 2 9 -0.000185123 -0.000152764 0.000056279 3 9 -0.000026806 -0.000029663 0.000017358 4 8 -0.000093675 -0.000393922 0.000214339 5 7 -0.000045041 0.000395504 -0.000257779 6 7 0.000208525 0.000111140 0.000106726 7 7 0.000319314 -0.000219451 -0.000018755 8 7 -0.000301816 0.000001536 -0.000019586 9 7 -0.000382369 -0.000034055 -0.000015199 10 6 -0.000030284 -0.000407748 0.000225111 11 6 0.000086476 0.000271278 -0.000329709 12 6 -0.000002674 0.000230883 -0.000176437 13 6 0.000156167 0.000065930 -0.000828622 14 6 0.000090131 0.000295324 0.000046049 15 6 0.000282698 -0.000377847 0.000119628 16 6 -0.000062602 -0.000061333 0.000177199 17 6 0.000389689 -0.000020505 0.000586983 18 6 -0.000180874 0.000207662 -0.000357658 19 6 -0.000141513 -0.000023229 -0.000166347 20 6 -0.000240631 -0.000057718 0.000075533 21 6 0.000390424 0.000521273 -0.000341660 22 6 0.000055783 -0.000208779 0.000111210 23 6 0.000177875 0.000088170 0.000011576 24 6 -0.000032949 0.000060414 -0.000304909 25 6 -0.000211267 -0.000417353 0.000696859 26 6 -0.000148030 0.000107200 -0.000307859 27 6 -0.000180935 -0.000227108 0.000528726 28 6 -0.000146071 0.000065474 -0.000351047 29 6 0.000230219 -0.000056924 0.000355109 30 6 -0.000074639 0.000008138 0.000010052 31 6 0.000756573 0.000066727 0.000077209 32 1 0.000052546 -0.000152554 0.000043106 33 1 0.000012529 -0.000005344 0.000009113 34 1 -0.000059098 0.000051240 0.000038409 35 1 -0.000040845 0.000033834 0.000083703 36 1 -0.000179062 0.000065692 -0.000032525 37 1 0.000033263 -0.000044047 0.000007177 38 1 -0.000068557 0.000041880 0.000070242 39 1 0.000107528 -0.000020904 -0.000067396 40 1 0.000020605 0.000004129 -0.000059778 41 1 0.000007519 0.000010887 0.000080195 42 1 -0.000136676 0.000117177 -0.000006642 43 1 -0.000081134 0.000015706 -0.000076164 44 1 -0.000026522 -0.000015430 0.000065735 45 1 -0.000027381 -0.000024436 0.000073889 46 1 -0.000181057 -0.000047271 0.000024861 47 1 0.000058271 0.000042890 -0.000113211 48 1 0.000076222 0.000000347 0.000060257 ------------------------------------------------------------------- Cartesian Forces: Max 0.000828622 RMS 0.000213010 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000651473 RMS 0.000174384 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= -5.34D-05 DEPred=-7.23D-05 R= 7.39D-01 TightC=F SS= 1.41D+00 RLast= 9.74D-02 DXNew= 8.4853D-01 2.9223D-01 Trust test= 7.39D-01 RLast= 9.74D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00228 0.00298 0.00377 0.00440 0.00755 Eigenvalues --- 0.01081 0.01192 0.01320 0.01455 0.01645 Eigenvalues --- 0.01720 0.01736 0.01769 0.01801 0.01843 Eigenvalues --- 0.02031 0.02115 0.02121 0.02182 0.02189 Eigenvalues --- 0.02203 0.02224 0.02224 0.02227 0.02234 Eigenvalues --- 0.02256 0.02261 0.02282 0.02286 0.02294 Eigenvalues --- 0.02314 0.02319 0.02329 0.02349 0.02421 Eigenvalues --- 0.02527 0.02577 0.02610 0.03956 0.04490 Eigenvalues --- 0.04806 0.05332 0.05469 0.05684 0.05740 Eigenvalues --- 0.05826 0.06453 0.07531 0.09127 0.12629 Eigenvalues --- 0.14660 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16005 0.16146 0.16788 Eigenvalues --- 0.16973 0.17213 0.18565 0.21984 0.22162 Eigenvalues --- 0.22296 0.22556 0.23287 0.23641 0.23836 Eigenvalues --- 0.23921 0.24217 0.24615 0.24755 0.24837 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.26212 0.26969 0.27824 0.29387 0.29756 Eigenvalues --- 0.29962 0.30725 0.32574 0.33383 0.34561 Eigenvalues --- 0.34941 0.34973 0.35007 0.35212 0.35438 Eigenvalues --- 0.35824 0.35922 0.35937 0.35998 0.36037 Eigenvalues --- 0.36069 0.36149 0.36188 0.36325 0.36406 Eigenvalues --- 0.36487 0.38880 0.41398 0.42132 0.42891 Eigenvalues --- 0.43459 0.43746 0.45026 0.45957 0.46551 Eigenvalues --- 0.47303 0.47464 0.47941 0.47977 0.48316 Eigenvalues --- 0.48378 0.48812 0.48985 0.50098 0.52116 Eigenvalues --- 0.53066 0.53414 0.55549 0.56985 0.60045 Eigenvalues --- 0.61958 0.65564 1.28623 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-5.37871636D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.20552 0.13122 -0.33674 Iteration 1 RMS(Cart)= 0.01986606 RMS(Int)= 0.00008861 Iteration 2 RMS(Cart)= 0.00018265 RMS(Int)= 0.00000253 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000253 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29491 -0.00025 -0.00143 -0.00001 -0.00144 3.29347 R2 3.23197 0.00007 -0.00147 0.00086 -0.00061 3.23136 R3 2.55518 0.00002 -0.00135 0.00064 -0.00071 2.55447 R4 2.53252 0.00003 0.00192 -0.00088 0.00105 2.53357 R5 2.65836 -0.00043 0.00203 -0.00205 -0.00002 2.65834 R6 1.83575 0.00005 -0.00005 0.00014 0.00009 1.83584 R7 2.55205 -0.00040 0.00074 -0.00133 -0.00059 2.55147 R8 2.72969 0.00031 0.00088 0.00027 0.00115 2.73084 R9 2.53007 0.00011 -0.00152 0.00118 -0.00033 2.52974 R10 2.44785 -0.00003 0.00157 -0.00085 0.00073 2.44858 R11 2.60050 -0.00039 0.00105 -0.00138 -0.00033 2.60017 R12 2.49477 0.00018 -0.00045 0.00061 0.00016 2.49493 R13 2.49695 -0.00038 0.00226 -0.00200 0.00026 2.49722 R14 2.55595 -0.00034 0.00102 -0.00126 -0.00024 2.55571 R15 2.19156 -0.00034 0.00051 -0.00048 0.00003 2.19159 R16 2.93662 -0.00032 0.00009 -0.00189 -0.00179 2.93483 R17 2.91617 0.00040 0.00034 0.00016 0.00050 2.91667 R18 2.88491 -0.00014 0.00010 -0.00045 -0.00035 2.88456 R19 2.88443 -0.00031 0.00025 -0.00095 -0.00070 2.88374 R20 2.83509 -0.00010 0.00058 -0.00086 -0.00028 2.83481 R21 2.06054 0.00006 -0.00079 0.00048 -0.00030 2.06024 R22 2.05685 0.00001 -0.00026 0.00019 -0.00007 2.05678 R23 2.05098 0.00003 -0.00026 0.00049 0.00023 2.05121 R24 2.62592 0.00044 0.00029 0.00045 0.00074 2.62665 R25 2.63222 -0.00058 0.00046 -0.00120 -0.00074 2.63148 R26 2.05450 -0.00007 0.00013 -0.00007 0.00006 2.05456 R27 2.05707 0.00017 -0.00016 0.00033 0.00017 2.05724 R28 2.05675 0.00005 -0.00015 0.00023 0.00008 2.05683 R29 2.60831 0.00008 0.00015 0.00010 0.00025 2.60856 R30 2.62282 0.00013 0.00026 0.00011 0.00037 2.62318 R31 2.03996 0.00011 -0.00018 0.00027 0.00009 2.04004 R32 2.58581 0.00016 -0.00001 0.00035 0.00033 2.58615 R33 2.77114 -0.00008 0.00007 -0.00034 -0.00027 2.77086 R34 2.61427 -0.00022 -0.00005 -0.00041 -0.00046 2.61381 R35 2.03894 -0.00006 0.00012 -0.00022 -0.00010 2.03885 R36 2.61242 -0.00022 0.00002 -0.00043 -0.00041 2.61200 R37 2.04034 -0.00008 0.00008 -0.00026 -0.00017 2.04017 R38 2.03542 -0.00001 -0.00007 -0.00005 -0.00012 2.03530 R39 2.03424 -0.00011 0.00022 -0.00040 -0.00018 2.03406 R40 2.64398 -0.00016 0.00089 -0.00078 0.00011 2.64409 R41 2.64440 -0.00062 0.00097 -0.00183 -0.00086 2.64355 R42 2.03543 -0.00005 0.00021 -0.00035 -0.00013 2.03530 R43 2.60995 0.00013 -0.00014 0.00038 0.00025 2.61020 R44 2.04187 0.00008 -0.00047 0.00041 -0.00007 2.04180 R45 2.61098 0.00033 -0.00031 0.00080 0.00049 2.61147 R46 2.03999 0.00014 -0.00041 0.00060 0.00020 2.04019 R47 2.64454 -0.00045 0.00083 -0.00134 -0.00051 2.64403 R48 2.04133 -0.00001 -0.00012 0.00001 -0.00011 2.04122 R49 2.64199 -0.00016 0.00059 -0.00064 -0.00005 2.64194 R50 2.04168 -0.00005 -0.00006 -0.00014 -0.00021 2.04147 R51 2.69538 0.00031 -0.00094 0.00117 0.00023 2.69561 A1 1.56054 -0.00015 0.00110 -0.00112 -0.00001 1.56053 A2 1.86464 -0.00017 -0.00019 -0.00114 -0.00133 1.86330 A3 2.09230 -0.00006 0.00060 -0.00055 0.00005 2.09235 A4 1.91314 -0.00004 0.00064 -0.00049 0.00014 1.91329 A5 2.26834 0.00010 -0.00105 0.00080 -0.00024 2.26809 A6 1.95313 -0.00001 -0.00097 0.00013 -0.00083 1.95229 A7 1.79095 -0.00033 0.00137 -0.00267 -0.00130 1.78966 A8 1.79269 -0.00041 0.00154 -0.00376 -0.00222 1.79047 A9 1.87649 -0.00025 0.00145 -0.00470 -0.00325 1.87324 A10 1.89777 -0.00019 0.00058 -0.00206 -0.00148 1.89629 A11 1.92943 -0.00006 -0.00035 -0.00018 -0.00053 1.92890 A12 1.91643 0.00049 -0.00064 0.00389 0.00325 1.91968 A13 1.91047 -0.00015 0.00015 0.00140 0.00154 1.91201 A14 1.93239 0.00015 -0.00111 0.00149 0.00037 1.93276 A15 1.94202 -0.00044 0.00163 -0.00305 -0.00142 1.94059 A16 1.94786 0.00023 0.00135 -0.00098 0.00035 1.94822 A17 1.85104 0.00016 -0.00081 0.00210 0.00129 1.85233 A18 1.92390 0.00005 0.00102 -0.00144 -0.00043 1.92347 A19 1.91306 0.00006 -0.00252 0.00227 -0.00025 1.91281 A20 1.88350 -0.00006 -0.00090 0.00148 0.00058 1.88408 A21 1.92760 0.00029 -0.00065 0.00058 -0.00008 1.92752 A22 1.90174 -0.00012 -0.00100 0.00018 -0.00082 1.90092 A23 1.88229 -0.00011 -0.00042 0.00011 -0.00031 1.88197 A24 1.89012 -0.00015 0.00225 -0.00207 0.00018 1.89029 A25 1.95486 0.00005 0.00036 0.00057 0.00093 1.95579 A26 1.90665 0.00004 -0.00059 0.00066 0.00006 1.90671 A27 2.13771 0.00065 -0.00170 0.00157 -0.00014 2.13757 A28 2.11203 -0.00064 0.00153 -0.00154 -0.00002 2.11201 A29 2.03344 -0.00001 0.00019 -0.00003 0.00015 2.03360 A30 1.91723 -0.00009 0.00267 -0.00185 0.00082 1.91805 A31 1.93087 -0.00012 -0.00005 -0.00056 -0.00061 1.93026 A32 1.92132 0.00005 -0.00079 0.00084 0.00005 1.92137 A33 1.90134 0.00007 -0.00077 0.00046 -0.00032 1.90102 A34 1.89815 0.00003 -0.00042 0.00032 -0.00010 1.89805 A35 1.89438 0.00006 -0.00068 0.00084 0.00015 1.89453 A36 1.98658 0.00018 -0.00021 0.00091 0.00069 1.98727 A37 2.11739 -0.00001 -0.00065 -0.00000 -0.00067 2.11672 A38 2.17922 -0.00017 0.00090 -0.00092 -0.00003 2.17918 A39 2.07410 0.00035 -0.00041 0.00090 0.00049 2.07460 A40 2.04854 -0.00021 0.00038 -0.00061 -0.00023 2.04831 A41 2.16051 -0.00014 0.00003 -0.00029 -0.00026 2.16025 A42 2.12919 0.00006 0.00001 -0.00001 0.00000 2.12919 A43 2.05969 -0.00006 0.00197 -0.00091 0.00107 2.06076 A44 2.09429 -0.00000 -0.00198 0.00091 -0.00107 2.09322 A45 2.00049 -0.00005 0.00049 -0.00033 0.00015 2.00065 A46 2.07558 -0.00011 0.00175 -0.00162 0.00014 2.07572 A47 2.20708 0.00016 -0.00223 0.00195 -0.00028 2.20680 A48 2.04361 0.00004 -0.00067 0.00043 -0.00024 2.04337 A49 2.11347 0.00001 -0.00032 0.00024 -0.00009 2.11338 A50 2.12610 -0.00004 0.00099 -0.00066 0.00033 2.12643 A51 2.06682 0.00005 -0.00075 0.00054 -0.00022 2.06661 A52 2.12232 -0.00001 -0.00064 0.00030 -0.00034 2.12198 A53 2.09404 -0.00004 0.00139 -0.00084 0.00056 2.09460 A54 1.92506 0.00032 -0.00143 0.00270 0.00127 1.92633 A55 2.13985 0.00002 0.00046 0.00013 0.00059 2.14044 A56 2.21825 -0.00035 0.00096 -0.00281 -0.00186 2.21639 A57 1.92401 0.00003 -0.00041 0.00042 0.00001 1.92402 A58 2.10820 -0.00002 -0.00046 -0.00001 -0.00047 2.10773 A59 2.25097 -0.00000 0.00087 -0.00041 0.00046 2.25143 A60 2.06750 -0.00004 -0.00043 0.00009 -0.00034 2.06716 A61 2.08290 0.00004 -0.00077 0.00054 -0.00023 2.08268 A62 2.13278 0.00000 0.00120 -0.00063 0.00056 2.13335 A63 2.12307 0.00021 -0.00179 0.00199 0.00020 2.12327 A64 2.08428 -0.00009 0.00170 -0.00146 0.00024 2.08452 A65 2.07583 -0.00012 0.00008 -0.00052 -0.00044 2.07539 A66 2.00267 0.00046 -0.00210 0.00424 0.00213 2.00480 A67 2.12358 -0.00019 0.00070 -0.00164 -0.00094 2.12264 A68 2.15692 -0.00028 0.00140 -0.00259 -0.00120 2.15573 A69 2.10785 0.00013 -0.00015 0.00051 0.00036 2.10820 A70 2.09939 -0.00009 0.00061 -0.00067 -0.00006 2.09933 A71 2.07592 -0.00004 -0.00045 0.00015 -0.00030 2.07562 A72 2.10883 -0.00005 0.00080 -0.00057 0.00023 2.10906 A73 2.07396 -0.00011 0.00166 -0.00152 0.00014 2.07410 A74 2.10039 0.00016 -0.00246 0.00210 -0.00037 2.10002 A75 2.08974 0.00011 -0.00085 0.00085 -0.00000 2.08974 A76 2.09940 0.00008 -0.00114 0.00115 0.00001 2.09941 A77 2.09403 -0.00019 0.00199 -0.00200 -0.00001 2.09402 A78 2.08878 0.00024 -0.00170 0.00183 0.00013 2.08891 A79 2.10098 -0.00004 -0.00025 0.00011 -0.00014 2.10085 A80 2.09342 -0.00020 0.00195 -0.00194 0.00001 2.09343 A81 2.09533 -0.00031 0.00182 -0.00209 -0.00027 2.09506 A82 2.09348 0.00006 -0.00046 0.00058 0.00012 2.09361 A83 2.09437 0.00025 -0.00136 0.00151 0.00015 2.09452 A84 3.13727 0.00040 -0.00024 0.01379 0.01355 3.15082 A85 3.14210 -0.00003 0.00021 -0.00115 -0.00095 3.14115 D1 0.00626 -0.00005 0.00001 -0.00147 -0.00146 0.00480 D2 -3.13373 0.00002 -0.00398 0.00381 -0.00016 -3.13390 D3 -0.00579 0.00005 0.00015 0.00066 0.00080 -0.00498 D4 3.13303 0.00001 0.00059 -0.00008 0.00052 3.13355 D5 -2.88666 -0.00024 -0.00869 0.00663 -0.00206 -2.88872 D6 -0.81274 0.00010 -0.00832 0.00750 -0.00082 -0.81355 D7 1.31202 0.00013 -0.00954 0.00789 -0.00165 1.31037 D8 3.02536 -0.00006 0.00027 -0.00166 -0.00138 3.02397 D9 0.01643 -0.00008 -0.00095 -0.00003 -0.00098 0.01545 D10 -1.02464 0.00015 -0.00130 0.00828 0.00698 -1.01767 D11 1.04945 0.00006 0.00044 0.00620 0.00664 1.05609 D12 3.11718 -0.00002 -0.00106 0.00715 0.00608 3.12326 D13 1.95365 0.00016 0.00039 0.00612 0.00652 1.96017 D14 -2.25544 0.00007 0.00214 0.00405 0.00618 -2.24926 D15 -0.18771 -0.00001 0.00063 0.00499 0.00562 -0.18209 D16 -0.02343 0.00011 0.00098 0.00050 0.00148 -0.02195 D17 3.12519 0.00001 0.00287 -0.00130 0.00157 3.12676 D18 -3.01481 0.00010 -0.00060 0.00250 0.00190 -3.01291 D19 0.13381 -0.00000 0.00130 0.00070 0.00200 0.13581 D20 -0.00482 0.00003 -0.00017 0.00184 0.00168 -0.00314 D21 3.13511 -0.00004 0.00397 -0.00366 0.00032 3.13543 D22 0.00019 0.00001 0.00029 -0.00134 -0.00105 -0.00087 D23 -3.13361 -0.00003 -0.00087 -0.00156 -0.00244 -3.13605 D24 -0.00457 0.00002 0.00070 -0.00054 0.00016 -0.00441 D25 3.13173 0.00003 0.00073 -0.00021 0.00052 3.13225 D26 0.01905 -0.00010 -0.00049 -0.00080 -0.00130 0.01776 D27 -3.12996 0.00002 -0.00250 0.00111 -0.00138 -3.13135 D28 -0.00887 0.00005 -0.00014 0.00085 0.00071 -0.00816 D29 3.13813 0.00004 -0.00018 0.00052 0.00034 3.13846 D30 -0.90886 0.00001 -0.01282 0.00185 -0.01098 -0.91984 D31 1.24824 -0.00008 -0.00934 -0.00299 -0.01233 1.23591 D32 -2.98808 0.00007 -0.01019 -0.00049 -0.01068 -2.99876 D33 -2.97076 0.00011 -0.01401 0.00489 -0.00912 -2.97988 D34 -0.81366 0.00002 -0.01053 0.00005 -0.01047 -0.82414 D35 1.23320 0.00017 -0.01138 0.00255 -0.00882 1.22438 D36 1.18771 -0.00030 -0.01231 -0.00035 -0.01266 1.17505 D37 -2.93838 -0.00038 -0.00883 -0.00518 -0.01401 -2.95239 D38 -0.89152 -0.00023 -0.00968 -0.00268 -0.01236 -0.90388 D39 1.29349 -0.00008 -0.00392 -0.00700 -0.01092 1.28257 D40 -0.78766 -0.00001 -0.00370 -0.00629 -0.00998 -0.79765 D41 -2.89135 0.00001 -0.00466 -0.00609 -0.01075 -2.90210 D42 -2.94103 -0.00022 -0.00219 -0.01165 -0.01385 -2.95488 D43 1.26101 -0.00015 -0.00197 -0.01094 -0.01291 1.24809 D44 -0.84268 -0.00013 -0.00294 -0.01074 -0.01368 -0.85636 D45 -0.82946 0.00001 -0.00316 -0.00638 -0.00953 -0.83900 D46 -2.91062 0.00008 -0.00294 -0.00566 -0.00860 -2.91921 D47 1.26888 0.00010 -0.00390 -0.00546 -0.00936 1.25952 D48 -3.02875 -0.00018 -0.01184 -0.00213 -0.01397 -3.04273 D49 0.11491 -0.00015 -0.01331 -0.00175 -0.01507 0.09984 D50 1.19056 0.00026 -0.01350 0.00288 -0.01062 1.17994 D51 -1.94896 0.00029 -0.01497 0.00325 -0.01172 -1.96068 D52 -0.92453 -0.00035 -0.01208 -0.00385 -0.01593 -0.94046 D53 2.21914 -0.00032 -0.01355 -0.00348 -0.01703 2.20211 D54 1.13101 -0.00000 0.00154 -0.00430 -0.00276 1.12824 D55 -0.96872 0.00004 0.00081 -0.00332 -0.00251 -0.97123 D56 -3.06243 0.00001 0.00220 -0.00454 -0.00234 -3.06477 D57 -1.03968 -0.00002 -0.00207 0.00018 -0.00189 -1.04157 D58 -3.13941 0.00002 -0.00280 0.00116 -0.00164 -3.14104 D59 1.05007 -0.00001 -0.00141 -0.00006 -0.00147 1.04860 D60 -3.11040 -0.00002 -0.00004 -0.00215 -0.00219 -3.11258 D61 1.07306 0.00002 -0.00076 -0.00117 -0.00193 1.07113 D62 -1.02065 -0.00001 0.00063 -0.00239 -0.00176 -1.02241 D63 1.87906 0.00015 -0.00107 -0.00488 -0.00595 1.87311 D64 -1.26074 0.00024 -0.00551 0.00101 -0.00450 -1.26525 D65 -2.23681 -0.00021 0.00272 -0.01057 -0.00785 -2.24466 D66 0.90657 -0.00013 -0.00172 -0.00468 -0.00641 0.90017 D67 -0.14809 -0.00014 -0.00030 -0.00776 -0.00806 -0.15615 D68 2.99529 -0.00005 -0.00474 -0.00187 -0.00661 2.98867 D69 0.00881 -0.00006 -0.00136 -0.00090 -0.00226 0.00655 D70 3.14090 -0.00000 -0.00127 -0.00017 -0.00144 3.13946 D71 -3.13477 -0.00008 0.00005 -0.00126 -0.00121 -3.13597 D72 -0.00268 -0.00003 0.00014 -0.00053 -0.00039 -0.00307 D73 3.13969 0.00002 0.00139 0.00076 0.00216 -3.14134 D74 0.00334 0.00002 0.00081 0.00213 0.00294 0.00628 D75 0.00005 0.00005 0.00002 0.00111 0.00113 0.00118 D76 -3.13630 0.00004 -0.00057 0.00248 0.00191 -3.13439 D77 3.13580 0.00005 0.00004 0.00016 0.00020 3.13601 D78 -0.00313 0.00004 -0.00040 0.00051 0.00011 -0.00303 D79 0.00358 -0.00001 -0.00004 -0.00056 -0.00060 0.00298 D80 -3.13535 -0.00001 -0.00049 -0.00021 -0.00070 -3.13605 D81 0.00146 -0.00003 -0.00027 -0.00057 -0.00084 0.00063 D82 -3.14000 -0.00002 0.00014 -0.00028 -0.00014 -3.14014 D83 3.13771 -0.00002 0.00034 -0.00197 -0.00163 3.13608 D84 -0.00375 -0.00002 0.00076 -0.00169 -0.00093 -0.00468 D85 0.00450 -0.00005 -0.00028 0.00021 -0.00006 0.00444 D86 -3.13402 0.00000 -0.00077 0.00102 0.00026 -3.13377 D87 3.13761 -0.00001 0.00102 0.00043 0.00145 3.13906 D88 -0.00092 0.00004 0.00053 0.00124 0.00177 0.00085 D89 -3.01725 -0.00003 -0.00115 -0.00235 -0.00350 -3.02075 D90 0.12498 -0.00004 -0.00164 -0.00315 -0.00479 0.12019 D91 0.13315 -0.00007 -0.00249 -0.00258 -0.00507 0.12808 D92 -3.00780 -0.00008 -0.00298 -0.00338 -0.00637 -3.01416 D93 -3.14150 -0.00001 0.00041 -0.00051 -0.00011 3.14158 D94 -0.00190 0.00003 -0.00023 0.00115 0.00092 -0.00097 D95 -0.00259 0.00000 0.00085 -0.00086 -0.00001 -0.00260 D96 3.13702 0.00004 0.00022 0.00080 0.00102 3.13804 D97 3.13908 0.00002 -0.00026 0.00106 0.00080 3.13989 D98 -0.00051 -0.00001 0.00038 -0.00062 -0.00024 -0.00074 D99 -0.00264 0.00002 -0.00067 0.00079 0.00012 -0.00252 D100 3.14095 -0.00002 -0.00003 -0.00089 -0.00092 3.14003 D101 -3.13602 -0.00002 -0.00073 -0.00069 -0.00142 -3.13744 D102 0.01419 -0.00001 -0.00144 -0.00002 -0.00145 0.01274 D103 0.00493 -0.00000 -0.00024 0.00011 -0.00013 0.00480 D104 -3.12804 0.00000 -0.00095 0.00078 -0.00017 -3.12821 D105 3.13737 0.00001 0.00086 0.00047 0.00134 3.13871 D106 -0.00163 0.00001 0.00078 0.00006 0.00084 -0.00079 D107 -0.00359 -0.00000 0.00038 -0.00031 0.00008 -0.00352 D108 3.14059 -0.00001 0.00031 -0.00072 -0.00041 3.14018 D109 -0.00304 0.00000 -0.00008 0.00012 0.00004 -0.00300 D110 -3.14003 0.00000 -0.00021 0.00035 0.00014 -3.13989 D111 3.13005 -0.00000 0.00062 -0.00055 0.00008 3.13012 D112 -0.00694 -0.00000 0.00049 -0.00032 0.00017 -0.00677 D113 0.00039 0.00000 -0.00020 0.00027 0.00007 0.00046 D114 -3.13963 -0.00000 -0.00008 -0.00019 -0.00027 -3.13990 D115 3.13936 0.00001 -0.00012 0.00068 0.00057 3.13992 D116 -0.00066 0.00001 0.00001 0.00022 0.00023 -0.00044 D117 -0.00024 -0.00000 0.00027 -0.00016 0.00010 -0.00013 D118 -3.14006 0.00000 0.00013 0.00030 0.00043 -3.13962 D119 3.13677 -0.00000 0.00038 -0.00038 0.00001 3.13677 D120 -0.00305 0.00000 0.00025 0.00009 0.00034 -0.00271 D121 0.00155 -0.00000 -0.00012 -0.00003 -0.00016 0.00140 D122 3.14137 -0.00001 0.00001 -0.00050 -0.00049 3.14088 D123 3.14158 0.00000 -0.00025 0.00043 0.00018 -3.14143 D124 -0.00179 -0.00000 -0.00011 -0.00004 -0.00015 -0.00194 Item Value Threshold Converged? Maximum Force 0.000651 0.000002 NO RMS Force 0.000174 0.000001 NO Maximum Displacement 0.091323 0.000006 NO RMS Displacement 0.019848 0.000004 NO Predicted change in Energy=-2.689724D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746785 -1.606311 2.599332 2 9 0 -3.547679 -0.937613 1.741816 3 9 0 -6.935768 -0.950773 -1.477689 4 8 0 -0.784379 0.291190 -1.228109 5 7 0 -2.158326 1.990687 0.783776 6 7 0 1.556144 -1.044151 0.238742 7 7 0 -1.939431 2.721003 -0.330541 8 7 0 -3.761476 3.473659 0.759166 9 7 0 8.637420 0.838296 -1.730765 10 6 0 -1.502479 -0.195622 -0.120751 11 6 0 -0.870133 -1.556727 0.278599 12 6 0 -1.362494 0.811995 1.039985 13 6 0 -2.970778 -0.401445 -0.483739 14 6 0 -0.787493 -2.498992 -0.918900 15 6 0 0.487351 -1.377104 0.891232 16 6 0 -3.927887 -0.765777 0.456052 17 6 0 -3.417137 -0.230905 -1.791712 18 6 0 2.651714 -0.947130 1.065518 19 6 0 -5.262186 -0.956535 0.158162 20 6 0 -4.747378 -0.412421 -2.144428 21 6 0 -3.252840 2.441510 1.408968 22 6 0 2.397312 -1.215118 2.383218 23 6 0 -5.646018 -0.772549 -1.157884 24 6 0 3.945652 -0.571244 0.487239 25 6 0 -2.925793 3.597950 -0.296879 26 6 0 5.122423 -0.593774 1.243839 27 6 0 4.011523 -0.180166 -0.854272 28 6 0 6.331184 -0.231364 0.682211 29 6 0 5.215072 0.183223 -1.427995 30 6 0 6.383128 0.159984 -0.660099 31 6 0 7.629297 0.532888 -1.245575 32 1 0 -1.526690 -1.985056 1.036275 33 1 0 -0.316324 1.102379 1.116307 34 1 0 -1.686985 0.391179 1.986465 35 1 0 -0.110705 -2.090353 -1.665244 36 1 0 -1.769624 -2.633446 -1.368889 37 1 0 -0.414800 -3.471921 -0.603971 38 1 0 -1.022475 1.227884 -1.326590 39 1 0 -2.693398 0.045507 -2.543519 40 1 0 -5.969710 -1.234538 0.923781 41 1 0 -5.085945 -0.279702 -3.160949 42 1 0 -3.627077 1.998919 2.316749 43 1 0 3.074053 -1.201450 3.220132 44 1 0 -3.037991 4.351077 -1.058596 45 1 0 5.099057 -0.904071 2.278535 46 1 0 3.103006 -0.164490 -1.437314 47 1 0 7.234940 -0.253252 1.273398 48 1 0 5.256934 0.485485 -2.464303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430001 0.000000 3 F 8.722010 4.673814 0.000000 4 O 4.538092 4.238659 6.280474 0.000000 5 N 4.967324 3.379805 6.048997 2.970471 0.000000 6 N 2.558021 5.321615 8.664147 3.068034 4.827483 7 N 5.875845 4.501843 6.305655 2.836152 1.350178 8 N 7.036812 4.524448 5.886872 4.789621 2.184010 9 N 9.326734 12.794112 15.677660 9.451047 11.144464 10 C 3.801064 2.864008 5.650855 1.406732 2.455249 11 C 2.828902 3.113448 6.343789 2.385858 3.807728 12 C 3.567748 2.885953 6.364544 2.397854 1.445097 13 C 4.977681 2.360802 4.124421 2.411259 2.826476 14 C 3.940666 4.139558 6.364787 2.807265 4.993547 15 C 1.742828 4.147060 7.803604 2.981963 4.284060 16 C 5.210826 1.351767 3.580633 3.719572 3.291936 17 C 6.205743 3.605869 3.605217 2.742562 3.626735 18 C 2.532955 6.236180 9.919059 4.312875 5.643282 19 C 6.518378 2.334064 2.340282 4.850703 4.325674 20 C 7.356253 4.100975 2.350195 4.127962 4.588300 21 C 5.813676 3.408254 5.779649 4.203730 1.338681 22 C 1.709964 5.985927 10.103607 5.043194 5.795622 23 C 7.461887 3.583090 1.340707 4.977148 4.854844 24 C 3.970523 7.606457 11.063919 5.104841 6.626461 25 C 6.997157 5.011422 6.177791 4.048148 2.083294 26 C 4.691354 8.691195 12.366655 6.464054 7.739535 27 C 4.961833 8.028382 10.992073 4.833488 6.742614 28 C 6.062288 9.960596 13.460859 7.386042 8.776081 29 C 6.275936 9.385614 12.203742 6.003750 7.907329 30 C 6.746263 10.275935 13.390117 7.191176 8.853965 31 C 8.168749 11.662404 14.642277 8.417165 10.101535 32 H 2.784831 2.383132 6.053749 3.295414 4.033516 33 H 3.265972 3.872271 7.400087 2.524557 2.071868 34 H 3.207617 2.299505 6.430469 3.340386 2.055979 35 H 4.376780 4.974902 6.922088 2.513299 5.181248 36 H 4.809792 3.964065 5.434360 3.089340 5.115433 37 H 3.884704 4.662656 7.045750 3.832381 5.899645 38 H 5.155173 4.525610 6.303683 0.971485 2.515089 39 H 6.404084 4.478886 4.486231 2.331313 3.891134 40 H 6.932315 2.573632 2.604006 5.817743 4.994830 41 H 8.304305 5.180368 2.589507 4.750291 5.411698 42 H 5.675227 2.993338 5.834885 4.854203 2.123041 43 H 2.442434 6.789872 11.060239 6.074728 6.595708 44 H 7.949556 6.006024 6.593780 4.646524 3.120831 45 H 4.420218 8.663442 12.607475 6.952699 7.955096 46 H 4.891333 7.411895 10.069601 3.919588 6.104068 47 H 6.759070 10.814464 14.452127 8.418042 9.669976 48 H 7.096299 9.860925 12.316584 6.169554 8.234181 6 7 8 9 10 6 N 0.000000 7 N 5.169091 0.000000 8 N 6.997037 2.252510 0.000000 9 N 7.587294 10.833974 12.918108 0.000000 10 C 3.194435 2.956626 4.397833 10.318852 0.000000 11 C 2.480150 4.451227 5.821992 10.008359 1.553045 12 C 3.550453 2.419816 3.594221 10.376707 1.543436 13 C 4.629047 3.291934 4.145654 11.740626 1.526442 14 C 2.991544 5.377869 6.879901 10.031232 2.540426 15 C 1.295731 4.916958 6.449796 8.843444 2.525754 16 C 5.495390 4.090271 4.253515 12.854655 2.557416 17 C 5.433013 3.610041 4.511024 12.102035 2.541509 18 C 1.375952 6.040098 7.795269 6.843655 4.385125 19 C 6.819369 4.980343 4.715926 14.141730 3.846060 20 C 6.768529 4.581823 4.950200 13.449470 3.830358 21 C 6.053560 2.197510 1.321470 12.401875 3.515432 22 C 2.309885 6.454833 7.909035 7.751149 4.745272 23 C 7.341353 5.160251 5.025621 14.385396 4.310151 24 C 2.448497 6.792780 8.708330 5.377642 5.494805 25 C 6.474855 1.320258 1.352422 11.974123 4.055617 26 C 3.732479 7.958404 9.782769 4.822271 6.775689 27 C 2.823125 6.641154 8.739172 4.817098 5.562599 28 C 4.863979 8.839977 10.751506 3.505047 7.874789 29 C 4.203832 7.670178 9.807601 3.497608 6.854043 30 C 5.055456 8.713921 10.766046 2.586168 7.912026 31 C 6.447747 9.858280 11.933852 1.159739 9.229588 32 H 3.320426 4.917879 5.904966 10.905823 2.131049 33 H 2.980578 2.710680 4.197569 9.399207 2.149903 34 H 3.953807 3.295501 3.912985 10.982306 2.195162 35 H 2.738265 5.317406 7.082663 9.225561 2.812917 36 H 4.021328 5.456841 6.767039 10.976818 2.751763 37 H 3.238650 6.383695 7.829397 10.089119 3.485783 38 H 3.776464 2.015521 4.110476 9.676193 1.926349 39 H 5.194896 3.553029 4.878601 11.387561 2.710395 40 H 7.559365 5.784702 5.202934 14.990380 4.703886 41 H 7.500643 5.188062 5.586523 13.842909 4.700117 42 H 6.359573 3.221444 2.149182 12.967163 3.907855 43 H 3.349250 7.288891 8.639297 7.721592 5.754810 44 H 7.204002 2.096196 2.144190 12.210924 4.889767 45 H 4.090551 8.335992 9.999102 5.624086 7.059657 46 H 2.444535 5.914151 8.073522 5.632179 4.790073 47 H 5.826213 9.776906 11.622196 3.490476 8.848134 48 H 4.831365 7.831867 10.032530 3.477102 7.186502 11 12 13 14 15 11 C 0.000000 12 C 2.536330 0.000000 13 C 2.515660 2.526015 0.000000 14 C 1.526007 3.889794 3.058725 0.000000 15 C 1.500115 2.869879 3.847221 2.482023 0.000000 16 C 3.163376 3.067830 1.389965 3.841432 4.478551 17 C 3.539946 3.650713 1.392520 3.580649 4.874113 18 C 3.659816 4.382812 5.857507 4.263137 2.213532 19 C 4.434508 4.371831 2.443504 4.854082 5.811320 20 C 4.713123 4.805946 2.431937 4.640731 6.127661 21 C 4.789669 2.522870 3.426995 5.992117 5.370185 22 C 3.901578 4.477678 6.139861 4.763959 2.429036 23 C 5.048514 5.068529 2.783720 5.161684 6.494811 24 C 4.920009 5.513193 6.986318 5.300576 3.573859 25 C 5.579212 3.463041 4.004011 6.490913 6.149172 26 C 6.145705 6.638667 8.277766 6.575288 4.714004 27 C 5.197006 5.783827 6.995626 5.330261 4.110868 28 C 7.333379 7.772341 9.376292 7.640763 5.958758 29 C 6.555120 7.053414 8.260846 6.594258 5.492247 30 C 7.512526 7.956763 9.372399 7.652120 6.287246 31 C 8.884250 9.281918 10.668410 8.952171 7.695545 32 H 1.090232 2.801869 2.627481 2.152499 2.108792 33 H 2.842412 1.088402 3.444962 4.163406 2.616179 34 H 2.716319 1.085451 2.894527 4.195631 3.009003 35 H 2.154069 4.160392 3.525390 1.087225 2.720655 36 H 2.163938 4.223682 2.684788 1.088646 3.432270 37 H 2.157365 4.685365 3.996911 1.088426 2.727226 38 H 3.217747 2.426779 2.676003 3.756465 3.739554 39 H 3.722338 3.898758 2.125888 3.570202 4.892699 40 H 5.150316 5.042642 3.415955 5.643553 6.458716 41 H 5.588771 5.718718 3.414119 5.331860 6.977542 42 H 4.939374 2.857840 3.746360 6.226064 5.509823 43 H 4.933097 5.337598 7.134329 5.807473 3.485063 44 H 6.433494 4.442570 4.787635 7.211637 7.002993 45 H 6.329055 6.799304 8.544298 6.886134 4.839030 46 H 4.546263 5.199156 6.152747 4.566688 3.705969 47 H 8.269273 8.666320 10.356938 8.614462 6.851208 48 H 7.016772 7.496898 8.509085 6.915958 6.121910 16 17 18 19 20 16 C 0.000000 17 C 2.366304 0.000000 18 C 6.610256 6.745938 0.000000 19 C 1.380392 2.780782 7.965751 0.000000 20 C 2.749349 1.388128 8.083083 2.421365 0.000000 21 C 3.413273 4.172906 6.816494 4.141099 4.796372 22 C 6.627520 7.225408 1.368529 7.980329 8.496499 23 C 2.357288 2.379711 8.592226 1.383168 1.382213 24 C 7.876003 7.714928 1.466278 9.221769 9.084034 25 C 4.540178 4.139575 7.322736 5.138982 4.776472 26 C 9.086160 9.070299 2.502211 10.447507 10.436772 27 C 8.068092 7.487747 2.474451 9.361060 8.856455 28 C 10.275469 10.057338 3.767989 11.627842 11.434912 29 C 9.383172 8.649787 3.750480 10.657761 10.005922 30 C 10.412486 9.873122 4.257571 11.727298 11.243623 31 C 11.753747 11.086268 5.684007 13.052938 12.445225 32 H 2.754822 3.827315 4.305486 3.972765 4.791960 33 H 4.119384 4.455250 3.607259 5.442308 5.706247 34 H 2.949975 4.201789 4.632874 4.235692 5.203466 35 H 4.563471 3.795527 4.049072 5.581049 4.954171 36 H 3.387726 2.943684 5.321488 4.164361 3.794921 37 H 4.559456 4.574816 4.308743 5.514087 5.523114 38 H 3.948913 2.842324 4.894132 4.995130 4.151429 39 H 3.343586 1.079544 6.525389 3.860290 2.141916 40 H 2.146520 3.859638 8.627377 1.078911 3.403509 41 H 3.828846 2.159193 8.841937 3.391999 1.079610 42 H 3.346076 4.679278 7.047553 4.008465 5.193432 43 H 7.540366 8.258092 2.210297 8.884173 9.517135 44 H 5.410015 4.655725 8.059503 5.882031 5.176094 45 H 9.210119 9.462855 2.731804 10.576110 10.805397 46 H 7.306150 6.530105 2.660894 8.552737 7.886064 47 H 11.204438 11.084319 4.640112 12.566484 12.461252 48 H 9.718800 8.729554 4.615105 10.936573 10.049618 21 22 23 24 25 21 C 0.000000 22 C 6.800317 0.000000 23 C 4.758803 8.799456 0.000000 24 C 7.857771 2.531139 9.733811 0.000000 25 C 2.086678 7.660548 5.219408 8.075505 0.000000 26 C 8.909840 3.018358 11.034471 1.399193 9.204246 27 C 8.047758 3.762731 9.680454 1.398905 7.919040 28 C 9.976269 4.397333 12.129806 2.417497 10.065480 29 C 9.211609 4.941707 10.906407 2.418422 8.900195 30 C 10.116239 5.199944 12.075502 2.791482 9.930134 31 C 11.362673 6.602828 13.339634 4.217937 11.031979 32 H 4.765814 4.219580 4.822174 5.678630 5.908024 33 H 3.240686 3.786777 6.090397 4.621816 3.877408 34 H 2.643721 4.406709 5.187980 5.907668 4.126946 35 H 6.313602 4.842131 5.712591 4.836829 6.492606 36 H 5.972570 5.783885 4.305100 6.353131 6.427770 37 H 6.861127 4.682353 5.912619 5.349598 7.508826 38 H 3.732384 5.605878 5.040569 5.586513 3.209383 39 H 4.655745 7.195641 3.362612 7.324130 4.209662 40 H 4.596752 8.493373 2.156743 9.947107 5.840239 41 H 5.625781 9.360125 2.137486 9.744949 5.282551 42 H 1.077037 6.828449 4.881622 8.203601 3.143207 43 H 7.522038 1.076378 9.766812 2.936928 8.449956 44 H 3.127535 8.507122 5.750062 8.682749 1.077033 45 H 9.038985 2.721605 11.281973 2.156353 9.555060 46 H 7.435679 4.024710 8.774578 2.139955 7.197428 47 H 10.829295 5.055643 13.118684 3.396848 10.978981 48 H 9.552199 5.879451 11.052771 3.398196 9.018991 26 27 28 29 30 26 C 0.000000 27 C 2.409822 0.000000 28 C 1.381256 2.782846 0.000000 29 C 2.784062 1.381933 2.422923 0.000000 30 C 2.404685 2.403730 1.399160 1.398056 0.000000 31 C 3.708230 3.708080 2.446537 2.446227 1.426456 32 H 6.796283 6.124018 8.058969 7.498360 8.369236 33 H 5.698524 4.925278 6.793870 6.157488 6.994740 34 H 6.920236 6.392903 8.147371 7.703256 8.496145 35 H 6.171559 4.615111 7.103825 5.795630 6.945805 36 H 7.647675 6.301196 8.694832 7.531473 8.647139 37 H 6.508377 5.521832 7.593666 6.762732 7.707510 38 H 6.905455 5.248506 7.761506 6.325234 7.511829 39 H 8.708607 6.918125 9.587757 7.987945 9.270583 40 H 11.115234 10.193045 12.344096 11.516954 12.531799 41 H 11.122571 9.385872 12.046703 10.456021 11.746796 42 H 9.188414 8.552894 10.335029 9.772587 10.604128 43 H 2.910468 4.303793 4.241580 5.301543 5.278226 44 H 9.815554 8.382694 10.574053 9.253135 10.318990 45 H 1.080476 3.394297 2.125775 3.864457 3.378850 46 H 3.383919 1.079623 3.862382 2.140517 3.386525 47 H 2.139990 3.862996 1.080165 3.401161 2.152849 48 H 3.864350 2.141574 3.401240 1.080301 2.151607 31 32 33 34 35 31 C 0.000000 32 H 9.766217 0.000000 33 H 8.308773 3.317175 0.000000 34 H 9.862012 2.564186 1.772482 0.000000 35 H 8.183224 3.051935 4.239439 4.688031 0.000000 36 H 9.918700 2.502846 4.716425 4.518140 1.770533 37 H 9.008754 2.477392 4.888075 4.822069 1.768476 38 H 8.680020 4.019993 2.546006 3.481089 3.457847 39 H 10.415385 4.277770 4.490188 4.653291 3.464616 40 H 13.883908 4.507367 6.120377 4.702551 6.462461 41 H 12.884345 5.761355 6.553957 6.204747 5.501691 42 H 11.897284 4.682232 3.633996 2.541235 6.703975 43 H 6.610651 5.152680 4.607425 5.169709 5.899130 44 H 11.331573 6.842448 4.763581 5.174785 7.101341 45 H 4.570155 6.827318 5.890923 6.914720 6.640955 46 H 4.583712 5.555825 4.451714 5.913970 3.753510 47 H 2.668101 8.934290 7.673591 8.973544 8.122134 48 H 2.667517 8.023414 6.653009 8.248408 6.007079 36 37 38 39 40 36 H 0.000000 37 H 1.767397 0.000000 38 H 3.933177 4.793705 0.000000 39 H 3.067556 4.618025 2.381369 0.000000 40 H 4.985378 6.180366 5.966810 4.939119 0.000000 41 H 4.444049 6.208704 4.706323 2.492240 4.286930 42 H 6.204262 6.984226 4.544488 5.320694 4.228893 43 H 6.824291 5.652512 6.584518 8.248520 9.330808 44 H 7.105532 8.263601 3.726723 4.567458 6.612404 45 H 7.967009 6.730922 7.417231 9.212832 11.156262 46 H 5.462870 4.899848 4.355520 5.904752 9.435780 47 H 9.681383 8.508987 8.782858 10.640959 13.245676 48 H 7.765320 7.161736 6.424681 7.962892 11.852221 41 42 43 44 45 41 H 0.000000 42 H 6.109467 0.000000 43 H 10.399682 7.480883 0.000000 44 H 5.482529 4.156034 9.300277 0.000000 45 H 11.563395 9.196425 2.252927 10.245222 0.000000 46 H 8.369176 8.004208 4.771575 7.631881 4.282375 47 H 13.094592 11.142005 4.690610 11.496571 2.448645 48 H 10.394517 10.201696 6.318506 9.258758 4.944725 46 47 48 46 H 0.000000 47 H 4.942542 0.000000 48 H 2.473172 4.292860 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890813 0.0624592 0.0603649 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.3130985055 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2732833094 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.65D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125083.chk" B after Tr= 0.001045 -0.002824 -0.002878 Rot= 1.000000 0.000248 -0.000030 -0.000089 Ang= 0.03 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 7409 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 7409 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40759788. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2230. Iteration 1 A*A^-1 deviation from orthogonality is 1.72D-15 for 1521 398. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2230. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3118 588. Error on total polarization charges = 0.01053 SCF Done: E(RPW6B95D3) = -1797.55924649 A.U. after 10 cycles NFock= 10 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 -0.000227125 0.000011391 0.000021526 2 9 -0.000044590 0.000037849 0.000173548 3 9 0.000315089 0.000042830 0.000099017 4 8 -0.000192878 -0.000311868 0.000114484 5 7 0.000036727 -0.000387525 0.000173435 6 7 -0.000054748 -0.000222820 0.000403166 7 7 -0.000344421 0.000288576 0.000185440 8 7 0.000599492 -0.000418320 -0.000184066 9 7 -0.000157999 -0.000178495 0.000461930 10 6 0.000269919 -0.000090514 -0.000240827 11 6 0.000055856 0.000097048 -0.000020837 12 6 -0.000084217 0.000166267 -0.000076357 13 6 -0.000035579 0.000041978 -0.000177854 14 6 0.000016682 0.000037823 -0.000175568 15 6 0.000220797 0.000016298 -0.000234303 16 6 -0.000034734 0.000075596 0.000019525 17 6 0.000099200 0.000045828 0.000217395 18 6 -0.000123648 0.000177226 -0.000106812 19 6 0.000111453 0.000008315 -0.000033616 20 6 -0.000000136 -0.000060125 0.000129201 21 6 -0.000058934 0.000226614 0.000030338 22 6 0.000166857 -0.000073654 0.000043150 23 6 -0.000424737 -0.000025557 -0.000239088 24 6 0.000164105 -0.000036252 -0.000050070 25 6 -0.000358022 0.000361430 -0.000161620 26 6 -0.000048817 0.000122161 -0.000245984 27 6 -0.000047042 -0.000052884 0.000055764 28 6 -0.000396917 -0.000040230 -0.000145530 29 6 0.000111523 -0.000081328 0.000365468 30 6 0.000235080 -0.000073325 0.000333255 31 6 0.000167803 0.000338754 -0.000890058 32 1 0.000120480 -0.000215534 0.000045250 33 1 0.000046579 -0.000025126 0.000014651 34 1 -0.000117063 -0.000092593 -0.000018302 35 1 -0.000044888 0.000041109 0.000148629 36 1 -0.000086283 0.000006540 -0.000020911 37 1 0.000016112 -0.000029436 -0.000008095 38 1 0.000150230 0.000242738 -0.000107733 39 1 0.000105833 -0.000017161 0.000021479 40 1 -0.000009023 0.000002638 -0.000048817 41 1 -0.000047716 0.000009765 0.000042507 42 1 -0.000071646 -0.000014461 0.000081648 43 1 0.000007158 0.000013365 -0.000060344 44 1 -0.000009104 0.000040701 -0.000013650 45 1 -0.000035941 -0.000028339 0.000100758 46 1 -0.000118379 -0.000034757 0.000060098 47 1 0.000077988 0.000034499 -0.000068680 48 1 0.000079624 0.000022961 -0.000012540 ------------------------------------------------------------------- Cartesian Forces: Max 0.000890058 RMS 0.000182795 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000783194 RMS 0.000132430 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= -1.56D-05 DEPred=-2.69D-05 R= 5.81D-01 TightC=F SS= 1.41D+00 RLast= 6.72D-02 DXNew= 8.4853D-01 2.0159D-01 Trust test= 5.81D-01 RLast= 6.72D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00238 0.00290 0.00391 0.00441 0.00680 Eigenvalues --- 0.01010 0.01185 0.01324 0.01454 0.01652 Eigenvalues --- 0.01720 0.01734 0.01781 0.01837 0.02024 Eigenvalues --- 0.02106 0.02120 0.02167 0.02184 0.02192 Eigenvalues --- 0.02221 0.02224 0.02227 0.02230 0.02256 Eigenvalues --- 0.02261 0.02272 0.02285 0.02287 0.02313 Eigenvalues --- 0.02314 0.02325 0.02337 0.02419 0.02525 Eigenvalues --- 0.02565 0.02596 0.02934 0.03949 0.04467 Eigenvalues --- 0.04802 0.05451 0.05675 0.05728 0.05773 Eigenvalues --- 0.05911 0.06466 0.07592 0.09160 0.12631 Eigenvalues --- 0.14147 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.16097 0.16128 0.16801 Eigenvalues --- 0.16936 0.17497 0.18565 0.21981 0.22152 Eigenvalues --- 0.22375 0.22950 0.23299 0.23616 0.23789 Eigenvalues --- 0.24044 0.24250 0.24616 0.24808 0.24953 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25448 Eigenvalues --- 0.26409 0.27109 0.28823 0.29627 0.29922 Eigenvalues --- 0.30067 0.31391 0.32701 0.33721 0.34549 Eigenvalues --- 0.34943 0.34972 0.35014 0.35296 0.35456 Eigenvalues --- 0.35860 0.35924 0.35939 0.35988 0.36038 Eigenvalues --- 0.36077 0.36147 0.36191 0.36354 0.36469 Eigenvalues --- 0.36516 0.38718 0.41417 0.42128 0.42889 Eigenvalues --- 0.43516 0.43703 0.44923 0.46082 0.46387 Eigenvalues --- 0.47221 0.47346 0.47975 0.48028 0.48325 Eigenvalues --- 0.48438 0.48802 0.48878 0.49661 0.52655 Eigenvalues --- 0.53046 0.53744 0.55374 0.57212 0.59650 Eigenvalues --- 0.61763 0.65959 1.28845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-3.52775725D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.72327 0.66086 -0.13110 -0.25303 Iteration 1 RMS(Cart)= 0.01431454 RMS(Int)= 0.00002581 Iteration 2 RMS(Cart)= 0.00006027 RMS(Int)= 0.00000219 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000219 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29347 0.00002 -0.00114 0.00038 -0.00076 3.29271 R2 3.23136 0.00023 -0.00132 0.00120 -0.00013 3.23124 R3 2.55447 0.00015 -0.00119 0.00086 -0.00033 2.55414 R4 2.53357 -0.00033 0.00166 -0.00125 0.00042 2.53399 R5 2.65834 -0.00005 0.00178 -0.00173 0.00004 2.65838 R6 1.83584 0.00021 -0.00004 0.00022 0.00019 1.83603 R7 2.55147 0.00031 0.00058 -0.00066 -0.00007 2.55139 R8 2.73084 0.00019 0.00067 0.00011 0.00078 2.73162 R9 2.52974 0.00001 -0.00124 0.00103 -0.00021 2.52953 R10 2.44858 -0.00034 0.00135 -0.00110 0.00025 2.44883 R11 2.60017 -0.00021 0.00093 -0.00121 -0.00028 2.59989 R12 2.49493 0.00004 -0.00038 0.00047 0.00009 2.49502 R13 2.49722 -0.00016 0.00190 -0.00178 0.00011 2.49733 R14 2.55571 -0.00034 0.00088 -0.00120 -0.00032 2.55539 R15 2.19159 -0.00038 0.00047 -0.00053 -0.00006 2.19153 R16 2.93483 0.00019 -0.00009 -0.00063 -0.00071 2.93412 R17 2.91667 0.00006 -0.00021 0.00044 0.00023 2.91690 R18 2.88456 -0.00010 0.00015 -0.00043 -0.00029 2.88427 R19 2.88374 -0.00001 0.00038 -0.00070 -0.00032 2.88342 R20 2.83481 0.00003 0.00042 -0.00053 -0.00011 2.83469 R21 2.06024 0.00005 -0.00072 0.00057 -0.00015 2.06009 R22 2.05678 0.00004 -0.00021 0.00021 -0.00000 2.05678 R23 2.05121 0.00005 -0.00013 0.00031 0.00019 2.05139 R24 2.62665 0.00011 0.00005 0.00038 0.00043 2.62708 R25 2.63148 -0.00029 0.00058 -0.00112 -0.00053 2.63095 R26 2.05456 -0.00012 0.00020 -0.00026 -0.00006 2.05450 R27 2.05724 0.00008 -0.00025 0.00039 0.00014 2.05738 R28 2.05683 0.00003 -0.00014 0.00020 0.00006 2.05689 R29 2.60856 0.00001 0.00011 0.00003 0.00015 2.60871 R30 2.62318 0.00005 0.00020 0.00003 0.00023 2.62341 R31 2.04004 0.00005 -0.00023 0.00030 0.00007 2.04011 R32 2.58615 0.00001 -0.00003 0.00021 0.00019 2.58633 R33 2.77086 0.00003 0.00004 -0.00015 -0.00012 2.77075 R34 2.61381 0.00001 -0.00000 -0.00022 -0.00022 2.61359 R35 2.03885 -0.00003 0.00012 -0.00019 -0.00007 2.03877 R36 2.61200 -0.00011 0.00007 -0.00036 -0.00029 2.61172 R37 2.04017 -0.00002 0.00009 -0.00019 -0.00011 2.04006 R38 2.03530 0.00009 -0.00008 0.00010 0.00002 2.03533 R39 2.03406 -0.00004 0.00021 -0.00033 -0.00012 2.03394 R40 2.64409 -0.00019 0.00080 -0.00084 -0.00004 2.64405 R41 2.64355 -0.00022 0.00093 -0.00147 -0.00055 2.64300 R42 2.03530 0.00004 0.00015 -0.00018 -0.00002 2.03527 R43 2.61020 -0.00001 -0.00012 0.00023 0.00012 2.61031 R44 2.04180 0.00011 -0.00044 0.00048 0.00004 2.04185 R45 2.61147 0.00009 -0.00032 0.00062 0.00029 2.61177 R46 2.04019 0.00007 -0.00037 0.00052 0.00015 2.04034 R47 2.64403 -0.00015 0.00080 -0.00113 -0.00033 2.64370 R48 2.04122 0.00003 -0.00011 0.00007 -0.00004 2.04118 R49 2.64194 -0.00019 0.00052 -0.00067 -0.00015 2.64180 R50 2.04147 0.00002 -0.00005 -0.00004 -0.00009 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Maximum Force 0.000783 0.000002 NO RMS Force 0.000132 0.000001 NO Maximum Displacement 0.080176 0.000006 NO RMS Displacement 0.014303 0.000004 NO Predicted change in Energy=-1.533923D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750420 -1.591072 2.602756 2 9 0 -3.553793 -0.936139 1.737887 3 9 0 -6.928374 -0.945305 -1.495524 4 8 0 -0.778562 0.297379 -1.219454 5 7 0 -2.173878 1.988972 0.792390 6 7 0 1.560328 -1.042220 0.239280 7 7 0 -1.965230 2.720946 -0.322758 8 7 0 -3.789528 3.458980 0.773659 9 7 0 8.650283 0.810750 -1.734165 10 6 0 -1.500809 -0.191473 -0.115670 11 6 0 -0.866673 -1.551582 0.282765 12 6 0 -1.368176 0.815981 1.046229 13 6 0 -2.967186 -0.398442 -0.485078 14 6 0 -0.784189 -2.492267 -0.915772 15 6 0 0.491307 -1.370887 0.893831 16 6 0 -3.928251 -0.763473 0.450732 17 6 0 -3.408150 -0.225969 -1.794326 18 6 0 2.655905 -0.941991 1.065419 19 6 0 -5.261392 -0.953684 0.147004 20 6 0 -4.737151 -0.406540 -2.152640 21 6 0 -3.269240 2.431508 1.421767 22 6 0 2.401307 -1.202825 2.384618 23 6 0 -5.639676 -0.767707 -1.170243 24 6 0 3.950350 -0.571711 0.484819 25 6 0 -2.958968 3.589452 -0.285460 26 6 0 5.126745 -0.587642 1.242129 27 6 0 4.017408 -0.193474 -0.860009 28 6 0 6.336148 -0.231452 0.677761 29 6 0 5.221689 0.163659 -1.436492 30 6 0 6.389383 0.146988 -0.668015 31 6 0 7.636142 0.513286 -1.256721 32 1 0 -1.521498 -1.982003 1.040639 33 1 0 -0.324294 1.114315 1.123194 34 1 0 -1.689869 0.391511 1.992144 35 1 0 -0.109893 -2.081372 -1.663086 36 1 0 -1.767049 -2.628228 -1.363893 37 1 0 -0.408704 -3.464762 -0.602709 38 1 0 -1.017210 1.234031 -1.317959 39 1 0 -2.681485 0.050383 -2.543380 40 1 0 -5.972097 -1.232530 0.909309 41 1 0 -5.071445 -0.272391 -3.170327 42 1 0 -3.636321 1.987177 2.331633 43 1 0 3.077904 -1.185495 3.221501 44 1 0 -3.080418 4.341326 -1.046977 45 1 0 5.102628 -0.887859 2.279801 46 1 0 3.109230 -0.182953 -1.443838 47 1 0 7.239562 -0.248263 1.269601 48 1 0 5.264370 0.455886 -2.475593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.438827 0.000000 3 F 8.727932 4.673631 0.000000 4 O 4.529163 4.239025 6.280181 0.000000 5 N 4.964439 3.369629 6.037364 2.975888 0.000000 6 N 2.557970 5.330226 8.664699 3.064773 4.841317 7 N 5.875958 4.488213 6.280890 2.843576 1.350139 8 N 7.032762 4.505815 5.865089 4.799389 2.184399 9 N 9.326600 12.808053 15.679133 9.456828 11.177394 10 C 3.796939 2.864427 5.650728 1.406754 2.456000 11 C 2.828235 3.117172 6.346188 2.383921 3.808415 12 C 3.564425 2.885349 6.362267 2.397897 1.445509 13 C 4.977718 2.361101 4.124448 2.411130 2.821525 14 C 3.942996 4.139341 6.362406 2.806132 4.993051 15 C 1.742425 4.155030 7.806523 2.976852 4.289773 16 C 5.215946 1.351591 3.580742 3.719606 3.281846 17 C 6.204155 3.605839 3.605371 2.742099 3.622222 18 C 2.532900 6.246006 9.920526 4.307231 5.656137 19 C 6.525248 2.333904 2.340256 4.850580 4.313755 20 C 7.357333 4.100854 2.350219 4.127562 4.580616 21 C 5.808059 3.394399 5.770850 4.211179 1.338571 22 C 1.709897 5.996048 10.107659 5.035028 5.801299 23 C 7.466377 3.582806 1.340929 4.976672 4.843859 24 C 3.970429 7.616767 11.063813 5.101222 6.645138 25 C 6.995654 4.992867 6.146906 4.057617 2.083186 26 C 4.691524 8.701664 12.367237 6.458738 7.755017 27 C 4.961576 8.038887 10.989962 4.834404 6.769454 28 C 6.062552 9.971529 13.460323 7.382288 8.795678 29 C 6.275894 9.396559 12.200710 6.005663 7.936881 30 C 6.746606 10.287287 13.388074 7.190697 8.880040 31 C 8.169275 11.674038 14.639319 8.417556 10.129808 32 H 2.784717 2.389605 6.061450 3.294777 4.031857 33 H 3.265460 3.874516 7.396863 2.522249 2.072539 34 H 3.202888 2.302501 6.433727 3.339716 2.055616 35 H 4.379263 4.973794 6.914508 2.510455 5.182383 36 H 4.811200 3.959376 5.430362 3.091463 5.112103 37 H 3.889639 4.665180 7.046338 3.830257 5.899606 38 H 5.145651 4.525713 6.302610 0.971583 2.522179 39 H 6.399614 4.479218 4.486142 2.331288 3.891421 40 H 6.941797 2.573438 2.603879 5.817651 4.981789 41 H 8.304307 5.180192 2.589587 4.749673 5.404885 42 H 5.667527 2.984144 5.838167 4.861319 2.123208 43 H 2.442237 6.800198 11.064973 6.065750 6.599927 44 H 7.949164 5.985915 6.554115 4.656372 3.120682 45 H 4.420467 8.673502 12.609576 6.945356 7.964678 46 H 4.890982 7.422030 10.066645 3.923772 6.134264 47 H 6.759394 10.825386 14.452066 8.413289 9.687405 48 H 7.096155 9.871734 12.312062 6.174142 8.267865 6 7 8 9 10 6 N 0.000000 7 N 5.187183 0.000000 8 N 7.011942 2.252751 0.000000 9 N 7.589166 10.877960 12.963456 0.000000 10 C 3.196924 2.956477 4.399426 10.328051 0.000000 11 C 2.480258 4.452862 5.821494 10.011048 1.552667 12 C 3.560929 2.420638 3.594813 10.397121 1.543556 13 C 4.630068 3.280372 4.140092 11.746827 1.526290 14 C 2.988903 5.378114 6.877760 10.029404 2.539165 15 C 1.295865 4.925216 6.455044 8.845043 2.525596 16 C 5.499719 4.073440 4.237055 12.863571 2.557434 17 C 5.430248 3.596087 4.507643 12.103066 2.541068 18 C 1.375805 6.057972 7.810075 6.844146 4.385945 19 C 6.822918 4.958655 4.693685 14.148735 3.846030 20 C 6.766359 4.562147 4.939986 13.449175 3.830067 21 C 6.065459 2.197177 1.321531 12.436309 3.517256 22 C 2.309873 6.464712 7.915431 7.750391 4.743499 23 C 7.341810 5.137167 5.006664 14.387928 4.309802 24 C 2.448238 6.818200 8.731300 5.378146 5.497299 25 C 6.492440 1.320306 1.352252 12.024750 4.055915 26 C 3.732516 7.980710 9.802782 4.819662 6.776801 27 C 2.822419 6.676409 8.772544 4.820388 5.568192 28 C 4.863956 8.867388 10.777652 3.501255 7.877120 29 C 4.203322 7.709210 9.846112 3.501798 6.860223 30 C 5.055409 8.748943 10.800830 2.586296 7.916739 31 C 6.447723 9.896080 11.972698 1.159706 9.234856 32 H 3.320094 4.916654 5.900808 10.907068 2.131543 33 H 2.997290 2.713800 4.198509 9.423358 2.150361 34 H 3.961300 3.295582 3.911859 10.999085 2.195107 35 H 2.736507 5.319869 7.083286 9.225513 2.810847 36 H 4.019580 5.453155 6.761186 10.976542 2.750766 37 H 3.233379 6.384679 7.827040 10.080944 3.484870 38 H 3.774919 2.024866 4.124440 9.685701 1.926507 39 H 5.189408 3.546279 4.883548 11.386041 2.710400 40 H 7.564561 5.762200 5.176126 14.999231 4.703913 41 H 7.496564 5.168877 5.578661 13.839132 4.699672 42 H 6.368701 3.221297 2.148712 12.995204 3.911038 43 H 3.349210 7.297619 8.644345 7.719781 5.752339 44 H 7.223126 2.096132 2.143848 12.269741 4.889659 45 H 4.090898 8.351731 10.011689 5.619879 7.058939 46 H 2.443424 5.953116 8.110106 5.636932 4.797558 47 H 5.826288 9.802041 11.646048 3.483425 8.849649 48 H 4.830609 7.876059 10.077166 3.484258 7.194161 11 12 13 14 15 11 C 0.000000 12 C 2.537664 0.000000 13 C 2.516241 2.525185 0.000000 14 C 1.525838 3.890372 3.055336 0.000000 15 C 1.500054 2.874594 3.848144 2.481743 0.000000 16 C 3.165847 3.066477 1.390192 3.839425 4.483055 17 C 3.539867 3.649097 1.392238 3.576749 4.872657 18 C 3.659604 4.391362 5.858211 4.261774 2.213341 19 C 4.437281 4.370063 2.443604 4.852018 5.815956 20 C 4.714119 4.803886 2.431790 4.637457 6.127620 21 C 4.789015 2.522896 3.425771 5.990253 5.373885 22 C 3.901168 4.480609 6.140269 4.764727 2.428743 23 C 5.050470 5.066215 2.783525 5.158936 6.497167 24 C 4.919826 5.525177 6.987347 5.297740 3.573647 25 C 5.579499 3.463546 3.992895 6.489550 6.156304 26 C 6.145781 6.647746 8.278330 6.574441 4.714029 27 C 5.196599 5.801487 6.997652 5.323804 4.110431 28 C 7.333444 7.783925 9.377212 7.638706 5.958789 29 C 6.554849 7.072181 8.263100 6.587538 5.491971 30 C 7.512621 7.972822 9.374238 7.647691 6.287337 31 C 8.884344 9.299083 10.670392 8.947155 7.695691 32 H 1.090152 2.802188 2.631633 2.152100 2.108649 33 H 2.847368 1.088400 3.443813 4.168491 2.625650 34 H 2.715739 1.085549 2.896928 4.194330 3.011622 35 H 2.154003 4.161528 3.519102 1.087193 2.721039 36 H 2.163636 4.222601 2.680409 1.088720 3.431967 37 H 2.157326 4.686613 3.995245 1.088459 2.726530 38 H 3.216305 2.426381 2.676017 3.755177 3.735403 39 H 3.721146 3.898233 2.125953 3.565657 4.888868 40 H 5.153611 5.040956 3.416067 5.642007 6.464903 41 H 5.589300 5.716476 3.413848 5.328361 6.976266 42 H 4.938787 2.858049 3.751370 6.224605 5.511912 43 H 4.932533 5.339039 7.134514 5.808653 3.484667 44 H 6.433914 4.443123 4.774301 7.210262 7.010943 45 H 6.329395 6.804122 8.544354 6.887701 4.839268 46 H 4.545559 5.219718 6.155362 4.557466 3.705321 47 H 8.269434 8.676155 10.357566 8.613477 6.851309 48 H 7.016278 7.518215 8.511788 6.907222 6.121458 16 17 18 19 20 16 C 0.000000 17 C 2.366369 0.000000 18 C 6.615196 6.742669 0.000000 19 C 1.380469 2.780797 7.970395 0.000000 20 C 2.749412 1.388250 8.080834 2.421272 0.000000 21 C 3.403690 4.174294 6.827505 4.129553 4.794337 22 C 6.632967 7.222715 1.368627 7.986610 8.495785 23 C 2.357235 2.379636 8.593324 1.383050 1.382062 24 C 7.881008 7.711132 1.466217 9.225844 9.080536 25 C 4.519894 4.127454 7.340684 5.111581 4.755654 26 C 9.091214 9.066162 2.502367 10.452113 10.433297 27 C 8.073192 7.484178 2.474115 9.364193 8.852039 28 C 10.280685 10.052989 3.768201 11.632121 11.430651 29 C 9.388428 8.646038 3.750369 10.660717 10.000824 30 C 10.417970 9.869109 4.257878 11.730996 11.238784 31 C 11.759282 11.082054 5.684447 13.056371 12.439740 32 H 2.761388 3.831466 4.304989 3.980305 4.797868 33 H 4.119077 4.451792 3.621231 5.441001 5.702402 34 H 2.953014 4.203704 4.639267 4.239087 5.205963 35 H 4.559051 3.786587 4.048773 5.575486 4.945326 36 H 3.382450 2.940974 5.320476 4.159007 3.792034 37 H 4.560033 4.572352 4.305676 5.515084 5.521816 38 H 3.948728 2.841676 4.889512 4.994526 4.150437 39 H 3.343875 1.079581 6.518893 3.860342 2.141780 40 H 2.146535 3.859615 8.634304 1.078873 3.403363 41 H 3.828854 2.159186 8.837525 3.391891 1.079553 42 H 3.345009 4.687602 7.055170 4.007757 5.201001 43 H 7.545957 8.255187 2.210445 8.891013 9.516472 44 H 5.387107 4.639625 8.079669 5.849732 5.148736 45 H 9.215083 9.458856 2.732052 10.581402 10.802752 46 H 7.311124 6.526939 2.660453 8.555238 7.881502 47 H 11.209641 11.079798 4.640352 12.571066 12.457064 48 H 9.723913 8.725918 4.614858 10.938764 10.043829 21 22 23 24 25 21 C 0.000000 22 C 6.803717 0.000000 23 C 4.751048 8.802487 0.000000 24 C 7.875257 2.531221 9.733768 0.000000 25 C 2.086080 7.669927 5.191712 8.102300 0.000000 26 C 8.924130 3.018567 11.034844 1.399170 9.228238 27 C 8.074173 3.762736 9.679115 1.398614 7.956786 28 C 9.995418 4.397716 12.129429 2.417651 10.095854 29 C 9.241680 4.941935 10.904475 2.418369 8.943381 30 C 10.142742 5.200511 12.074235 2.791851 9.969381 31 C 11.392157 6.603627 13.337758 4.218441 11.075310 32 H 4.762241 4.219218 4.829276 5.677938 5.904741 33 H 3.239885 3.793313 6.087294 4.639265 3.879706 34 H 2.642221 4.408363 5.190901 5.917085 4.126126 35 H 6.313785 4.843746 5.705008 4.835094 6.494099 36 H 5.968032 5.784315 4.300730 6.351035 6.422089 37 H 6.859093 4.683657 5.912636 5.343576 7.507757 38 H 3.743219 5.597642 5.039442 5.584564 3.222496 39 H 4.662361 7.189608 3.362391 7.316981 4.207162 40 H 4.581836 8.502430 2.156641 9.953483 5.810158 41 H 5.625508 9.357625 2.137419 9.738710 5.262969 42 H 1.077049 6.828753 4.885279 8.216824 3.142494 43 H 7.523828 1.076317 9.770270 2.937231 8.458292 44 H 3.126941 8.518378 5.715524 8.712980 1.077020 45 H 9.046690 2.721641 11.283366 2.156306 9.571635 46 H 7.465385 4.024720 8.772693 2.139704 7.238501 47 H 10.846163 5.056003 13.118592 3.396972 11.007102 48 H 9.587231 5.879635 11.049857 3.398035 9.068583 26 27 28 29 30 26 C 0.000000 27 C 2.409352 0.000000 28 C 1.381318 2.782577 0.000000 29 C 2.783608 1.382089 2.422436 0.000000 30 C 2.404700 2.403963 1.398986 1.397979 0.000000 31 C 3.708553 3.708386 2.446802 2.446251 1.426590 32 H 6.795879 6.122971 8.058456 7.497374 8.368640 33 H 5.711797 4.949119 6.809624 6.181720 7.015526 34 H 6.927300 6.407027 8.156754 7.718620 8.509439 35 H 6.172023 4.609089 7.103042 5.789410 6.942358 36 H 7.647204 6.296179 8.693370 7.526112 8.643694 37 H 6.505570 5.509809 7.588605 6.749960 7.698245 38 H 6.900776 5.253081 7.759021 6.331161 7.514100 39 H 8.700896 6.911466 9.579816 7.981114 9.263205 40 H 11.122542 10.198055 12.351060 11.521848 12.537831 41 H 11.116304 9.378222 12.039213 10.447245 11.738314 42 H 9.198262 8.574461 10.349287 9.797363 10.625390 43 H 2.910858 4.304126 4.242283 5.302163 5.279180 44 H 9.843386 8.424874 10.609276 9.302128 10.364034 45 H 1.080498 3.393859 2.125788 3.864026 3.378796 46 H 3.383571 1.079701 3.862193 2.140719 3.386763 47 H 2.140077 3.862709 1.080146 3.400652 2.152530 48 H 3.863851 2.141657 3.400703 1.080254 2.151374 31 32 33 34 35 31 C 0.000000 32 H 9.765588 0.000000 33 H 8.330293 3.320738 0.000000 34 H 9.876459 2.562671 1.772658 0.000000 35 H 8.179147 3.051660 4.245201 4.687449 0.000000 36 H 9.914666 2.501934 4.719509 4.515281 1.770518 37 H 8.998453 2.477392 4.894262 4.821357 1.768461 38 H 8.683532 4.019971 2.540411 3.481248 3.454596 39 H 10.407843 4.280345 4.486877 4.655175 3.454328 40 H 13.889699 4.515173 6.119731 4.706115 6.457801 41 H 12.874858 5.766900 6.549253 6.207006 5.491921 42 H 11.921286 4.679052 3.632043 2.539700 6.704220 43 H 6.611949 5.152192 4.611612 5.170099 5.901172 44 H 11.381676 6.839069 4.766494 5.174062 7.103144 45 H 4.570436 6.827278 5.898976 6.917916 6.643885 46 H 4.583961 5.554534 4.479022 5.930205 3.743636 47 H 2.668246 8.933894 7.687000 8.981432 8.122526 48 H 2.667255 8.022169 6.679667 8.265970 5.998378 36 37 38 39 40 36 H 0.000000 37 H 1.767566 0.000000 38 H 3.934643 4.791713 0.000000 39 H 3.066323 4.613889 2.381700 0.000000 40 H 4.979744 6.182265 5.966201 4.939136 0.000000 41 H 4.442095 6.206855 4.705040 2.491818 4.286778 42 H 6.201052 6.982228 4.554832 5.331851 4.224378 43 H 6.825019 5.654740 6.575010 8.242076 9.340822 44 H 7.099299 8.262592 3.739724 4.561860 6.576985 45 H 7.968554 6.732316 7.409366 9.205204 11.164524 46 H 5.455626 4.884017 4.364767 5.898797 9.439778 47 H 9.680835 8.505727 8.778778 10.632741 13.253171 48 H 7.758124 7.145834 6.434584 7.956483 11.856074 41 42 43 44 45 41 H 0.000000 42 H 6.118561 0.000000 43 H 10.397169 7.479206 0.000000 44 H 5.455198 4.155244 9.310778 0.000000 45 H 11.558307 9.199878 2.252753 10.265187 0.000000 46 H 8.361352 8.029078 4.771945 7.677131 4.282057 47 H 13.087187 11.153920 4.691238 11.529651 2.448688 48 H 10.384706 10.231156 6.319149 9.315206 4.944247 46 47 48 46 H 0.000000 47 H 4.942334 0.000000 48 H 2.473310 4.292283 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898055 0.0623006 0.0603284 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.3041016635 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2642737465 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.65D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125083.chk" B after Tr= -0.000251 0.000095 -0.000622 Rot= 1.000000 0.000054 0.000041 0.000105 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 4.00D-15 for 2744. Iteration 1 A*A^-1 deviation from orthogonality is 3.58D-15 for 1330 228. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2744. Iteration 1 A^-1*A deviation from orthogonality is 2.98D-15 for 3326 2789. Error on total polarization charges = 0.01053 SCF Done: E(RPW6B95D3) = -1797.55925549 A.U. after 9 cycles NFock= 9 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 -0.000168013 -0.000024925 0.000145771 2 9 0.000114842 -0.000000076 0.000239338 3 9 0.000442376 0.000067253 0.000128824 4 8 -0.000234497 0.000255795 0.000000407 5 7 0.000214744 -0.000341239 0.000184926 6 7 -0.000213146 -0.000309737 0.000479760 7 7 -0.000281263 0.000082239 0.000104575 8 7 0.000765217 -0.000573841 -0.000063723 9 7 -0.000301474 -0.000071045 0.000077613 10 6 0.000295885 0.000149690 -0.000294328 11 6 0.000057017 -0.000030936 0.000027258 12 6 -0.000243569 0.000196933 0.000062323 13 6 -0.000148873 -0.000056772 0.000124864 14 6 -0.000032604 -0.000106079 -0.000247724 15 6 0.000192259 0.000228482 -0.000377167 16 6 -0.000067547 0.000070487 -0.000229951 17 6 -0.000065011 -0.000040953 -0.000050385 18 6 -0.000076275 0.000120711 0.000031165 19 6 0.000255921 0.000025360 0.000069079 20 6 0.000144022 -0.000050792 0.000134304 21 6 -0.000377374 0.000168017 0.000297191 22 6 0.000178864 -0.000011423 -0.000019455 23 6 -0.000676325 -0.000075179 -0.000337496 24 6 0.000220096 -0.000071455 0.000064645 25 6 -0.000163405 0.000496615 -0.000438680 26 6 0.000024419 0.000117859 -0.000199817 27 6 -0.000007030 0.000041704 -0.000256268 28 6 -0.000308135 -0.000071961 0.000032442 29 6 -0.000041541 -0.000111947 0.000406633 30 6 -0.000003474 0.000062543 -0.000241894 31 6 0.000440238 0.000107298 -0.000043210 32 1 -0.000025668 -0.000164398 0.000108371 33 1 0.000062264 -0.000048225 0.000018810 34 1 -0.000057009 -0.000094503 -0.000040919 35 1 -0.000031586 0.000035890 0.000146621 36 1 -0.000016607 -0.000018859 -0.000003807 37 1 0.000003741 -0.000009587 -0.000015866 38 1 0.000041012 0.000008325 -0.000137924 39 1 0.000109492 0.000035947 0.000086928 40 1 -0.000028247 0.000005731 -0.000030954 41 1 -0.000068243 0.000010010 0.000012031 42 1 -0.000040931 -0.000068578 0.000041659 43 1 0.000051237 0.000000227 -0.000039508 44 1 0.000008809 0.000048658 -0.000039836 45 1 -0.000018128 -0.000015786 0.000089643 46 1 -0.000057824 -0.000022735 0.000076937 47 1 0.000075877 0.000025921 -0.000033607 48 1 0.000055466 0.000029335 -0.000049594 ------------------------------------------------------------------- Cartesian Forces: Max 0.000765217 RMS 0.000190826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000636193 RMS 0.000110822 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= -9.00D-06 DEPred=-1.53D-05 R= 5.87D-01 TightC=F SS= 1.41D+00 RLast= 3.63D-02 DXNew= 8.4853D-01 1.0904D-01 Trust test= 5.87D-01 RLast= 3.63D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00234 0.00331 0.00367 0.00440 0.00586 Eigenvalues --- 0.01015 0.01184 0.01323 0.01456 0.01662 Eigenvalues --- 0.01720 0.01745 0.01783 0.01844 0.02019 Eigenvalues --- 0.02114 0.02121 0.02181 0.02188 0.02208 Eigenvalues --- 0.02224 0.02226 0.02229 0.02230 0.02256 Eigenvalues --- 0.02261 0.02277 0.02285 0.02290 0.02314 Eigenvalues --- 0.02319 0.02332 0.02371 0.02436 0.02524 Eigenvalues --- 0.02575 0.02612 0.03547 0.03961 0.04798 Eigenvalues --- 0.05323 0.05477 0.05676 0.05740 0.05845 Eigenvalues --- 0.06017 0.06483 0.07687 0.09267 0.12644 Eigenvalues --- 0.15419 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16014 0.16093 0.16161 0.16811 Eigenvalues --- 0.17205 0.17727 0.18555 0.22025 0.22222 Eigenvalues --- 0.22405 0.22993 0.23433 0.23630 0.23941 Eigenvalues --- 0.24061 0.24454 0.24836 0.24926 0.24972 Eigenvalues --- 0.24999 0.25000 0.25000 0.25130 0.26352 Eigenvalues --- 0.26776 0.27389 0.29062 0.29645 0.29921 Eigenvalues --- 0.30799 0.31452 0.32922 0.33991 0.34704 Eigenvalues --- 0.34950 0.34972 0.35003 0.35281 0.35443 Eigenvalues --- 0.35855 0.35934 0.35955 0.35991 0.36039 Eigenvalues --- 0.36054 0.36144 0.36244 0.36351 0.36468 Eigenvalues --- 0.36711 0.39324 0.41329 0.42134 0.42894 Eigenvalues --- 0.43513 0.43855 0.45022 0.46116 0.46538 Eigenvalues --- 0.47258 0.47523 0.47974 0.48023 0.48102 Eigenvalues --- 0.48382 0.48837 0.49120 0.49587 0.52763 Eigenvalues --- 0.53191 0.53740 0.55582 0.57344 0.60514 Eigenvalues --- 0.61990 0.66313 1.28720 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-1.38299527D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.94353 0.27827 -0.29058 -0.07424 0.14302 Iteration 1 RMS(Cart)= 0.00547609 RMS(Int)= 0.00000722 Iteration 2 RMS(Cart)= 0.00001390 RMS(Int)= 0.00000103 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000103 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29271 0.00018 0.00029 0.00030 0.00059 3.29330 R2 3.23124 0.00026 0.00046 0.00023 0.00069 3.23193 R3 2.55414 0.00026 0.00041 0.00009 0.00050 2.55463 R4 2.53399 -0.00047 -0.00057 -0.00020 -0.00077 2.53322 R5 2.65838 0.00010 -0.00085 0.00067 -0.00018 2.65820 R6 1.83603 0.00001 0.00003 -0.00000 0.00003 1.83606 R7 2.55139 0.00031 -0.00045 0.00075 0.00030 2.55169 R8 2.73162 -0.00022 -0.00014 -0.00030 -0.00043 2.73118 R9 2.52953 0.00005 0.00057 -0.00031 0.00025 2.52979 R10 2.44883 -0.00045 -0.00049 -0.00013 -0.00062 2.44820 R11 2.59989 -0.00009 -0.00050 0.00028 -0.00022 2.59967 R12 2.49502 -0.00008 0.00022 -0.00023 -0.00001 2.49500 R13 2.49733 -0.00018 -0.00089 0.00043 -0.00046 2.49687 R14 2.55539 -0.00007 -0.00046 0.00025 -0.00021 2.55517 R15 2.19153 -0.00031 -0.00020 -0.00000 -0.00020 2.19132 R16 2.93412 0.00030 -0.00045 0.00125 0.00080 2.93492 R17 2.91690 -0.00002 -0.00007 0.00012 0.00004 2.91694 R18 2.88427 -0.00005 -0.00011 0.00003 -0.00008 2.88419 R19 2.88342 0.00014 -0.00025 0.00045 0.00020 2.88362 R20 2.83469 0.00011 -0.00031 0.00044 0.00013 2.83482 R21 2.06009 0.00016 0.00026 0.00009 0.00035 2.06044 R22 2.05678 0.00005 0.00009 0.00001 0.00011 2.05688 R23 2.05139 0.00002 0.00016 -0.00016 -0.00000 2.05139 R24 2.62708 -0.00015 0.00002 -0.00020 -0.00018 2.62690 R25 2.63095 -0.00010 -0.00033 0.00016 -0.00016 2.63079 R26 2.05450 -0.00011 -0.00003 -0.00018 -0.00021 2.05428 R27 2.05738 0.00002 0.00009 -0.00001 0.00008 2.05746 R28 2.05689 0.00001 0.00008 -0.00005 0.00003 2.05692 R29 2.60871 -0.00006 -0.00001 -0.00008 -0.00009 2.60862 R30 2.62341 -0.00001 -0.00003 -0.00004 -0.00007 2.62334 R31 2.04011 0.00002 0.00009 -0.00001 0.00007 2.04019 R32 2.58633 -0.00006 0.00007 -0.00015 -0.00007 2.58626 R33 2.77075 0.00009 -0.00009 0.00024 0.00015 2.77090 R34 2.61359 0.00014 -0.00008 0.00026 0.00019 2.61377 R35 2.03877 -0.00000 -0.00007 0.00005 -0.00002 2.03876 R36 2.61172 -0.00002 -0.00009 0.00009 0.00000 2.61172 R37 2.04006 0.00001 -0.00007 0.00008 0.00001 2.04007 R38 2.03533 0.00007 -0.00000 0.00013 0.00013 2.03546 R39 2.03394 0.00000 -0.00013 0.00011 -0.00002 2.03393 R40 2.64405 -0.00013 -0.00034 0.00005 -0.00029 2.64376 R41 2.64300 0.00003 -0.00057 0.00053 -0.00004 2.64296 R42 2.03527 0.00007 -0.00012 0.00021 0.00009 2.03536 R43 2.61031 -0.00010 0.00011 -0.00021 -0.00010 2.61021 R44 2.04185 0.00009 0.00018 0.00004 0.00021 2.04206 R45 2.61177 -0.00005 0.00023 -0.00026 -0.00003 2.61174 R46 2.04034 0.00001 0.00021 -0.00015 0.00005 2.04039 R47 2.64370 0.00000 -0.00044 0.00035 -0.00010 2.64360 R48 2.04118 0.00005 0.00003 0.00006 0.00009 2.04127 R49 2.64180 -0.00012 -0.00025 0.00003 -0.00022 2.64158 R50 2.04138 0.00006 -0.00002 0.00012 0.00010 2.04149 R51 2.69586 0.00011 0.00043 -0.00016 0.00027 2.69614 A1 1.56056 -0.00001 -0.00046 0.00038 -0.00009 1.56047 A2 1.86341 0.00025 -0.00025 0.00128 0.00103 1.86444 A3 2.09306 -0.00004 -0.00028 0.00025 -0.00002 2.09303 A4 1.91301 -0.00007 -0.00021 -0.00002 -0.00024 1.91277 A5 2.26766 0.00012 0.00039 -0.00008 0.00031 2.26797 A6 1.95206 0.00030 0.00021 0.00052 0.00072 1.95278 A7 1.78952 0.00028 -0.00089 0.00164 0.00074 1.79026 A8 1.78986 0.00064 -0.00117 0.00252 0.00135 1.79121 A9 1.87137 0.00018 -0.00127 0.00228 0.00101 1.87238 A10 1.89621 0.00006 -0.00057 0.00118 0.00061 1.89682 A11 1.92888 -0.00008 0.00013 -0.00051 -0.00038 1.92850 A12 1.92142 -0.00016 0.00088 -0.00138 -0.00050 1.92092 A13 1.91315 -0.00002 0.00027 -0.00089 -0.00062 1.91253 A14 1.93183 0.00002 0.00051 -0.00059 -0.00008 1.93175 A15 1.93966 -0.00001 -0.00092 0.00067 -0.00024 1.93942 A16 1.94846 -0.00005 -0.00052 0.00040 -0.00012 1.94834 A17 1.85348 0.00004 0.00056 -0.00026 0.00030 1.85378 A18 1.92336 0.00009 -0.00053 0.00075 0.00022 1.92359 A19 1.91254 -0.00002 0.00103 -0.00090 0.00014 1.91268 A20 1.88404 -0.00005 0.00050 -0.00079 -0.00029 1.88375 A21 1.92789 0.00011 0.00019 0.00043 0.00062 1.92851 A22 1.90136 -0.00003 0.00023 0.00000 0.00024 1.90160 A23 1.88088 0.00004 0.00015 0.00006 0.00021 1.88110 A24 1.89077 -0.00004 -0.00089 0.00035 -0.00054 1.89023 A25 1.95545 -0.00011 0.00007 -0.00065 -0.00058 1.95487 A26 1.90687 0.00004 0.00027 -0.00020 0.00007 1.90694 A27 2.13751 -0.00001 0.00061 -0.00002 0.00059 2.13810 A28 2.11192 -0.00007 -0.00056 -0.00008 -0.00065 2.11127 A29 2.03375 0.00008 -0.00005 0.00011 0.00006 2.03381 A30 1.91820 -0.00017 -0.00091 -0.00013 -0.00104 1.91716 A31 1.92997 0.00004 -0.00010 0.00028 0.00018 1.93015 A32 1.92149 0.00004 0.00033 -0.00009 0.00024 1.92172 A33 1.90094 0.00007 0.00024 0.00011 0.00035 1.90130 A34 1.89803 0.00004 0.00014 0.00000 0.00015 1.89818 A35 1.89466 -0.00002 0.00031 -0.00016 0.00015 1.89481 A36 1.98752 -0.00014 0.00024 -0.00061 -0.00036 1.98716 A37 2.11640 0.00012 0.00012 0.00033 0.00045 2.11685 A38 2.17926 0.00002 -0.00038 0.00028 -0.00009 2.17917 A39 2.07496 -0.00004 0.00024 -0.00015 0.00009 2.07505 A40 2.04820 0.00009 -0.00019 0.00023 0.00005 2.04825 A41 2.15999 -0.00005 -0.00005 -0.00009 -0.00014 2.15985 A42 2.12918 -0.00001 -0.00001 0.00002 0.00000 2.12919 A43 2.06122 -0.00014 -0.00057 -0.00027 -0.00085 2.06037 A44 2.09276 0.00015 0.00058 0.00026 0.00085 2.09361 A45 2.00069 -0.00006 -0.00016 -0.00004 -0.00020 2.00048 A46 2.07561 -0.00013 -0.00070 0.00021 -0.00048 2.07513 A47 2.20687 0.00019 0.00086 -0.00017 0.00069 2.20756 A48 2.04335 0.00008 0.00022 0.00011 0.00032 2.04367 A49 2.11334 0.00000 0.00012 -0.00003 0.00009 2.11343 A50 2.12649 -0.00008 -0.00033 -0.00008 -0.00041 2.12608 A51 2.06654 0.00003 0.00027 -0.00006 0.00020 2.06674 A52 2.12186 0.00005 0.00019 0.00011 0.00029 2.12215 A53 2.09479 -0.00008 -0.00045 -0.00004 -0.00050 2.09429 A54 1.92689 -0.00032 0.00088 -0.00152 -0.00063 1.92626 A55 2.14089 0.00015 -0.00008 0.00026 0.00019 2.14107 A56 2.21538 0.00017 -0.00080 0.00125 0.00045 2.21583 A57 1.92393 -0.00010 0.00018 -0.00025 -0.00007 1.92386 A58 2.10760 0.00011 0.00008 0.00029 0.00037 2.10797 A59 2.25165 -0.00001 -0.00026 -0.00005 -0.00030 2.25134 A60 2.06700 0.00004 0.00010 0.00006 0.00017 2.06716 A61 2.08263 0.00008 0.00027 0.00002 0.00029 2.08291 A62 2.13356 -0.00013 -0.00037 -0.00008 -0.00045 2.13311 A63 2.12360 0.00013 0.00078 -0.00032 0.00046 2.12406 A64 2.08447 -0.00013 -0.00065 0.00017 -0.00048 2.08399 A65 2.07511 0.00000 -0.00012 0.00015 0.00002 2.07514 A66 2.00528 -0.00052 0.00139 -0.00262 -0.00122 2.00406 A67 2.12248 0.00025 -0.00052 0.00113 0.00061 2.12308 A68 2.15542 0.00028 -0.00087 0.00148 0.00062 2.15603 A69 2.10838 -0.00000 0.00014 -0.00015 -0.00002 2.10836 A70 2.09925 -0.00001 -0.00026 0.00012 -0.00013 2.09912 A71 2.07552 0.00002 0.00012 0.00003 0.00015 2.07567 A72 2.10916 -0.00007 -0.00028 -0.00002 -0.00029 2.10886 A73 2.07401 -0.00006 -0.00065 0.00015 -0.00050 2.07351 A74 2.10002 0.00014 0.00093 -0.00014 0.00079 2.10081 A75 2.08990 0.00009 0.00034 -0.00003 0.00031 2.09021 A76 2.09949 0.00003 0.00047 -0.00015 0.00031 2.09980 A77 2.09378 -0.00012 -0.00081 0.00018 -0.00063 2.09316 A78 2.08914 0.00013 0.00072 -0.00018 0.00053 2.08967 A79 2.10081 -0.00001 0.00007 0.00001 0.00008 2.10090 A80 2.09323 -0.00012 -0.00079 0.00017 -0.00062 2.09261 A81 2.09467 -0.00014 -0.00079 0.00024 -0.00056 2.09412 A82 2.09403 0.00001 0.00020 -0.00005 0.00015 2.09418 A83 2.09448 0.00013 0.00059 -0.00019 0.00041 2.09489 A84 3.14045 0.00013 0.00358 -0.00443 -0.00085 3.13960 A85 3.14169 0.00001 -0.00031 0.00075 0.00044 3.14213 D1 0.00450 0.00003 -0.00026 0.00083 0.00057 0.00507 D2 -3.13317 0.00004 0.00155 0.00003 0.00158 -3.13159 D3 -0.00479 -0.00001 0.00003 0.00001 0.00004 -0.00475 D4 3.13366 -0.00001 -0.00016 -0.00004 -0.00019 3.13347 D5 -2.88846 0.00000 0.00325 -0.00297 0.00028 -2.88819 D6 -0.81233 -0.00006 0.00327 -0.00270 0.00057 -0.81175 D7 1.31039 -0.00004 0.00361 -0.00298 0.00063 1.31102 D8 3.02307 0.00004 -0.00034 0.00064 0.00030 3.02337 D9 0.01457 0.00002 0.00031 -0.00037 -0.00006 0.01451 D10 -1.01423 -0.00000 0.00202 -0.00234 -0.00032 -1.01455 D11 1.06061 -0.00001 0.00118 -0.00165 -0.00047 1.06014 D12 3.12759 0.00004 0.00172 -0.00185 -0.00013 3.12746 D13 1.96363 0.00000 0.00114 -0.00108 0.00006 1.96369 D14 -2.24472 -0.00000 0.00030 -0.00039 -0.00008 -2.24480 D15 -0.17773 0.00005 0.00084 -0.00058 0.00025 -0.17748 D16 -0.02096 -0.00002 -0.00024 0.00026 0.00001 -0.02094 D17 3.12790 -0.00002 -0.00089 0.00007 -0.00082 3.12708 D18 -3.01202 -0.00002 0.00058 -0.00093 -0.00035 -3.01236 D19 0.13684 -0.00003 -0.00007 -0.00111 -0.00118 0.13566 D20 -0.00283 -0.00005 0.00042 -0.00142 -0.00101 -0.00384 D21 3.13467 -0.00005 -0.00147 -0.00059 -0.00206 3.13261 D22 -0.00102 0.00004 -0.00040 0.00146 0.00106 0.00004 D23 -3.13721 0.00003 -0.00015 0.00105 0.00090 -3.13631 D24 -0.00390 -0.00000 -0.00032 0.00042 0.00010 -0.00380 D25 3.13251 -0.00002 -0.00023 -0.00004 -0.00027 3.13225 D26 0.01712 0.00002 0.00003 0.00003 0.00006 0.01718 D27 -3.13212 0.00002 0.00071 0.00022 0.00093 -3.13119 D28 -0.00810 -0.00001 0.00019 -0.00030 -0.00011 -0.00820 D29 3.13878 0.00000 0.00009 0.00018 0.00027 3.13905 D30 -0.92443 0.00002 0.00372 -0.00172 0.00200 -0.92243 D31 1.23067 0.00009 0.00199 0.00004 0.00203 1.23270 D32 -3.00323 0.00003 0.00265 -0.00085 0.00179 -3.00144 D33 -2.98424 -0.00007 0.00466 -0.00369 0.00096 -2.98327 D34 -0.82913 -0.00000 0.00293 -0.00194 0.00099 -0.82814 D35 1.22015 -0.00006 0.00358 -0.00283 0.00075 1.22090 D36 1.16997 0.00002 0.00328 -0.00149 0.00180 1.17176 D37 -2.95811 0.00009 0.00155 0.00027 0.00182 -2.95629 D38 -0.90883 0.00003 0.00221 -0.00062 0.00158 -0.90725 D39 1.29077 -0.00012 -0.00105 -0.00300 -0.00405 1.28671 D40 -0.79049 -0.00012 -0.00090 -0.00347 -0.00437 -0.79487 D41 -2.89525 -0.00007 -0.00069 -0.00306 -0.00375 -2.89900 D42 -2.94801 0.00004 -0.00242 -0.00035 -0.00276 -2.95077 D43 1.25392 0.00004 -0.00226 -0.00082 -0.00308 1.25083 D44 -0.85084 0.00009 -0.00205 -0.00040 -0.00246 -0.85329 D45 -0.83014 -0.00008 -0.00116 -0.00277 -0.00393 -0.83407 D46 -2.91140 -0.00008 -0.00100 -0.00324 -0.00425 -2.91565 D47 1.26703 -0.00003 -0.00079 -0.00283 -0.00362 1.26341 D48 -3.04144 0.00008 0.00194 0.00540 0.00734 -3.03410 D49 0.09904 0.00008 0.00232 0.00539 0.00772 0.10675 D50 1.18284 -0.00008 0.00325 0.00346 0.00671 1.18955 D51 -1.95987 -0.00008 0.00363 0.00346 0.00709 -1.95279 D52 -0.93990 0.00012 0.00164 0.00616 0.00780 -0.93210 D53 2.20057 0.00012 0.00202 0.00616 0.00818 2.20875 D54 1.12657 -0.00001 -0.00130 0.00194 0.00064 1.12721 D55 -0.97272 -0.00000 -0.00095 0.00171 0.00076 -0.97196 D56 -3.06631 -0.00003 -0.00148 0.00180 0.00031 -3.06600 D57 -1.04282 0.00001 0.00040 0.00041 0.00081 -1.04202 D58 3.14108 0.00001 0.00075 0.00018 0.00093 -3.14118 D59 1.04749 -0.00002 0.00021 0.00027 0.00048 1.04797 D60 -3.11356 0.00003 -0.00053 0.00147 0.00094 -3.11261 D61 1.07034 0.00003 -0.00018 0.00125 0.00107 1.07141 D62 -1.02325 -0.00000 -0.00072 0.00133 0.00062 -1.02263 D63 1.86677 -0.00007 -0.00068 -0.00266 -0.00334 1.86343 D64 -1.27045 -0.00007 0.00134 -0.00355 -0.00221 -1.27266 D65 -2.25211 -0.00006 -0.00262 -0.00096 -0.00358 -2.25569 D66 0.89386 -0.00006 -0.00060 -0.00185 -0.00245 0.89141 D67 -0.16400 -0.00007 -0.00137 -0.00209 -0.00346 -0.16746 D68 2.98196 -0.00007 0.00065 -0.00299 -0.00233 2.97963 D69 0.00552 0.00002 0.00010 0.00069 0.00079 0.00631 D70 3.13806 0.00001 0.00022 0.00033 0.00055 3.13861 D71 -3.13500 0.00002 -0.00026 0.00070 0.00043 -3.13457 D72 -0.00246 0.00001 -0.00014 0.00034 0.00019 -0.00227 D73 -3.13962 -0.00002 -0.00013 -0.00063 -0.00076 -3.14038 D74 0.00892 -0.00002 0.00030 -0.00122 -0.00093 0.00799 D75 0.00091 -0.00002 0.00023 -0.00063 -0.00040 0.00051 D76 -3.13373 -0.00002 0.00065 -0.00123 -0.00057 -3.13430 D77 3.13503 -0.00001 0.00002 -0.00017 -0.00015 3.13488 D78 -0.00374 -0.00000 0.00018 -0.00014 0.00004 -0.00370 D79 0.00236 0.00000 -0.00010 0.00019 0.00009 0.00245 D80 -3.13641 0.00001 0.00006 0.00022 0.00028 -3.13613 D81 0.00059 0.00001 -0.00006 0.00039 0.00033 0.00093 D82 -3.14001 -0.00001 -0.00007 -0.00016 -0.00023 -3.14024 D83 3.13511 0.00001 -0.00050 0.00100 0.00049 3.13561 D84 -0.00549 -0.00000 -0.00051 0.00044 -0.00007 -0.00555 D85 0.00437 -0.00002 0.00020 -0.00081 -0.00061 0.00375 D86 -3.13375 -0.00002 0.00040 -0.00076 -0.00036 -3.13410 D87 3.14009 -0.00000 -0.00009 -0.00036 -0.00045 3.13964 D88 0.00197 -0.00000 0.00012 -0.00031 -0.00019 0.00178 D89 -3.02406 -0.00006 -0.00017 -0.00159 -0.00176 -3.02583 D90 0.11631 -0.00004 -0.00025 -0.00081 -0.00106 0.11525 D91 0.12363 -0.00007 0.00012 -0.00206 -0.00194 0.12169 D92 -3.01918 -0.00005 0.00004 -0.00127 -0.00123 -3.02042 D93 -3.14151 0.00001 -0.00020 0.00034 0.00014 -3.14137 D94 -0.00069 -0.00001 0.00029 -0.00046 -0.00017 -0.00086 D95 -0.00276 0.00000 -0.00036 0.00031 -0.00005 -0.00281 D96 3.13806 -0.00001 0.00012 -0.00049 -0.00036 3.13770 D97 3.14010 -0.00001 0.00028 -0.00063 -0.00034 3.13975 D98 -0.00072 0.00000 -0.00021 0.00018 -0.00003 -0.00075 D99 -0.00247 0.00000 0.00029 -0.00008 0.00021 -0.00226 D100 3.13990 0.00002 -0.00020 0.00072 0.00052 3.14042 D101 -3.13820 0.00001 0.00000 0.00055 0.00055 -3.13765 D102 0.01192 0.00000 0.00029 0.00020 0.00049 0.01240 D103 0.00461 -0.00001 0.00008 -0.00023 -0.00015 0.00446 D104 -3.12847 -0.00001 0.00037 -0.00058 -0.00021 -3.12868 D105 3.13940 -0.00001 -0.00007 -0.00052 -0.00059 3.13882 D106 -0.00038 -0.00001 -0.00014 -0.00032 -0.00046 -0.00084 D107 -0.00337 0.00001 -0.00015 0.00025 0.00010 -0.00328 D108 3.14003 0.00001 -0.00022 0.00044 0.00023 3.14025 D109 -0.00290 0.00000 0.00004 0.00009 0.00013 -0.00277 D110 -3.13983 -0.00000 0.00012 -0.00018 -0.00006 -3.13989 D111 3.13028 0.00001 -0.00025 0.00045 0.00019 3.13047 D112 -0.00664 0.00000 -0.00017 0.00017 0.00000 -0.00664 D113 0.00046 -0.00000 0.00010 -0.00013 -0.00003 0.00043 D114 -3.14007 0.00000 -0.00003 0.00009 0.00007 -3.14000 D115 3.14022 -0.00001 0.00017 -0.00033 -0.00017 3.14005 D116 -0.00031 -0.00000 0.00004 -0.00011 -0.00006 -0.00037 D117 -0.00009 -0.00000 -0.00009 0.00002 -0.00006 -0.00015 D118 -3.13944 -0.00001 0.00005 -0.00029 -0.00025 -3.13969 D119 3.13685 0.00001 -0.00017 0.00030 0.00013 3.13698 D120 -0.00250 0.00000 -0.00003 -0.00002 -0.00005 -0.00256 D121 0.00130 -0.00000 0.00002 -0.00000 0.00001 0.00131 D122 3.14066 0.00001 -0.00011 0.00031 0.00020 3.14085 D123 -3.14135 -0.00000 0.00014 -0.00023 -0.00009 -3.14144 D124 -0.00200 0.00000 0.00001 0.00009 0.00010 -0.00190 Item Value Threshold Converged? Maximum Force 0.000636 0.000002 NO RMS Force 0.000111 0.000001 NO Maximum Displacement 0.025624 0.000006 NO RMS Displacement 0.005476 0.000004 NO Predicted change in Energy=-6.231438D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747863 -1.592107 2.602163 2 9 0 -3.556887 -0.923727 1.740777 3 9 0 -6.928586 -0.947703 -1.495668 4 8 0 -0.780799 0.298615 -1.220376 5 7 0 -2.170427 1.988160 0.795143 6 7 0 1.559975 -1.045733 0.239167 7 7 0 -1.958014 2.722394 -0.317999 8 7 0 -3.781060 3.462829 0.776864 9 7 0 8.647328 0.815594 -1.734196 10 6 0 -1.501329 -0.192398 -0.116551 11 6 0 -0.867112 -1.553552 0.279838 12 6 0 -1.368275 0.812678 1.047389 13 6 0 -2.967903 -0.399419 -0.484977 14 6 0 -0.783583 -2.491650 -0.920790 15 6 0 0.490348 -1.373632 0.892459 16 6 0 -3.930032 -0.758143 0.452035 17 6 0 -3.407573 -0.233627 -1.795432 18 6 0 2.654683 -0.943307 1.065993 19 6 0 -5.263043 -0.948623 0.148132 20 6 0 -4.736373 -0.415042 -2.153917 21 6 0 -3.265595 2.432533 1.423850 22 6 0 2.399091 -1.203050 2.385175 23 6 0 -5.640321 -0.769824 -1.170500 24 6 0 3.948958 -0.572249 0.485311 25 6 0 -2.949031 3.594001 -0.280871 26 6 0 5.124991 -0.583610 1.242984 27 6 0 4.015562 -0.197028 -0.860361 28 6 0 6.333716 -0.226057 0.678158 29 6 0 5.219375 0.161428 -1.436958 30 6 0 6.386941 0.149368 -0.668408 31 6 0 7.633241 0.517358 -1.257381 32 1 0 -1.522304 -1.985825 1.036608 33 1 0 -0.323588 1.107852 1.126377 34 1 0 -1.692372 0.386622 1.991769 35 1 0 -0.108149 -2.078481 -1.665655 36 1 0 -1.765912 -2.626263 -1.370575 37 1 0 -0.408524 -3.464980 -0.609767 38 1 0 -1.019056 1.235528 -1.317508 39 1 0 -2.679385 0.038282 -2.544688 40 1 0 -5.974870 -1.222179 0.911294 41 1 0 -5.070014 -0.285951 -3.172480 42 1 0 -3.636074 1.986798 2.331733 43 1 0 3.075142 -1.184261 3.222456 44 1 0 -3.066964 4.348232 -1.040672 45 1 0 5.101040 -0.881308 2.281501 46 1 0 3.107220 -0.189999 -1.444039 47 1 0 7.237175 -0.239171 1.270109 48 1 0 5.262102 0.451443 -2.476734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440675 0.000000 3 F 8.725558 4.673704 0.000000 4 O 4.530281 4.239011 6.278884 0.000000 5 N 4.959844 3.360890 6.042117 2.974549 0.000000 6 N 2.557694 5.334041 8.664579 3.068674 4.840404 7 N 5.870608 4.482093 6.289921 2.841623 1.350298 8 N 7.028174 4.496805 5.875722 4.796121 2.183832 9 N 9.327517 12.807948 15.677219 9.456260 11.171225 10 C 3.795979 2.865279 5.650449 1.406659 2.456361 11 C 2.828926 3.125046 6.345152 2.385082 3.808923 12 C 3.560668 2.878526 6.362636 2.398363 1.445280 13 C 4.975928 2.361309 4.124212 2.410702 2.824041 14 C 3.945339 4.151329 6.362022 2.806303 4.993641 15 C 1.742737 4.159588 7.805457 2.979312 4.288454 16 C 5.215482 1.351855 3.580616 3.719054 3.279651 17 C 6.200964 3.606009 3.605177 2.741151 3.630143 18 C 2.533125 6.248146 9.919737 4.309570 5.652304 19 C 6.524365 2.334118 2.340110 4.849632 4.313652 20 C 7.354089 4.101047 2.350068 4.126423 4.588727 21 C 5.804653 3.383752 5.776425 4.209483 1.338706 22 C 1.710264 5.997245 10.106023 5.036536 5.795905 23 C 7.464452 3.583283 1.340523 4.975842 4.848752 24 C 3.970917 7.618231 11.062831 5.102782 6.640675 25 C 6.991039 4.986623 6.159518 4.055054 2.083928 26 C 4.692940 8.702786 12.366144 6.459476 7.748399 27 C 4.961167 8.039652 10.988245 4.835324 6.766255 28 C 6.063798 9.971957 13.458639 7.382144 8.788452 29 C 6.275652 9.396720 12.198630 6.005649 7.932742 30 C 6.747487 10.287635 13.386232 7.190511 8.874215 31 C 8.170333 11.674101 14.637281 8.416964 10.123636 32 H 2.785613 2.400715 6.059538 3.295827 4.033723 33 H 3.258179 3.867689 7.397731 2.524115 2.072552 34 H 3.200421 2.292691 6.431220 3.340148 2.055572 35 H 4.379907 4.983074 6.915629 2.510242 5.181320 36 H 4.813647 3.973252 5.430140 3.089971 5.113400 37 H 3.893762 4.679232 7.045049 3.830937 5.900407 38 H 5.146003 4.522839 6.302443 0.971600 2.520992 39 H 6.394863 4.478916 4.486460 2.329421 3.900709 40 H 6.941976 2.573666 2.603532 5.816804 4.979313 41 H 8.300618 5.180387 2.589190 4.748662 5.414907 42 H 5.665739 2.970969 5.839600 4.860044 2.123495 43 H 2.442812 6.800519 11.063057 6.066792 6.593337 44 H 7.944229 5.980806 6.570090 4.653841 3.121527 45 H 4.422466 8.674900 12.608859 6.946323 7.957219 46 H 4.889194 7.422381 10.064502 3.924980 6.132851 47 H 6.761359 10.825984 14.450617 8.413064 9.679337 48 H 7.095748 9.871832 12.309873 6.174014 8.264936 6 7 8 9 10 6 N 0.000000 7 N 5.185119 0.000000 8 N 7.010199 2.251769 0.000000 9 N 7.588759 10.868061 12.952918 0.000000 10 C 3.197858 2.957222 4.399551 10.326086 0.000000 11 C 2.479976 4.453223 5.822560 10.009683 1.553092 12 C 3.561118 2.420557 3.594164 10.394687 1.543579 13 C 4.630743 3.285343 4.143721 11.745228 1.526248 14 C 2.988049 5.378559 6.879150 10.027042 2.539393 15 C 1.295534 4.923121 6.453653 8.844678 2.525904 16 C 5.501654 4.073813 4.236072 12.862590 2.557725 17 C 5.429147 3.608614 4.518848 12.100630 2.540493 18 C 1.375689 6.052254 7.804897 6.844456 4.385740 19 C 6.824316 4.961539 4.696007 14.147581 3.846092 20 C 6.765250 4.575301 4.953785 13.446712 3.829614 21 C 6.065306 2.197232 1.321289 12.430023 3.517916 22 C 2.309592 6.457602 7.908941 7.751426 4.742713 23 C 7.342176 5.146041 5.016416 14.386390 4.309929 24 C 2.447860 6.811189 8.724679 5.378382 5.496559 25 C 6.490663 1.320300 1.352139 12.012794 4.057051 26 C 3.732365 7.970903 9.793297 4.819567 6.775655 27 C 2.821201 6.670891 8.767119 4.821021 5.566809 28 C 4.863454 8.856550 10.766908 3.501040 7.875318 29 C 4.202124 7.702306 9.839110 3.502448 6.858318 30 C 5.054856 8.739652 10.791482 2.586331 7.914933 31 C 6.447284 9.886191 11.962449 1.159599 9.232855 32 H 3.319658 4.918550 5.904004 10.906269 2.132274 33 H 2.995477 2.713728 4.197878 9.420490 2.150022 34 H 3.962451 3.295668 3.911733 10.998919 2.194716 35 H 2.734511 5.318513 7.082534 9.221645 2.810335 36 H 4.018814 5.454627 6.763827 10.973339 2.750687 37 H 3.232403 6.385112 7.828875 10.079489 3.485294 38 H 3.778729 2.022729 4.120185 9.684470 1.927137 39 H 5.186242 3.561317 4.896317 11.382246 2.708668 40 H 7.566821 5.762461 5.174956 14.998660 4.704199 41 H 7.494889 5.184858 5.595719 13.836457 4.699252 42 H 6.369772 3.221501 2.148791 12.991745 3.911537 43 H 3.348871 7.288994 8.636195 7.721209 5.751247 44 H 7.220901 2.096515 2.144133 12.255004 4.891067 45 H 4.091126 8.341122 10.001358 5.619738 7.058082 46 H 2.441195 5.950344 8.107031 5.638102 4.795931 47 H 5.826147 9.790018 11.633984 3.482371 8.847964 48 H 4.829431 7.870669 10.071401 3.484784 7.192287 11 12 13 14 15 11 C 0.000000 12 C 2.537586 0.000000 13 C 2.516006 2.525101 0.000000 14 C 1.525946 3.890266 3.055915 0.000000 15 C 1.500124 2.873749 3.847846 2.482083 0.000000 16 C 3.169197 3.063417 1.390096 3.845755 4.484703 17 C 3.535942 3.651728 1.392152 3.570572 4.870129 18 C 3.659710 4.389535 5.857883 4.262200 2.213513 19 C 4.439313 4.368073 2.443383 4.856860 5.816887 20 C 4.710685 4.806219 2.431685 4.632219 6.125187 21 C 4.790653 2.522990 3.428147 5.992103 5.373674 22 C 3.901714 4.477262 6.139073 4.766477 2.429115 23 C 5.049875 5.066924 2.783696 5.158967 6.496575 24 C 4.919320 5.523307 6.986723 5.296996 3.573509 25 C 5.580867 3.463931 3.998677 6.491056 6.154950 26 C 6.146034 6.644575 8.277361 6.575240 4.714543 27 C 5.194297 5.800407 6.996475 5.319844 4.109003 28 C 7.332996 7.780487 9.375663 7.638422 5.958842 29 C 6.552394 7.070590 8.261497 6.583370 5.490564 30 C 7.511351 7.970403 9.372722 7.645593 6.286943 31 C 8.883001 9.296583 10.668708 8.944850 7.695360 32 H 1.090338 2.802759 2.630904 2.152434 2.108632 33 H 2.845192 1.088456 3.443941 4.166401 2.622017 34 H 2.715886 1.085549 2.894670 4.194442 3.011851 35 H 2.153258 4.160207 3.520148 1.087081 2.720103 36 H 2.163889 4.222674 2.681026 1.088760 3.432364 37 H 2.157605 4.686752 3.995454 1.088474 2.727341 38 H 3.217696 2.427652 2.676595 3.755621 3.737642 39 H 3.714326 3.901502 2.125379 3.554106 4.884126 40 H 5.157300 5.037845 3.415898 5.649562 6.467020 41 H 5.584775 5.719891 3.413858 5.320593 6.973121 42 H 4.940799 2.858497 3.751578 6.226724 5.512835 43 H 4.933228 5.335038 7.132981 5.810809 3.485098 44 H 6.435383 4.443612 4.781088 7.211947 7.009365 45 H 6.330672 6.800343 8.543621 6.890330 4.840486 46 H 4.541624 5.219447 6.153924 4.550795 3.702462 47 H 8.269686 8.672356 10.356139 8.614305 6.851955 48 H 7.013270 7.517435 8.510232 6.901671 6.119804 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.615868 6.741094 0.000000 19 C 1.380420 2.780545 7.970752 0.000000 20 C 2.749344 1.388212 8.079269 2.421058 0.000000 21 C 3.400928 4.182385 6.824518 4.129100 4.803362 22 C 6.632704 7.220429 1.368589 7.986075 8.493477 23 C 2.357508 2.379750 8.592968 1.383148 1.382064 24 C 7.881253 7.709410 1.466296 9.225851 9.078833 25 C 4.521136 4.141846 7.335040 5.116065 4.772349 26 C 9.091177 9.064166 2.502624 10.451947 10.431388 27 C 8.072776 7.481887 2.473816 9.363465 8.849700 28 C 10.280018 10.050443 3.768308 11.631331 11.428177 29 C 9.387521 8.643425 3.750047 10.659541 9.998163 30 C 10.417241 9.866579 4.258150 11.730067 11.236254 31 C 11.758328 11.079397 5.684861 13.055218 12.437061 32 H 2.765155 3.826863 4.305222 3.982249 4.793437 33 H 4.116201 4.455053 3.616767 5.439142 5.705454 34 H 2.947608 4.203512 4.639252 4.234569 5.205317 35 H 4.564504 3.782397 4.047686 5.580263 4.942255 36 H 3.390457 2.932620 5.320796 4.165438 3.785070 37 H 4.566773 4.565275 4.306999 5.520220 5.515142 38 H 3.947124 2.844616 4.891294 4.992999 4.152397 39 H 3.343466 1.079620 6.515583 3.860124 2.142290 40 H 2.146535 3.859354 8.635444 1.078864 3.403067 41 H 3.828791 2.159332 8.835594 3.391587 1.079561 42 H 3.339816 4.692119 7.054164 4.003977 5.205819 43 H 7.545149 8.252787 2.210243 8.890013 9.514034 44 H 5.389631 4.656083 8.073145 5.855996 5.168658 45 H 9.215334 9.457133 2.732392 10.581589 10.801159 46 H 7.310322 6.524409 2.659421 8.554053 7.878865 47 H 11.209152 11.077375 4.640765 12.570506 12.454747 48 H 9.722968 8.723345 4.614637 10.937495 10.041140 21 22 23 24 25 21 C 0.000000 22 C 6.799285 0.000000 23 C 4.756582 8.801287 0.000000 24 C 7.871426 2.531696 9.733192 0.000000 25 C 2.086934 7.663021 5.203600 8.094870 0.000000 26 C 8.918058 3.019742 11.034107 1.399018 9.217613 27 C 8.071398 3.762786 9.677829 1.398592 7.950677 28 C 9.988540 4.398829 12.128099 2.417459 10.083748 29 C 9.237795 4.942116 10.902808 2.418131 8.935432 30 C 10.137152 5.201573 12.072781 2.792053 9.958718 31 C 11.386023 6.604873 13.336110 4.218786 11.063624 32 H 4.765596 4.220037 4.827840 5.677750 5.908109 33 H 3.240166 3.786531 6.088428 4.635554 3.879978 34 H 2.642596 4.407027 5.188798 5.917217 4.126907 35 H 6.313775 4.843744 5.706372 4.832754 6.493480 36 H 5.970702 5.786056 4.300865 6.350042 6.424866 37 H 6.861422 4.687079 5.911851 5.343663 7.509431 38 H 3.740963 5.598236 5.039755 5.585641 3.218977 39 H 4.671764 7.185775 3.362822 7.313588 4.223827 40 H 4.578188 8.502700 2.156482 9.954207 5.811415 41 H 5.636695 9.355006 2.137126 9.736697 5.283370 42 H 1.077119 6.826507 4.886881 8.215273 3.143378 43 H 7.518053 1.076307 9.768783 2.937699 8.449600 44 H 3.127815 8.510635 5.730055 8.704190 1.077066 45 H 9.039784 2.723012 11.282977 2.156180 9.560219 46 H 7.464264 4.023754 8.771003 2.139399 7.235315 47 H 10.838350 5.057617 13.117472 3.396942 10.993523 48 H 9.584409 5.879825 11.048102 3.397941 9.062019 26 27 28 29 30 26 C 0.000000 27 C 2.409219 0.000000 28 C 1.381263 2.782394 0.000000 29 C 2.783178 1.382071 2.421904 0.000000 30 C 2.404827 2.404220 1.398934 1.397865 0.000000 31 C 3.708810 3.708850 2.446986 2.446565 1.426733 32 H 6.796715 6.120968 8.058680 7.495296 8.367933 33 H 5.706282 4.947532 6.804404 6.179875 7.012215 34 H 6.926649 6.407480 8.155920 7.718752 8.509297 35 H 6.170946 4.603625 7.100884 5.783771 6.938588 36 H 7.647723 6.291816 8.692656 7.521294 8.640960 37 H 6.508054 5.505892 7.589939 6.745986 7.697097 38 H 6.900341 5.254387 7.757717 6.331349 7.513313 39 H 8.697212 6.907579 9.575625 7.977007 9.259105 40 H 11.123161 10.197963 12.351029 11.521275 12.537583 41 H 11.114093 9.375581 12.036448 10.444315 11.735489 42 H 9.195033 8.573569 10.345422 9.795610 10.622515 43 H 2.912211 4.304464 4.243809 5.302712 5.280663 44 H 9.830884 8.417486 10.594870 9.292458 10.351104 45 H 1.080610 3.393788 2.125925 3.863709 3.379024 46 H 3.383256 1.079729 3.862032 2.141203 3.387232 47 H 2.140256 3.862572 1.080193 3.400031 2.152141 48 H 3.863475 2.141737 3.400104 1.080309 2.150943 31 32 33 34 35 31 C 0.000000 32 H 9.764851 0.000000 33 H 8.327191 3.319008 0.000000 34 H 9.876291 2.563155 1.772750 0.000000 35 H 8.175217 3.051335 4.242001 4.686497 0.000000 36 H 9.911571 2.502806 4.717911 4.515335 1.770682 37 H 8.997133 2.477692 4.892055 4.821939 1.768475 38 H 8.682259 4.021471 2.544121 3.482142 3.454506 39 H 10.403697 4.273350 4.491156 4.655640 3.444508 40 H 13.889198 4.519314 6.116559 4.700581 6.464699 41 H 12.871892 5.761271 6.553734 6.207278 5.486692 42 H 11.917988 4.682638 3.632903 2.540495 6.704614 43 H 6.613676 5.153344 4.604204 5.168312 5.901407 44 H 11.367363 6.842612 4.766789 5.174896 7.102663 45 H 4.570777 6.829232 5.892170 6.916794 6.644465 46 H 4.584763 5.550774 4.479051 5.930713 3.735516 47 H 2.667848 8.934976 7.681164 8.980491 8.121303 48 H 2.667108 8.019477 6.679313 8.266585 5.991490 36 37 38 39 40 36 H 0.000000 37 H 1.767704 0.000000 38 H 3.933705 4.792538 0.000000 39 H 3.051684 4.601475 2.386642 0.000000 40 H 4.989360 6.190961 5.963889 4.938907 0.000000 41 H 4.431819 6.197033 4.708087 2.492862 4.286316 42 H 6.203621 6.985083 4.553037 5.337738 4.217244 43 H 6.827233 5.658935 6.574885 8.238273 9.340537 44 H 7.102475 8.264337 3.736240 4.581261 6.579937 45 H 7.971045 6.737216 7.408741 9.201780 11.165547 46 H 5.448688 4.876676 4.367413 5.894772 9.439140 47 H 9.681271 8.508612 8.777007 10.628632 13.253422 48 H 7.751699 7.140023 6.435180 7.952517 11.855349 41 42 43 44 45 41 H 0.000000 42 H 6.125188 0.000000 43 H 10.394505 7.475923 0.000000 44 H 5.480189 4.156124 9.300978 0.000000 45 H 11.556414 9.195962 2.254204 10.251888 0.000000 46 H 8.358462 8.029129 4.771347 7.673252 4.281691 47 H 13.084560 11.149418 4.693333 11.513438 2.449148 48 H 10.381736 10.230161 6.319738 9.307018 4.943984 46 47 48 46 H 0.000000 47 H 4.942220 0.000000 48 H 2.474151 4.291468 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2895059 0.0623231 0.0603679 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.3296935169 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2898696580 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125083.chk" B after Tr= -0.000288 0.000751 0.000522 Rot= 1.000000 -0.000038 -0.000029 0.000036 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= 40605123. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3278. Iteration 1 A*A^-1 deviation from orthogonality is 4.90D-15 for 1330 228. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3278. Iteration 1 A^-1*A deviation from orthogonality is 1.58D-15 for 2784 2557. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55926176 A.U. after 8 cycles NFock= 8 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 -0.000044971 0.000007297 0.000105733 2 9 0.000047536 -0.000136929 0.000045980 3 9 0.000175955 0.000024842 0.000053345 4 8 -0.000002391 0.000003681 0.000054130 5 7 0.000083887 -0.000159238 -0.000040381 6 7 -0.000135384 -0.000092883 0.000157592 7 7 -0.000083191 -0.000001302 -0.000018857 8 7 0.000222750 -0.000176535 0.000041336 9 7 -0.000105211 0.000012965 -0.000045675 10 6 0.000073331 0.000205780 -0.000139306 11 6 0.000027062 -0.000030339 0.000027459 12 6 0.000042090 0.000086439 0.000040692 13 6 -0.000099515 0.000018609 0.000125133 14 6 -0.000031065 -0.000043988 -0.000126269 15 6 0.000074519 0.000107273 -0.000165914 16 6 -0.000051651 0.000033566 -0.000099096 17 6 -0.000056859 -0.000050856 -0.000091861 18 6 -0.000028089 0.000017916 0.000035544 19 6 0.000141340 0.000016313 0.000066654 20 6 0.000065006 -0.000018415 0.000041744 21 6 -0.000185256 0.000085873 0.000101593 22 6 0.000063289 -0.000007134 -0.000035980 23 6 -0.000280192 -0.000028281 -0.000156700 24 6 0.000085644 -0.000045396 0.000058171 25 6 -0.000031243 0.000118457 -0.000055847 26 6 0.000040764 0.000052983 -0.000034634 27 6 0.000023898 0.000026480 -0.000202709 28 6 -0.000087363 -0.000045511 0.000084517 29 6 -0.000060064 -0.000037566 0.000125844 30 6 -0.000038545 0.000065199 -0.000204782 31 6 0.000145007 -0.000032175 0.000144707 32 1 -0.000090610 -0.000052565 0.000065580 33 1 0.000012363 0.000018764 0.000020824 34 1 0.000021209 -0.000006066 -0.000058321 35 1 -0.000006189 0.000003073 0.000039370 36 1 0.000024690 -0.000005986 0.000013769 37 1 -0.000002101 0.000011683 -0.000008993 38 1 -0.000005727 0.000008345 -0.000014349 39 1 0.000033292 0.000028417 0.000048144 40 1 -0.000019808 -0.000000613 -0.000004623 41 1 -0.000027724 0.000008395 -0.000008016 42 1 -0.000011739 -0.000008278 -0.000000024 43 1 0.000025504 -0.000015879 -0.000004852 44 1 0.000008446 0.000000928 -0.000006399 45 1 0.000004729 0.000011379 0.000024321 46 1 0.000015194 0.000001971 0.000028464 47 1 0.000021609 0.000004835 0.000004455 48 1 0.000005774 0.000014475 -0.000031514 ------------------------------------------------------------------- Cartesian Forces: Max 0.000280192 RMS 0.000078864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000195538 RMS 0.000046212 Search for a local minimum. Step number 6 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -6.27D-06 DEPred=-6.23D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.43D-02 DXNew= 8.4853D-01 7.2955D-02 Trust test= 1.01D+00 RLast= 2.43D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00219 0.00344 0.00386 0.00430 0.00890 Eigenvalues --- 0.01025 0.01171 0.01319 0.01510 0.01645 Eigenvalues --- 0.01723 0.01744 0.01790 0.01840 0.02020 Eigenvalues --- 0.02114 0.02121 0.02182 0.02189 0.02211 Eigenvalues --- 0.02221 0.02224 0.02228 0.02239 0.02256 Eigenvalues --- 0.02261 0.02281 0.02286 0.02313 0.02319 Eigenvalues --- 0.02328 0.02334 0.02405 0.02520 0.02563 Eigenvalues --- 0.02604 0.02629 0.03751 0.03964 0.04829 Eigenvalues --- 0.05321 0.05469 0.05605 0.05727 0.05746 Eigenvalues --- 0.06065 0.06687 0.07779 0.09211 0.12655 Eigenvalues --- 0.14712 0.15864 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16009 0.16038 0.16155 0.16794 Eigenvalues --- 0.17215 0.18540 0.19228 0.21839 0.22170 Eigenvalues --- 0.22389 0.22407 0.23269 0.23647 0.23907 Eigenvalues --- 0.24030 0.24369 0.24586 0.24888 0.24946 Eigenvalues --- 0.24992 0.25000 0.25000 0.25192 0.26531 Eigenvalues --- 0.26734 0.27395 0.29021 0.29494 0.29932 Eigenvalues --- 0.30168 0.31209 0.32638 0.33282 0.34666 Eigenvalues --- 0.34938 0.34973 0.35062 0.35216 0.35510 Eigenvalues --- 0.35812 0.35927 0.35937 0.36009 0.36036 Eigenvalues --- 0.36068 0.36144 0.36247 0.36350 0.36431 Eigenvalues --- 0.36502 0.39527 0.41368 0.42149 0.42885 Eigenvalues --- 0.43424 0.43907 0.45350 0.45980 0.46598 Eigenvalues --- 0.47299 0.47479 0.47846 0.47992 0.48150 Eigenvalues --- 0.48403 0.48816 0.49320 0.50227 0.52193 Eigenvalues --- 0.53113 0.53457 0.55785 0.56773 0.60210 Eigenvalues --- 0.62008 0.65611 1.28274 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-1.58410237D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.12755 0.74525 -0.48683 -0.32082 -0.13856 RFO-DIIS coefs: 0.07341 Iteration 1 RMS(Cart)= 0.01534892 RMS(Int)= 0.00004950 Iteration 2 RMS(Cart)= 0.00009078 RMS(Int)= 0.00000072 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29330 0.00011 -0.00106 0.00082 -0.00023 3.29306 R2 3.23193 0.00009 -0.00013 0.00050 0.00037 3.23230 R3 2.55463 0.00007 -0.00038 0.00037 -0.00002 2.55462 R4 2.53322 -0.00019 0.00050 -0.00063 -0.00013 2.53309 R5 2.65820 -0.00003 -0.00032 0.00041 0.00009 2.65829 R6 1.83606 0.00001 0.00023 -0.00006 0.00017 1.83623 R7 2.55169 0.00006 -0.00048 0.00072 0.00024 2.55193 R8 2.73118 -0.00011 0.00103 -0.00075 0.00028 2.73147 R9 2.52979 0.00008 -0.00004 -0.00002 -0.00006 2.52973 R10 2.44820 -0.00018 0.00025 -0.00046 -0.00020 2.44800 R11 2.59967 -0.00001 -0.00060 0.00027 -0.00033 2.59935 R12 2.49500 -0.00003 0.00024 -0.00023 0.00001 2.49501 R13 2.49687 -0.00012 -0.00022 0.00009 -0.00013 2.49674 R14 2.55517 -0.00001 -0.00060 0.00026 -0.00034 2.55483 R15 2.19132 -0.00007 -0.00014 -0.00004 -0.00018 2.19114 R16 2.93492 0.00007 -0.00155 0.00153 -0.00002 2.93490 R17 2.91694 -0.00002 0.00016 -0.00002 0.00014 2.91709 R18 2.88419 0.00008 -0.00043 0.00026 -0.00017 2.88402 R19 2.88362 0.00008 -0.00058 0.00063 0.00005 2.88367 R20 2.83482 0.00003 -0.00036 0.00045 0.00009 2.83491 R21 2.06044 0.00012 -0.00013 0.00037 0.00024 2.06068 R22 2.05688 0.00002 0.00002 0.00006 0.00008 2.05696 R23 2.05139 -0.00006 0.00037 -0.00028 0.00009 2.05148 R24 2.62690 -0.00005 0.00059 -0.00041 0.00018 2.62708 R25 2.63079 0.00004 -0.00085 0.00035 -0.00050 2.63029 R26 2.05428 -0.00003 -0.00003 -0.00020 -0.00023 2.05406 R27 2.05746 -0.00003 0.00019 -0.00009 0.00010 2.05756 R28 2.05692 -0.00001 0.00012 -0.00007 0.00004 2.05696 R29 2.60862 -0.00004 0.00021 -0.00019 0.00003 2.60864 R30 2.62334 -0.00001 0.00033 -0.00015 0.00019 2.62353 R31 2.04019 -0.00000 0.00011 -0.00003 0.00008 2.04027 R32 2.58626 -0.00003 0.00032 -0.00023 0.00009 2.58635 R33 2.77090 0.00006 -0.00025 0.00034 0.00009 2.77099 R34 2.61377 0.00009 -0.00038 0.00042 0.00003 2.61380 R35 2.03876 0.00001 -0.00013 0.00008 -0.00005 2.03871 R36 2.61172 -0.00000 -0.00044 0.00019 -0.00025 2.61147 R37 2.04007 0.00002 -0.00019 0.00013 -0.00005 2.04002 R38 2.03546 0.00000 -0.00002 0.00012 0.00010 2.03556 R39 2.03393 0.00001 -0.00022 0.00014 -0.00008 2.03385 R40 2.64376 -0.00001 -0.00015 -0.00001 -0.00016 2.64360 R41 2.64296 0.00011 -0.00105 0.00074 -0.00031 2.64265 R42 2.03536 0.00001 -0.00013 0.00019 0.00007 2.03542 R43 2.61021 -0.00008 0.00024 -0.00030 -0.00006 2.61014 R44 2.04206 0.00002 0.00009 0.00008 0.00017 2.04223 R45 2.61174 -0.00007 0.00053 -0.00039 0.00014 2.61187 R46 2.04039 -0.00003 0.00030 -0.00021 0.00009 2.04048 R47 2.64360 0.00007 -0.00066 0.00045 -0.00021 2.64340 R48 2.04127 0.00002 -0.00006 0.00011 0.00005 2.04132 R49 2.64158 -0.00002 -0.00027 0.00002 -0.00025 2.64133 R50 2.04149 0.00003 -0.00016 0.00019 0.00004 2.04152 R51 2.69614 -0.00001 0.00050 -0.00019 0.00031 2.69645 A1 1.56047 -0.00001 -0.00017 0.00025 0.00008 1.56055 A2 1.86444 0.00002 -0.00043 0.00119 0.00076 1.86520 A3 2.09303 0.00001 0.00054 -0.00004 0.00050 2.09354 A4 1.91277 -0.00001 -0.00030 0.00005 -0.00026 1.91252 A5 2.26797 0.00000 -0.00033 0.00015 -0.00018 2.26780 A6 1.95278 0.00010 -0.00041 0.00079 0.00037 1.95315 A7 1.79026 0.00003 -0.00102 0.00154 0.00052 1.79078 A8 1.79121 0.00016 -0.00190 0.00269 0.00079 1.79200 A9 1.87238 0.00012 -0.00330 0.00306 -0.00024 1.87214 A10 1.89682 -0.00006 -0.00072 0.00099 0.00028 1.89709 A11 1.92850 -0.00000 0.00036 -0.00028 0.00008 1.92858 A12 1.92092 -0.00007 0.00277 -0.00218 0.00059 1.92151 A13 1.91253 -0.00011 0.00184 -0.00170 0.00013 1.91267 A14 1.93175 0.00012 -0.00101 0.00019 -0.00082 1.93094 A15 1.93942 0.00004 -0.00154 0.00095 -0.00059 1.93883 A16 1.94834 -0.00004 -0.00006 0.00011 0.00005 1.94839 A17 1.85378 -0.00003 0.00167 -0.00086 0.00081 1.85459 A18 1.92359 0.00001 -0.00046 0.00077 0.00031 1.92390 A19 1.91268 -0.00001 0.00025 -0.00051 -0.00026 1.91242 A20 1.88375 0.00001 0.00027 -0.00059 -0.00032 1.88343 A21 1.92851 -0.00001 0.00022 0.00029 0.00051 1.92902 A22 1.90160 0.00000 0.00040 -0.00003 0.00037 1.90196 A23 1.88110 0.00001 -0.00109 0.00046 -0.00063 1.88047 A24 1.89023 0.00001 0.00022 0.00005 0.00027 1.89050 A25 1.95487 -0.00001 -0.00010 -0.00055 -0.00065 1.95422 A26 1.90694 -0.00000 0.00037 -0.00021 0.00016 1.90710 A27 2.13810 0.00005 -0.00018 0.00026 0.00008 2.13817 A28 2.11127 -0.00005 -0.00002 -0.00027 -0.00029 2.11098 A29 2.03381 0.00000 0.00020 0.00001 0.00022 2.03403 A30 1.91716 -0.00004 0.00002 -0.00048 -0.00046 1.91670 A31 1.93015 0.00001 -0.00047 0.00041 -0.00006 1.93008 A32 1.92172 0.00000 0.00027 -0.00008 0.00019 1.92192 A33 1.90130 0.00002 -0.00008 0.00026 0.00019 1.90148 A34 1.89818 0.00001 -0.00003 0.00004 0.00001 1.89818 A35 1.89481 -0.00000 0.00029 -0.00015 0.00014 1.89495 A36 1.98716 -0.00004 0.00057 -0.00073 -0.00017 1.98699 A37 2.11685 0.00008 -0.00052 0.00064 0.00012 2.11697 A38 2.17917 -0.00004 -0.00006 0.00010 0.00004 2.17921 A39 2.07505 -0.00000 0.00049 -0.00022 0.00027 2.07532 A40 2.04825 0.00001 -0.00015 0.00024 0.00008 2.04833 A41 2.15985 -0.00001 -0.00034 -0.00001 -0.00035 2.15950 A42 2.12919 0.00002 -0.00005 0.00005 -0.00000 2.12919 A43 2.06037 -0.00007 0.00060 -0.00076 -0.00016 2.06021 A44 2.09361 0.00005 -0.00055 0.00071 0.00016 2.09377 A45 2.00048 -0.00002 0.00003 -0.00012 -0.00009 2.00039 A46 2.07513 -0.00002 -0.00042 0.00008 -0.00034 2.07479 A47 2.20756 0.00004 0.00039 0.00004 0.00043 2.20800 A48 2.04367 0.00004 -0.00003 0.00024 0.00021 2.04388 A49 2.11343 -0.00000 -0.00001 0.00002 0.00001 2.11344 A50 2.12608 -0.00004 0.00004 -0.00026 -0.00023 2.12586 A51 2.06674 0.00000 -0.00001 0.00003 0.00002 2.06676 A52 2.12215 0.00002 -0.00015 0.00025 0.00010 2.12225 A53 2.09429 -0.00002 0.00016 -0.00028 -0.00012 2.09417 A54 1.92626 -0.00009 0.00138 -0.00167 -0.00029 1.92596 A55 2.14107 0.00005 0.00060 0.00015 0.00075 2.14183 A56 2.21583 0.00004 -0.00198 0.00152 -0.00046 2.21537 A57 1.92386 -0.00003 -0.00002 -0.00018 -0.00020 1.92366 A58 2.10797 0.00003 -0.00024 0.00041 0.00017 2.10814 A59 2.25134 -0.00000 0.00026 -0.00023 0.00003 2.25138 A60 2.06716 0.00001 -0.00022 0.00017 -0.00005 2.06711 A61 2.08291 0.00004 -0.00001 0.00016 0.00015 2.08306 A62 2.13311 -0.00005 0.00023 -0.00033 -0.00010 2.13301 A63 2.12406 0.00000 0.00076 -0.00029 0.00047 2.12453 A64 2.08399 -0.00001 -0.00030 0.00002 -0.00028 2.08371 A65 2.07514 0.00001 -0.00046 0.00026 -0.00020 2.07494 A66 2.00406 -0.00010 0.00186 -0.00262 -0.00076 2.00330 A67 2.12308 0.00003 -0.00074 0.00110 0.00036 2.12344 A68 2.15603 0.00006 -0.00111 0.00152 0.00040 2.15644 A69 2.10836 -0.00001 0.00033 -0.00021 0.00011 2.10848 A70 2.09912 0.00001 -0.00019 0.00013 -0.00006 2.09906 A71 2.07567 -0.00000 -0.00014 0.00008 -0.00005 2.07562 A72 2.10886 -0.00003 0.00005 -0.00016 -0.00011 2.10875 A73 2.07351 -0.00000 -0.00032 0.00003 -0.00029 2.07322 A74 2.10081 0.00003 0.00027 0.00013 0.00040 2.10121 A75 2.09021 0.00001 0.00031 -0.00000 0.00030 2.09052 A76 2.09980 0.00000 0.00028 -0.00008 0.00020 2.10000 A77 2.09316 -0.00001 -0.00058 0.00008 -0.00050 2.09266 A78 2.08967 0.00002 0.00057 -0.00009 0.00048 2.09015 A79 2.10090 -0.00000 -0.00004 0.00003 -0.00001 2.10089 A80 2.09261 -0.00001 -0.00053 0.00006 -0.00047 2.09215 A81 2.09412 -0.00001 -0.00079 0.00021 -0.00059 2.09353 A82 2.09418 -0.00005 0.00054 -0.00026 0.00028 2.09446 A83 2.09489 0.00005 0.00026 0.00005 0.00031 2.09519 A84 3.13960 0.00020 -0.00455 0.00529 0.00075 3.14035 A85 3.14213 -0.00002 0.00020 -0.00014 0.00007 3.14220 D1 0.00507 0.00001 -0.00046 0.00096 0.00050 0.00557 D2 -3.13159 0.00000 0.00129 0.00010 0.00138 -3.13021 D3 -0.00475 -0.00000 0.00001 -0.00013 -0.00012 -0.00487 D4 3.13347 0.00001 0.00007 0.00009 0.00016 3.13363 D5 -2.88819 -0.00001 0.00153 -0.00236 -0.00084 -2.88903 D6 -0.81175 -0.00006 0.00258 -0.00270 -0.00012 -0.81187 D7 1.31102 0.00005 0.00109 -0.00200 -0.00090 1.31012 D8 3.02337 0.00003 -0.00118 0.00164 0.00046 3.02383 D9 0.01451 0.00002 -0.00049 0.00046 -0.00002 0.01448 D10 -1.01455 0.00000 0.00662 -0.00277 0.00385 -1.01071 D11 1.06014 0.00001 0.00727 -0.00256 0.00471 1.06485 D12 3.12746 0.00002 0.00731 -0.00257 0.00474 3.13221 D13 1.96369 0.00002 0.00580 -0.00134 0.00445 1.96815 D14 -2.24480 0.00003 0.00644 -0.00113 0.00532 -2.23948 D15 -0.17748 0.00003 0.00649 -0.00114 0.00535 -0.17213 D16 -0.02094 -0.00003 0.00065 -0.00068 -0.00003 -0.02097 D17 3.12708 -0.00000 0.00114 -0.00062 0.00052 3.12760 D18 -3.01236 -0.00004 0.00134 -0.00198 -0.00064 -3.01301 D19 0.13566 -0.00002 0.00183 -0.00193 -0.00009 0.13557 D20 -0.00384 -0.00001 0.00077 -0.00150 -0.00073 -0.00457 D21 3.13261 -0.00000 -0.00105 -0.00060 -0.00165 3.13096 D22 0.00004 0.00000 -0.00078 0.00142 0.00064 0.00068 D23 -3.13631 -0.00000 -0.00193 0.00138 -0.00055 -3.13686 D24 -0.00380 -0.00001 0.00016 -0.00008 0.00008 -0.00373 D25 3.13225 -0.00001 0.00014 -0.00029 -0.00015 3.13210 D26 0.01718 0.00002 -0.00052 0.00060 0.00008 0.01727 D27 -3.13119 -0.00000 -0.00103 0.00054 -0.00049 -3.13168 D28 -0.00820 -0.00000 0.00023 -0.00033 -0.00010 -0.00830 D29 3.13905 -0.00001 0.00024 -0.00012 0.00013 3.13918 D30 -0.92243 -0.00002 -0.00252 0.00072 -0.00180 -0.92423 D31 1.23270 -0.00000 -0.00428 0.00249 -0.00179 1.23091 D32 -3.00144 -0.00002 -0.00299 0.00133 -0.00166 -3.00310 D33 -2.98327 0.00002 -0.00127 -0.00105 -0.00232 -2.98560 D34 -0.82814 0.00004 -0.00303 0.00072 -0.00231 -0.83045 D35 1.22090 0.00002 -0.00174 -0.00044 -0.00218 1.21873 D36 1.17176 -0.00002 -0.00300 0.00123 -0.00177 1.16999 D37 -2.95629 0.00000 -0.00476 0.00300 -0.00176 -2.95805 D38 -0.90725 -0.00001 -0.00347 0.00184 -0.00163 -0.90887 D39 1.28671 0.00001 0.00426 -0.00216 0.00210 1.28881 D40 -0.79487 0.00000 0.00351 -0.00232 0.00119 -0.79368 D41 -2.89900 0.00000 0.00296 -0.00175 0.00121 -2.89778 D42 -2.95077 0.00007 0.00144 0.00087 0.00231 -2.94846 D43 1.25083 0.00007 0.00069 0.00071 0.00140 1.25223 D44 -0.85329 0.00007 0.00014 0.00129 0.00143 -0.85187 D45 -0.83407 -0.00003 0.00492 -0.00259 0.00233 -0.83173 D46 -2.91565 -0.00004 0.00417 -0.00275 0.00142 -2.91423 D47 1.26341 -0.00003 0.00362 -0.00217 0.00145 1.26485 D48 -3.03410 -0.00007 -0.00027 -0.00448 -0.00474 -3.03884 D49 0.10675 -0.00003 -0.00286 -0.00224 -0.00509 0.10166 D50 1.18955 -0.00015 0.00244 -0.00701 -0.00458 1.18497 D51 -1.95279 -0.00011 -0.00016 -0.00477 -0.00493 -1.95772 D52 -0.93210 -0.00006 -0.00159 -0.00329 -0.00488 -0.93697 D53 2.20875 -0.00002 -0.00418 -0.00105 -0.00523 2.20352 D54 1.12721 0.00001 -0.00354 0.00243 -0.00111 1.12609 D55 -0.97196 0.00000 -0.00316 0.00215 -0.00101 -0.97297 D56 -3.06600 -0.00000 -0.00339 0.00212 -0.00127 -3.06727 D57 -1.04202 0.00002 -0.00205 0.00106 -0.00099 -1.04300 D58 -3.14118 0.00001 -0.00166 0.00078 -0.00089 3.14112 D59 1.04797 0.00001 -0.00190 0.00075 -0.00115 1.04682 D60 -3.11261 -0.00001 -0.00226 0.00163 -0.00063 -3.11324 D61 1.07141 -0.00001 -0.00187 0.00135 -0.00052 1.07089 D62 -1.02263 -0.00002 -0.00211 0.00133 -0.00078 -1.02342 D63 1.86343 -0.00007 -0.00908 -0.00287 -0.01195 1.85147 D64 -1.27266 -0.00007 -0.00713 -0.00384 -0.01097 -1.28363 D65 -2.25569 -0.00003 -0.01144 -0.00101 -0.01245 -2.26813 D66 0.89141 -0.00004 -0.00949 -0.00197 -0.01146 0.87995 D67 -0.16746 -0.00002 -0.01124 -0.00154 -0.01278 -0.18024 D68 2.97963 -0.00003 -0.00929 -0.00250 -0.01179 2.96784 D69 0.00631 -0.00006 -0.00158 0.00007 -0.00152 0.00480 D70 3.13861 0.00001 -0.00189 0.00139 -0.00050 3.13811 D71 -3.13457 -0.00010 0.00090 -0.00208 -0.00118 -3.13575 D72 -0.00227 -0.00003 0.00059 -0.00076 -0.00016 -0.00243 D73 -3.14038 -0.00001 0.00242 -0.00173 0.00069 -3.13969 D74 0.00799 -0.00003 0.00396 -0.00315 0.00081 0.00881 D75 0.00051 0.00003 -0.00002 0.00038 0.00036 0.00087 D76 -3.13430 0.00000 0.00152 -0.00104 0.00048 -3.13382 D77 3.13488 0.00008 -0.00119 0.00197 0.00078 3.13566 D78 -0.00370 0.00006 -0.00083 0.00155 0.00072 -0.00298 D79 0.00245 0.00001 -0.00089 0.00066 -0.00022 0.00222 D80 -3.13613 -0.00001 -0.00053 0.00025 -0.00028 -3.13641 D81 0.00093 -0.00001 -0.00021 0.00005 -0.00016 0.00076 D82 -3.14024 -0.00002 0.00017 -0.00065 -0.00049 -3.14072 D83 3.13561 0.00001 -0.00177 0.00149 -0.00029 3.13532 D84 -0.00555 0.00001 -0.00140 0.00079 -0.00061 -0.00617 D85 0.00375 0.00000 0.00042 -0.00067 -0.00026 0.00350 D86 -3.13410 -0.00001 0.00035 -0.00092 -0.00057 -3.13468 D87 3.13964 0.00001 0.00167 -0.00063 0.00104 3.14068 D88 0.00178 -0.00001 0.00160 -0.00087 0.00072 0.00251 D89 -3.02583 -0.00005 -0.00463 -0.00228 -0.00691 -3.03273 D90 0.11525 -0.00005 -0.00563 -0.00112 -0.00675 0.10850 D91 0.12169 -0.00006 -0.00593 -0.00233 -0.00825 0.11344 D92 -3.02042 -0.00005 -0.00693 -0.00117 -0.00810 -3.02852 D93 -3.14137 -0.00000 -0.00002 0.00022 0.00020 -3.14117 D94 -0.00086 0.00001 0.00063 -0.00018 0.00044 -0.00042 D95 -0.00281 0.00002 -0.00038 0.00064 0.00026 -0.00255 D96 3.13770 0.00003 0.00026 0.00024 0.00050 3.13820 D97 3.13975 0.00000 0.00054 -0.00056 -0.00002 3.13973 D98 -0.00075 -0.00001 -0.00011 -0.00015 -0.00026 -0.00101 D99 -0.00226 0.00001 0.00017 0.00013 0.00030 -0.00196 D100 3.14042 -0.00000 -0.00048 0.00054 0.00006 3.14048 D101 -3.13765 0.00000 -0.00121 0.00090 -0.00031 -3.13795 D102 0.01240 -0.00001 -0.00115 0.00049 -0.00067 0.01174 D103 0.00446 -0.00001 -0.00021 -0.00025 -0.00046 0.00400 D104 -3.12868 -0.00001 -0.00015 -0.00067 -0.00082 -3.12950 D105 3.13882 -0.00000 0.00109 -0.00087 0.00023 3.13904 D106 -0.00084 -0.00000 0.00061 -0.00056 0.00005 -0.00079 D107 -0.00328 0.00000 0.00012 0.00026 0.00038 -0.00290 D108 3.14025 0.00001 -0.00037 0.00057 0.00020 3.14045 D109 -0.00277 0.00000 0.00012 0.00012 0.00025 -0.00253 D110 -3.13989 -0.00000 0.00017 -0.00021 -0.00004 -3.13993 D111 3.13047 0.00001 0.00007 0.00053 0.00060 3.13108 D112 -0.00664 0.00001 0.00012 0.00020 0.00031 -0.00633 D113 0.00043 -0.00000 0.00006 -0.00014 -0.00008 0.00035 D114 -3.14000 -0.00000 -0.00028 0.00013 -0.00015 -3.14015 D115 3.14005 -0.00000 0.00055 -0.00045 0.00010 3.14015 D116 -0.00037 -0.00000 0.00021 -0.00018 0.00003 -0.00034 D117 -0.00015 0.00000 0.00005 0.00000 0.00006 -0.00009 D118 -3.13969 -0.00000 0.00035 -0.00038 -0.00003 -3.13972 D119 3.13698 0.00001 0.00001 0.00034 0.00035 3.13733 D120 -0.00256 0.00000 0.00031 -0.00005 0.00026 -0.00230 D121 0.00131 -0.00000 -0.00014 0.00000 -0.00014 0.00118 D122 3.14085 0.00000 -0.00044 0.00039 -0.00005 3.14080 D123 -3.14144 -0.00000 0.00019 -0.00026 -0.00007 -3.14151 D124 -0.00190 0.00000 -0.00011 0.00012 0.00002 -0.00188 Item Value Threshold Converged? Maximum Force 0.000196 0.000002 NO RMS Force 0.000046 0.000001 NO Maximum Displacement 0.086073 0.000006 NO RMS Displacement 0.015347 0.000004 NO Predicted change in Energy=-6.072292D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746798 -1.570254 2.604612 2 9 0 -3.556782 -0.942250 1.734518 3 9 0 -6.923957 -0.951224 -1.506697 4 8 0 -0.780088 0.308911 -1.215354 5 7 0 -2.182485 1.987719 0.803487 6 7 0 1.564093 -1.045139 0.238941 7 7 0 -1.976112 2.724557 -0.309225 8 7 0 -3.798491 3.456108 0.791271 9 7 0 8.656193 0.785741 -1.744072 10 6 0 -1.501536 -0.187267 -0.114381 11 6 0 -0.864070 -1.547708 0.279196 12 6 0 -1.374813 0.815176 1.052634 13 6 0 -2.966713 -0.397304 -0.486267 14 6 0 -0.778119 -2.482289 -0.924033 15 6 0 0.492748 -1.365838 0.892778 16 6 0 -3.928786 -0.766758 0.446766 17 6 0 -3.404935 -0.223078 -1.795831 18 6 0 2.657289 -0.936464 1.066679 19 6 0 -5.260648 -0.959534 0.139226 20 6 0 -4.732694 -0.406179 -2.157677 21 6 0 -3.277673 2.426979 1.435680 22 6 0 2.399055 -1.184723 2.387609 23 6 0 -5.636792 -0.771543 -1.178468 24 6 0 3.953018 -0.572819 0.484425 25 6 0 -2.970295 3.592399 -0.268590 26 6 0 5.126860 -0.570524 1.245414 27 6 0 4.023111 -0.218587 -0.866579 28 6 0 6.336764 -0.220545 0.678456 29 6 0 5.228334 0.132189 -1.445123 30 6 0 6.393826 0.133667 -0.673575 31 6 0 7.641543 0.493828 -1.264781 32 1 0 -1.518084 -1.984139 1.034779 33 1 0 -0.331585 1.114866 1.134438 34 1 0 -1.698765 0.384443 1.994993 35 1 0 -0.104414 -2.064565 -1.667748 36 1 0 -1.760298 -2.618760 -1.373716 37 1 0 -0.399592 -3.455274 -0.616063 38 1 0 -1.020937 1.245366 -1.311395 39 1 0 -2.676385 0.056805 -2.541855 40 1 0 -5.972662 -1.241797 0.898998 41 1 0 -5.065449 -0.270075 -3.175587 42 1 0 -3.644392 1.979374 2.344232 43 1 0 3.073626 -1.159760 3.225870 44 1 0 -3.093162 4.347348 -1.026945 45 1 0 5.100242 -0.851286 2.288667 46 1 0 3.116283 -0.221928 -1.452726 47 1 0 7.238636 -0.222943 1.273011 48 1 0 5.273892 0.405895 -2.489210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435341 0.000000 3 F 8.725053 4.673695 0.000000 4 O 4.522696 4.239949 6.278530 0.000000 5 N 4.948124 3.367525 6.037871 2.976715 0.000000 6 N 2.557365 5.335793 8.666202 3.073046 4.853225 7 N 5.860895 4.485630 6.279050 2.843746 1.350426 8 N 7.015139 4.504851 5.871437 4.800223 2.183526 9 N 9.328467 12.815744 15.678471 9.463103 11.198739 10 C 3.789536 2.865739 5.650206 1.406706 2.456978 11 C 2.828951 3.120134 6.345663 2.384904 3.809508 12 C 3.549668 2.883487 6.361081 2.398701 1.445430 13 C 4.971872 2.361574 4.124061 2.410733 2.822555 14 C 3.950762 4.142533 6.360423 2.806363 4.993751 15 C 1.742614 4.157721 7.806209 2.978106 4.290827 16 C 5.211813 1.351847 3.580656 3.719409 3.280848 17 C 6.198038 3.606054 3.605179 2.740398 3.624701 18 C 2.533160 6.249857 9.920825 4.309780 5.660701 19 C 6.522309 2.334184 2.340028 4.849665 4.313077 20 C 7.352503 4.101137 2.349996 4.125824 4.582882 21 C 5.791428 3.393951 5.776264 4.213326 1.338675 22 C 1.710461 5.996442 10.106369 5.031822 5.793475 23 C 7.463234 3.583444 1.340452 4.975572 4.844988 24 C 3.971135 7.622093 11.064192 5.105780 6.656017 25 C 6.980334 4.991939 6.148892 4.058899 2.084464 26 C 4.693806 8.705345 12.366941 6.459166 7.756703 27 C 4.960887 8.046376 10.990214 4.844649 6.794582 28 C 6.064611 9.975889 13.459402 7.383524 8.801685 29 C 6.275574 9.404403 12.200646 6.015411 7.963636 30 C 6.748243 10.294227 13.387846 7.196477 8.897884 31 C 8.171300 11.681635 14.639006 8.423806 10.149925 32 H 2.786641 2.394046 6.062135 3.296333 4.033681 33 H 3.245642 3.872172 7.396194 2.524329 2.072977 34 H 3.189554 2.297866 6.430278 3.340060 2.055278 35 H 4.384286 4.975324 6.911702 2.508901 5.181351 36 H 4.817883 3.962216 5.427866 3.091464 5.112544 37 H 3.903878 4.669943 7.044915 3.830537 5.900848 38 H 5.136898 4.527003 6.301492 0.971690 2.524482 39 H 6.391528 4.478903 4.486595 2.327897 3.894057 40 H 6.940328 2.573772 2.603222 5.817044 4.980396 41 H 8.299602 5.180447 2.589056 4.747848 5.407601 42 H 5.652451 2.985852 5.845819 4.864702 2.123943 43 H 2.443070 6.799540 11.063107 6.060740 6.587964 44 H 7.934198 5.985020 6.555915 4.657765 3.122124 45 H 4.423710 8.675218 12.609367 6.942802 7.956370 46 H 4.888193 7.430153 10.066836 3.939523 6.168467 47 H 6.762571 10.829193 14.451166 8.412774 9.688395 48 H 7.095546 9.881203 12.312377 6.187309 8.303107 6 7 8 9 10 6 N 0.000000 7 N 5.200399 0.000000 8 N 7.023076 2.251071 0.000000 9 N 7.588303 10.902463 12.987608 0.000000 10 C 3.202945 2.956672 4.401180 10.333542 0.000000 11 C 2.479953 4.453665 5.823334 10.008696 1.553083 12 C 3.572119 2.421148 3.594029 10.413621 1.543656 13 C 4.633985 3.280039 4.144000 11.750473 1.526159 14 C 2.983935 5.378144 6.879642 10.017921 2.538897 15 C 1.295426 4.926603 6.455710 8.844439 2.525978 16 C 5.503854 4.071086 4.238898 12.868245 2.557780 17 C 5.432063 3.597233 4.514907 12.103354 2.539977 18 C 1.375514 6.063382 7.813299 6.844937 4.387713 19 C 6.826006 4.955988 4.696910 14.151723 3.845990 20 C 6.767686 4.562568 4.948362 13.448198 3.829278 21 C 6.077045 2.197113 1.321220 12.458797 3.520175 22 C 2.309420 6.457359 7.905390 7.752760 4.740198 23 C 7.344158 5.136037 5.013207 14.388692 4.309757 24 C 2.447511 6.830605 8.741413 5.378823 5.500852 25 C 6.505769 1.320303 1.351958 12.051124 4.057945 26 C 3.732500 7.982899 9.802137 4.820029 6.777282 27 C 2.819953 6.705478 8.799393 4.821215 5.575707 28 C 4.863282 8.874291 10.782109 3.501572 7.878365 29 C 4.201052 7.740458 9.875903 3.502387 6.867611 30 C 5.054562 8.769341 10.819784 2.586400 7.921644 31 C 6.447092 9.919099 11.994867 1.159503 9.240303 32 H 3.318869 4.918125 5.903883 10.904593 2.132977 33 H 3.010171 2.716568 4.197453 9.443214 2.150321 34 H 3.971608 3.295827 3.910616 11.016660 2.194358 35 H 2.731045 5.318321 7.083135 9.212942 2.808763 36 H 4.016033 5.452592 6.763536 10.964994 2.750462 37 H 3.224258 6.385130 7.829450 10.063094 3.485087 38 H 3.785807 2.026008 4.125941 9.697696 1.927760 39 H 5.189293 3.548510 4.891228 11.383986 2.707854 40 H 7.568159 5.758835 5.177735 15.003337 4.704247 41 H 7.497370 5.169899 5.587985 13.836453 4.698864 42 H 6.380301 3.221691 2.148529 13.017042 3.915474 43 H 3.348667 7.285923 8.628992 7.723364 5.747619 44 H 7.236809 2.096752 2.144226 12.298237 4.891705 45 H 4.091858 8.343290 9.999164 5.620287 7.056843 46 H 2.438997 5.993485 8.147243 5.638341 4.807974 47 H 5.826298 9.803204 11.644125 3.482772 8.849674 48 H 4.828138 7.917770 10.117978 3.484175 7.204032 11 12 13 14 15 11 C 0.000000 12 C 2.538166 0.000000 13 C 2.516043 2.524376 0.000000 14 C 1.525972 3.890570 3.054300 0.000000 15 C 1.500172 2.875788 3.848077 2.482413 0.000000 16 C 3.167089 3.064698 1.390191 3.840422 4.484171 17 C 3.537849 3.648714 1.391887 3.572706 4.870981 18 C 3.659743 4.396167 5.859329 4.260815 2.213558 19 C 4.437954 4.368481 2.443252 4.852047 5.816742 20 C 4.712504 4.803454 2.431538 4.633657 6.126294 21 C 4.791771 2.522996 3.430328 5.993073 5.375525 22 C 3.901941 4.474800 6.137643 4.769181 2.429265 23 C 5.050357 5.065566 2.783616 5.157334 6.497270 24 C 4.919030 5.534905 6.989687 5.292777 3.573387 25 C 5.581842 3.464703 3.995639 6.491308 6.158373 26 C 6.146519 6.650494 8.278566 6.574962 4.715068 27 C 5.192678 5.821480 7.002444 5.308433 4.107917 28 C 7.332992 7.789809 9.377766 7.635772 5.959039 29 C 6.550780 7.092729 8.267924 6.571493 5.489594 30 C 7.510782 7.987240 9.377458 7.638244 6.286867 31 C 8.882408 9.314953 10.674048 8.936672 7.695368 32 H 1.090464 2.803035 2.632519 2.152359 2.108532 33 H 2.846801 1.088499 3.443435 4.168479 2.625227 34 H 2.715490 1.085595 2.894041 4.193621 3.013485 35 H 2.152861 4.160204 3.516875 1.086961 2.720499 36 H 2.163908 4.222285 2.679154 1.088813 3.432642 37 H 2.157785 4.687467 3.994763 1.088497 2.727383 38 H 3.218051 2.428770 2.676798 3.755586 3.737380 39 H 3.717161 3.897380 2.125076 3.559180 4.885082 40 H 5.155139 5.039342 3.415825 5.643185 6.466603 41 H 5.587438 5.716329 3.413696 5.323963 6.974658 42 H 4.943164 2.859121 3.757602 6.229247 5.514806 43 H 4.933440 5.330284 7.130708 5.814354 3.485213 44 H 6.436345 4.444503 4.777033 7.212070 7.013172 45 H 6.332139 6.799353 8.542958 6.894689 4.841721 46 H 4.538772 5.246174 6.161788 4.533775 3.700385 47 H 8.270218 8.678580 10.357345 8.613942 6.852575 48 H 7.011078 7.544365 8.518479 6.886090 6.118514 16 17 18 19 20 16 C 0.000000 17 C 2.366273 0.000000 18 C 6.617362 6.741917 0.000000 19 C 1.380434 2.780375 7.972103 0.000000 20 C 2.749438 1.388310 8.080194 2.420889 0.000000 21 C 3.406149 4.181107 6.831741 4.132972 4.801675 22 C 6.631979 7.218880 1.368638 7.986049 8.492797 23 C 2.357688 2.379735 8.594165 1.383165 1.381931 24 C 7.884280 7.711119 1.466346 9.228236 9.080202 25 C 4.520254 4.132704 7.345969 5.111960 4.760602 26 C 9.092913 9.064293 2.502926 10.453482 10.431627 27 C 8.078245 7.485947 2.473521 9.367435 8.852472 28 C 10.282682 10.051009 3.768526 11.633436 11.428517 29 C 9.393626 8.647690 3.749859 10.663994 10.000983 30 C 10.422200 9.869268 4.258565 11.733819 11.238036 31 C 11.763970 11.082447 5.685440 13.059480 12.439012 32 H 2.763921 3.830652 4.304925 3.982287 4.797442 33 H 4.117433 4.452195 3.625730 5.439599 5.702750 34 H 2.948773 4.201243 4.645619 4.235228 5.203314 35 H 4.558651 3.781655 4.046815 5.574316 4.940774 36 H 3.383254 2.936376 5.319843 4.158662 3.787512 37 H 4.562119 4.568482 4.303551 5.516252 5.518091 38 H 3.949096 2.841558 4.893360 4.994100 4.149812 39 H 3.343445 1.079662 6.515842 3.859994 2.142511 40 H 2.146533 3.859160 8.636979 1.078837 3.402799 41 H 3.828856 2.159455 8.836379 3.391378 1.079533 42 H 3.349999 4.695556 7.060130 4.013915 5.209841 43 H 7.543981 8.250248 2.210271 8.889745 9.512575 44 H 5.387408 4.645124 8.085148 5.849868 5.153896 45 H 9.215373 9.455992 2.732860 10.582053 10.800682 46 H 7.316960 6.530237 2.658691 8.558699 7.882724 47 H 11.211143 11.077156 4.641166 12.572196 12.454555 48 H 9.730589 8.729170 4.614422 10.943016 10.044956 21 22 23 24 25 21 C 0.000000 22 C 6.795277 0.000000 23 C 4.757074 8.801277 0.000000 24 C 7.885846 2.532062 9.734946 0.000000 25 C 2.087396 7.661998 5.194427 8.114699 0.000000 26 C 8.925099 3.020392 11.035027 1.398934 9.229629 27 C 8.099436 3.763073 9.680743 1.398429 7.986798 28 C 10.001007 4.399589 12.129213 2.417434 10.102315 29 C 9.269155 4.942561 10.905907 2.417979 8.976347 30 C 10.161010 5.202614 12.075186 2.792424 9.990676 31 C 11.413099 6.606146 13.338771 4.219321 11.099759 32 H 4.766008 4.220568 4.830384 5.676942 5.908085 33 H 3.239108 3.783509 6.087142 4.650658 3.881939 34 H 2.641539 4.405515 5.187988 5.927969 4.126933 35 H 6.314650 4.846380 5.702501 4.829069 6.494010 36 H 5.971148 5.788285 4.298551 6.346696 6.423698 37 H 6.862499 4.691468 5.911597 5.335244 7.509923 38 H 3.746396 5.593238 5.039019 5.592047 3.224283 39 H 4.669053 7.183391 3.362885 7.314628 4.213614 40 H 4.583766 8.503227 2.156342 9.956833 5.809211 41 H 5.633297 9.354387 2.136911 9.737561 5.268682 42 H 1.077172 6.821777 4.893528 8.227588 3.143739 43 H 7.510557 1.076267 9.768331 2.938256 8.445309 44 H 3.128320 8.510431 5.718047 8.725877 1.077100 45 H 9.036817 2.723487 11.283230 2.156144 9.561353 46 H 7.499484 4.023625 8.774600 2.139112 7.279952 47 H 10.846257 5.058546 13.118207 3.396994 11.007072 48 H 9.623866 5.880316 11.052033 3.397807 9.113264 26 27 28 29 30 26 C 0.000000 27 C 2.408866 0.000000 28 C 1.381229 2.782108 0.000000 29 C 2.782641 1.382143 2.421286 0.000000 30 C 2.404913 2.404501 1.398825 1.397734 0.000000 31 C 3.709118 3.709332 2.447233 2.446811 1.426898 32 H 6.796907 6.118593 8.058279 7.492858 8.366714 33 H 5.713797 4.974490 6.816019 6.207454 7.032981 34 H 6.932747 6.425894 8.165109 7.738394 8.524915 35 H 6.171296 4.591947 7.098863 5.771785 6.931647 36 H 7.647749 6.282185 8.690527 7.510913 8.634571 37 H 6.506039 5.486274 7.584045 6.725384 7.683381 38 H 6.901459 5.271000 7.761711 6.349050 7.524720 39 H 8.696412 6.911270 9.575186 7.980795 9.260946 40 H 11.125197 10.201946 12.353686 11.525843 12.541727 41 H 11.113896 9.377425 12.036052 10.445970 11.736186 42 H 9.200230 8.598311 10.355574 9.823267 10.643290 43 H 2.912932 4.305284 4.244939 5.303779 5.282268 44 H 9.844685 8.456644 10.615909 9.337544 10.386670 45 H 1.080700 3.393537 2.125935 3.863265 3.379108 46 H 3.382883 1.079777 3.861792 2.141546 3.387598 47 H 2.140367 3.862313 1.080219 3.399365 2.151759 48 H 3.862956 2.141813 3.399446 1.080328 2.150556 31 32 33 34 35 31 C 0.000000 32 H 9.763558 0.000000 33 H 8.349414 3.319870 0.000000 34 H 9.893404 2.562194 1.772922 0.000000 35 H 8.167473 3.050997 4.244129 4.685645 0.000000 36 H 9.904277 2.502451 4.719324 4.513448 1.770746 37 H 8.981987 2.478012 4.894390 4.821710 1.768401 38 H 8.695145 4.022610 2.544471 3.483223 3.452919 39 H 10.405842 4.277783 4.486949 4.652535 3.446638 40 H 13.893916 4.518050 6.118092 4.702346 6.457667 41 H 12.872543 5.766195 6.550103 6.204664 5.486861 42 H 11.941698 4.684579 3.631207 2.539928 6.706778 43 H 6.615600 5.154054 4.598203 5.164817 5.904752 44 H 11.407895 6.842463 4.769363 5.175042 7.103230 45 H 4.571054 6.830653 5.890903 6.916630 6.649339 46 H 4.585370 5.547109 4.513117 5.953078 3.716777 47 H 2.667673 8.935251 7.688769 8.987063 8.121577 48 H 2.666971 8.016340 6.712290 8.290144 5.975295 36 37 38 39 40 36 H 0.000000 37 H 1.767856 0.000000 38 H 3.934719 4.792241 0.000000 39 H 3.059806 4.607294 2.380592 0.000000 40 H 4.980488 6.184981 5.965853 4.938753 0.000000 41 H 4.437013 6.202167 4.704238 2.493209 4.285968 42 H 6.206108 6.987665 4.559045 5.339209 4.229124 43 H 6.830204 5.665075 6.567865 8.234641 9.341113 44 H 7.100946 8.264687 3.741299 4.569181 6.575661 45 H 7.975213 6.742876 7.404406 9.199701 11.166597 46 H 5.434343 4.849320 4.391983 5.900754 9.443498 47 H 9.681215 8.506414 8.778133 10.627281 13.255804 48 H 7.737745 7.113770 6.458857 7.958112 11.860852 41 42 43 44 45 41 H 0.000000 42 H 6.127628 0.000000 43 H 10.393013 7.467477 0.000000 44 H 5.461426 4.156439 9.297523 0.000000 45 H 11.555827 9.191537 2.254036 10.254313 0.000000 46 H 8.361298 8.060356 4.771855 7.721190 4.281379 47 H 13.083682 11.155178 4.694528 11.529241 2.449306 48 H 10.384123 10.265173 6.320964 9.363805 4.943558 46 47 48 46 H 0.000000 47 H 4.942007 0.000000 48 H 2.474619 4.290683 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898951 0.0621815 0.0603452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.0375219643 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.9976949573 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125083.chk" B after Tr= -0.000289 -0.000948 -0.000467 Rot= 1.000000 0.000218 -0.000019 0.000084 Ang= 0.03 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 7409 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 7409 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2529. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 2800 2467. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2529. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2426 666. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55926539 A.U. after 9 cycles NFock= 9 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 0.000080568 -0.000010333 0.000223142 2 9 0.000041450 -0.000002182 0.000035099 3 9 0.000118230 0.000018225 0.000029532 4 8 0.000082745 0.000104142 0.000087123 5 7 0.000095528 -0.000071499 -0.000253988 6 7 -0.000226150 0.000031082 -0.000020435 7 7 0.000182018 -0.000186440 -0.000086957 8 7 -0.000143039 -0.000009398 0.000187416 9 7 0.000095779 0.000061046 -0.000109120 10 6 -0.000018204 0.000349560 -0.000102971 11 6 0.000033898 -0.000200551 0.000091269 12 6 -0.000007750 0.000078486 0.000007401 13 6 -0.000075742 -0.000071678 0.000290085 14 6 -0.000032416 -0.000042299 -0.000065556 15 6 0.000019279 0.000088990 -0.000206113 16 6 -0.000059878 -0.000020923 -0.000160486 17 6 -0.000190760 -0.000018234 -0.000276136 18 6 0.000064819 -0.000076296 0.000120883 19 6 0.000159607 0.000017395 0.000118344 20 6 0.000149807 0.000028485 -0.000012359 21 6 -0.000217972 0.000178604 0.000060882 22 6 -0.000023662 0.000029161 -0.000110702 23 6 -0.000236741 -0.000036374 -0.000075873 24 6 0.000026233 -0.000033183 0.000125010 25 6 0.000145415 -0.000131064 0.000115460 26 6 0.000063846 -0.000002043 0.000121218 27 6 0.000080605 0.000059423 -0.000316771 28 6 0.000070709 -0.000038007 0.000184512 29 6 -0.000133543 0.000008628 -0.000088776 30 6 -0.000018016 0.000061229 -0.000183074 31 6 -0.000197020 -0.000110446 0.000235755 32 1 -0.000051258 0.000058215 -0.000035857 33 1 -0.000015572 0.000025945 0.000040860 34 1 0.000041995 0.000001427 -0.000050309 35 1 0.000026790 -0.000015707 -0.000044251 36 1 0.000072503 0.000005222 0.000034581 37 1 -0.000014646 0.000035485 -0.000004486 38 1 -0.000061668 -0.000124570 0.000090401 39 1 -0.000028476 0.000019493 0.000044774 40 1 -0.000026365 -0.000007786 0.000020454 41 1 -0.000015070 0.000001045 -0.000037455 42 1 0.000031894 -0.000032120 -0.000045873 43 1 0.000030008 -0.000037064 0.000025132 44 1 0.000013800 -0.000033805 0.000012687 45 1 0.000019489 0.000033245 -0.000028610 46 1 0.000097685 0.000025423 0.000006651 47 1 -0.000017554 -0.000012084 0.000042214 48 1 -0.000033200 0.000004134 -0.000034728 ------------------------------------------------------------------- Cartesian Forces: Max 0.000349560 RMS 0.000105818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000294226 RMS 0.000073316 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= -3.63D-06 DEPred=-6.07D-06 R= 5.97D-01 TightC=F SS= 1.41D+00 RLast= 3.82D-02 DXNew= 8.4853D-01 1.1472D-01 Trust test= 5.97D-01 RLast= 3.82D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00165 0.00361 0.00426 0.00489 0.00855 Eigenvalues --- 0.01012 0.01177 0.01322 0.01515 0.01691 Eigenvalues --- 0.01728 0.01744 0.01786 0.01840 0.02027 Eigenvalues --- 0.02114 0.02121 0.02182 0.02188 0.02212 Eigenvalues --- 0.02224 0.02227 0.02236 0.02240 0.02257 Eigenvalues --- 0.02261 0.02284 0.02286 0.02313 0.02319 Eigenvalues --- 0.02331 0.02346 0.02442 0.02524 0.02575 Eigenvalues --- 0.02612 0.02703 0.03795 0.03936 0.04825 Eigenvalues --- 0.05327 0.05503 0.05668 0.05747 0.05750 Eigenvalues --- 0.06043 0.06704 0.07736 0.09218 0.12736 Eigenvalues --- 0.15170 0.15853 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16002 0.16014 0.16041 0.16312 0.16759 Eigenvalues --- 0.17172 0.18232 0.18575 0.22006 0.22317 Eigenvalues --- 0.22401 0.22537 0.23298 0.23649 0.23973 Eigenvalues --- 0.24082 0.24359 0.24657 0.24924 0.24986 Eigenvalues --- 0.24997 0.25000 0.25005 0.25372 0.26286 Eigenvalues --- 0.27460 0.27845 0.28956 0.29418 0.29879 Eigenvalues --- 0.30660 0.32346 0.33132 0.33401 0.34753 Eigenvalues --- 0.34939 0.34974 0.35064 0.35322 0.35462 Eigenvalues --- 0.35812 0.35926 0.35937 0.36003 0.36037 Eigenvalues --- 0.36090 0.36147 0.36227 0.36350 0.36473 Eigenvalues --- 0.36547 0.40272 0.41544 0.42153 0.42885 Eigenvalues --- 0.43454 0.43992 0.45796 0.46193 0.46580 Eigenvalues --- 0.47312 0.47709 0.47958 0.48029 0.48378 Eigenvalues --- 0.48519 0.48816 0.49415 0.50626 0.52611 Eigenvalues --- 0.53272 0.54382 0.55662 0.57512 0.61092 Eigenvalues --- 0.65566 0.66657 1.28641 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-4.69548824D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.27299 0.13660 -0.27441 0.01420 -0.10811 RFO-DIIS coefs: 0.01883 -0.06009 Iteration 1 RMS(Cart)= 0.01024760 RMS(Int)= 0.00002117 Iteration 2 RMS(Cart)= 0.00003978 RMS(Int)= 0.00000041 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29306 0.00020 -0.00040 0.00058 0.00018 3.29324 R2 3.23230 -0.00002 0.00001 -0.00003 -0.00002 3.23229 R3 2.55462 0.00004 -0.00020 0.00011 -0.00009 2.55453 R4 2.53309 -0.00012 0.00022 -0.00023 -0.00001 2.53308 R5 2.65829 -0.00013 0.00032 -0.00035 -0.00003 2.65826 R6 1.83623 -0.00012 0.00009 -0.00013 -0.00004 1.83619 R7 2.55193 -0.00020 0.00022 -0.00031 -0.00009 2.55184 R8 2.73147 -0.00028 0.00034 -0.00052 -0.00018 2.73129 R9 2.52973 0.00018 -0.00026 0.00032 0.00005 2.52978 R10 2.44800 -0.00008 0.00012 -0.00013 -0.00001 2.44799 R11 2.59935 0.00013 -0.00008 0.00018 0.00011 2.59945 R12 2.49501 -0.00001 -0.00005 0.00002 -0.00003 2.49498 R13 2.49674 -0.00016 0.00024 -0.00027 -0.00003 2.49671 R14 2.55483 0.00017 -0.00008 0.00018 0.00010 2.55493 R15 2.19114 0.00014 -0.00004 0.00008 0.00004 2.19118 R16 2.93490 0.00010 -0.00004 0.00023 0.00019 2.93509 R17 2.91709 -0.00013 0.00022 -0.00043 -0.00022 2.91687 R18 2.88402 0.00017 -0.00015 0.00047 0.00032 2.88434 R19 2.88367 0.00007 -0.00001 0.00016 0.00015 2.88382 R20 2.83491 0.00001 0.00012 -0.00005 0.00008 2.83499 R21 2.06068 -0.00002 -0.00000 -0.00003 -0.00003 2.06065 R22 2.05696 -0.00000 0.00001 -0.00001 0.00000 2.05697 R23 2.05148 -0.00006 0.00004 -0.00012 -0.00008 2.05139 R24 2.62708 -0.00010 0.00019 -0.00019 0.00001 2.62709 R25 2.63029 0.00026 -0.00030 0.00046 0.00016 2.63045 R26 2.05406 0.00004 -0.00012 0.00011 -0.00001 2.05405 R27 2.05756 -0.00008 0.00007 -0.00019 -0.00011 2.05745 R28 2.05696 -0.00004 0.00002 -0.00008 -0.00006 2.05690 R29 2.60864 -0.00008 0.00006 -0.00014 -0.00009 2.60856 R30 2.62353 -0.00007 0.00015 -0.00013 0.00002 2.62355 R31 2.04027 -0.00004 0.00004 -0.00010 -0.00006 2.04021 R32 2.58635 -0.00006 0.00007 -0.00009 -0.00002 2.58633 R33 2.77099 0.00007 0.00004 0.00012 0.00016 2.77115 R34 2.61380 0.00012 -0.00003 0.00017 0.00014 2.61395 R35 2.03871 0.00003 -0.00002 0.00007 0.00005 2.03875 R36 2.61147 0.00009 -0.00016 0.00017 0.00000 2.61147 R37 2.04002 0.00004 -0.00003 0.00008 0.00005 2.04007 R38 2.03556 -0.00004 0.00005 -0.00009 -0.00004 2.03552 R39 2.03385 0.00004 -0.00003 0.00008 0.00005 2.03389 R40 2.64360 0.00008 0.00001 0.00010 0.00012 2.64372 R41 2.64265 0.00029 -0.00013 0.00047 0.00033 2.64298 R42 2.03542 -0.00003 0.00007 -0.00009 -0.00002 2.03541 R43 2.61014 -0.00008 -0.00003 -0.00011 -0.00014 2.61001 R44 2.04223 -0.00004 0.00004 -0.00007 -0.00003 2.04220 R45 2.61187 -0.00015 0.00008 -0.00024 -0.00016 2.61172 R46 2.04048 -0.00009 0.00002 -0.00017 -0.00014 2.04034 R47 2.64340 0.00019 -0.00007 0.00030 0.00023 2.64363 R48 2.04132 0.00001 0.00001 0.00002 0.00002 2.04134 R49 2.64133 0.00008 -0.00008 0.00013 0.00005 2.64138 R50 2.04152 0.00003 -0.00000 0.00006 0.00006 2.04158 R51 2.69645 -0.00016 0.00009 -0.00027 -0.00018 2.69627 A1 1.56055 -0.00002 0.00019 -0.00016 0.00003 1.56059 A2 1.86520 -0.00021 0.00040 -0.00096 -0.00055 1.86465 A3 2.09354 -0.00025 0.00034 -0.00049 -0.00016 2.09338 A4 1.91252 0.00016 -0.00007 0.00035 0.00029 1.91280 A5 2.26780 0.00009 -0.00021 0.00020 -0.00001 2.26779 A6 1.95315 0.00000 0.00006 -0.00000 0.00006 1.95321 A7 1.79078 -0.00019 0.00047 -0.00072 -0.00025 1.79053 A8 1.79200 -0.00014 0.00062 -0.00065 -0.00004 1.79196 A9 1.87214 0.00005 -0.00014 0.00004 -0.00010 1.87204 A10 1.89709 -0.00009 0.00020 -0.00044 -0.00024 1.89685 A11 1.92858 0.00007 -0.00026 0.00098 0.00073 1.92931 A12 1.92151 -0.00001 0.00056 -0.00043 0.00013 1.92164 A13 1.91267 -0.00007 0.00021 -0.00020 0.00001 1.91267 A14 1.93094 0.00005 -0.00055 0.00004 -0.00051 1.93043 A15 1.93883 0.00008 -0.00030 0.00024 -0.00006 1.93877 A16 1.94839 -0.00005 0.00029 -0.00039 -0.00011 1.94828 A17 1.85459 -0.00005 0.00055 -0.00053 0.00002 1.85461 A18 1.92390 -0.00004 0.00028 -0.00026 0.00002 1.92392 A19 1.91242 0.00000 -0.00054 0.00039 -0.00015 1.91227 A20 1.88343 0.00006 -0.00029 0.00057 0.00029 1.88371 A21 1.92902 -0.00025 0.00030 -0.00086 -0.00055 1.92847 A22 1.90196 0.00000 -0.00004 -0.00006 -0.00010 1.90186 A23 1.88047 0.00014 -0.00036 0.00043 0.00007 1.88054 A24 1.89050 0.00010 0.00036 0.00034 0.00069 1.89120 A25 1.95422 0.00004 -0.00026 0.00012 -0.00014 1.95408 A26 1.90710 -0.00005 0.00000 0.00002 0.00002 1.90712 A27 2.13817 -0.00010 -0.00009 -0.00023 -0.00033 2.13785 A28 2.11098 0.00014 -0.00007 0.00041 0.00034 2.11132 A29 2.03403 -0.00004 0.00016 -0.00017 -0.00001 2.03402 A30 1.91670 0.00006 0.00008 0.00025 0.00033 1.91703 A31 1.93008 -0.00000 -0.00008 -0.00001 -0.00009 1.92999 A32 1.92192 -0.00003 0.00003 -0.00016 -0.00013 1.92179 A33 1.90148 -0.00001 -0.00000 0.00004 0.00003 1.90151 A34 1.89818 -0.00001 -0.00003 -0.00005 -0.00009 1.89809 A35 1.89495 0.00000 0.00001 -0.00006 -0.00005 1.89490 A36 1.98699 -0.00002 -0.00009 0.00000 -0.00009 1.98690 A37 2.11697 0.00011 -0.00005 0.00030 0.00025 2.11721 A38 2.17921 -0.00009 0.00015 -0.00030 -0.00015 2.17906 A39 2.07532 -0.00007 0.00016 -0.00018 -0.00002 2.07530 A40 2.04833 0.00001 0.00007 -0.00001 0.00006 2.04839 A41 2.15950 0.00006 -0.00022 0.00019 -0.00003 2.15947 A42 2.12919 0.00001 0.00000 0.00005 0.00005 2.12924 A43 2.06021 -0.00001 0.00020 -0.00012 0.00007 2.06028 A44 2.09377 0.00001 -0.00020 0.00008 -0.00012 2.09365 A45 2.00039 -0.00000 0.00001 -0.00002 -0.00001 2.00038 A46 2.07479 0.00011 0.00003 0.00026 0.00029 2.07508 A47 2.20800 -0.00010 -0.00004 -0.00024 -0.00028 2.20772 A48 2.04388 0.00001 0.00003 0.00003 0.00006 2.04394 A49 2.11344 -0.00000 -0.00004 0.00003 -0.00001 2.11343 A50 2.12586 -0.00001 0.00001 -0.00006 -0.00005 2.12581 A51 2.06676 -0.00002 -0.00009 0.00002 -0.00007 2.06669 A52 2.12225 0.00001 -0.00004 0.00004 0.00000 2.12225 A53 2.09417 0.00000 0.00013 -0.00006 0.00007 2.09424 A54 1.92596 -0.00002 -0.00032 0.00015 -0.00017 1.92579 A55 2.14183 -0.00003 0.00052 -0.00032 0.00019 2.14202 A56 2.21537 0.00005 -0.00019 0.00017 -0.00002 2.21535 A57 1.92366 0.00005 -0.00017 0.00018 0.00001 1.92368 A58 2.10814 -0.00003 0.00002 -0.00009 -0.00006 2.10808 A59 2.25138 -0.00002 0.00014 -0.00009 0.00005 2.25143 A60 2.06711 0.00001 -0.00010 0.00006 -0.00003 2.06708 A61 2.08306 0.00001 -0.00002 0.00005 0.00002 2.08309 A62 2.13301 -0.00003 0.00012 -0.00011 0.00001 2.13302 A63 2.12453 -0.00014 0.00007 -0.00038 -0.00030 2.12423 A64 2.08371 0.00010 0.00006 0.00021 0.00027 2.08399 A65 2.07494 0.00004 -0.00013 0.00016 0.00003 2.07497 A66 2.00330 0.00019 -0.00069 0.00086 0.00017 2.00347 A67 2.12344 -0.00012 0.00030 -0.00051 -0.00020 2.12323 A68 2.15644 -0.00007 0.00038 -0.00035 0.00004 2.15647 A69 2.10848 -0.00003 0.00007 -0.00012 -0.00005 2.10843 A70 2.09906 0.00004 0.00002 0.00014 0.00016 2.09922 A71 2.07562 -0.00001 -0.00009 -0.00001 -0.00011 2.07551 A72 2.10875 0.00000 0.00004 0.00001 0.00005 2.10881 A73 2.07322 0.00005 0.00003 0.00019 0.00022 2.07344 A74 2.10121 -0.00005 -0.00007 -0.00020 -0.00027 2.10094 A75 2.09052 -0.00005 0.00008 -0.00015 -0.00008 2.09044 A76 2.10000 -0.00002 -0.00001 -0.00012 -0.00014 2.09987 A77 2.09266 0.00008 -0.00007 0.00028 0.00021 2.09287 A78 2.09015 -0.00008 0.00009 -0.00026 -0.00017 2.08998 A79 2.10089 0.00001 -0.00004 -0.00001 -0.00005 2.10084 A80 2.09215 0.00008 -0.00005 0.00027 0.00022 2.09237 A81 2.09353 0.00013 -0.00015 0.00036 0.00021 2.09374 A82 2.09446 -0.00010 0.00013 -0.00021 -0.00008 2.09438 A83 2.09519 -0.00003 0.00002 -0.00015 -0.00013 2.09507 A84 3.14035 0.00013 0.00041 -0.00073 -0.00032 3.14003 A85 3.14220 -0.00002 0.00017 -0.00069 -0.00052 3.14168 D1 0.00557 -0.00001 0.00012 -0.00024 -0.00012 0.00545 D2 -3.13021 -0.00002 0.00037 -0.00090 -0.00052 -3.13073 D3 -0.00487 -0.00000 0.00014 -0.00019 -0.00005 -0.00492 D4 3.13363 0.00002 0.00016 0.00066 0.00082 3.13445 D5 -2.88903 -0.00001 -0.00193 0.00109 -0.00084 -2.88987 D6 -0.81187 -0.00004 -0.00124 0.00036 -0.00088 -0.81275 D7 1.31012 0.00001 -0.00195 0.00075 -0.00120 1.30891 D8 3.02383 0.00005 -0.00003 0.00125 0.00122 3.02506 D9 0.01448 0.00003 -0.00045 0.00083 0.00038 0.01487 D10 -1.01071 -0.00001 0.00222 -0.00076 0.00146 -1.00924 D11 1.06485 -0.00003 0.00281 -0.00090 0.00192 1.06677 D12 3.13221 -0.00000 0.00259 -0.00066 0.00193 3.13413 D13 1.96815 0.00001 0.00277 -0.00025 0.00252 1.97067 D14 -2.23948 -0.00000 0.00336 -0.00039 0.00297 -2.23651 D15 -0.17213 0.00002 0.00313 -0.00015 0.00298 -0.16914 D16 -0.02097 -0.00002 0.00050 -0.00075 -0.00025 -0.02122 D17 3.12760 -0.00002 0.00072 -0.00048 0.00024 3.12785 D18 -3.01301 -0.00002 -0.00003 -0.00116 -0.00119 -3.01420 D19 0.13557 -0.00002 0.00019 -0.00088 -0.00070 0.13487 D20 -0.00457 0.00002 -0.00035 0.00060 0.00025 -0.00432 D21 3.13096 0.00003 -0.00061 0.00129 0.00068 3.13164 D22 0.00068 -0.00002 0.00047 -0.00077 -0.00030 0.00038 D23 -3.13686 -0.00001 -0.00047 -0.00033 -0.00081 -3.13767 D24 -0.00373 -0.00002 0.00027 -0.00067 -0.00040 -0.00413 D25 3.13210 0.00000 0.00009 0.00006 0.00015 3.13225 D26 0.01727 0.00001 -0.00030 0.00030 -0.00000 0.01726 D27 -3.13168 0.00000 -0.00053 0.00001 -0.00052 -3.13220 D28 -0.00830 0.00001 0.00001 0.00025 0.00027 -0.00804 D29 3.13918 -0.00002 0.00020 -0.00050 -0.00030 3.13888 D30 -0.92423 -0.00004 -0.00411 -0.00032 -0.00443 -0.92867 D31 1.23091 -0.00007 -0.00376 -0.00077 -0.00453 1.22638 D32 -3.00310 -0.00006 -0.00363 -0.00061 -0.00423 -3.00733 D33 -2.98560 0.00004 -0.00457 0.00041 -0.00416 -2.98975 D34 -0.83045 0.00001 -0.00422 -0.00003 -0.00425 -0.83471 D35 1.21873 0.00003 -0.00409 0.00013 -0.00396 1.21477 D36 1.16999 0.00003 -0.00438 0.00077 -0.00362 1.16637 D37 -2.95805 0.00000 -0.00403 0.00032 -0.00371 -2.96177 D38 -0.90887 0.00002 -0.00390 0.00048 -0.00342 -0.91229 D39 1.28881 -0.00005 -0.00227 0.00005 -0.00222 1.28660 D40 -0.79368 0.00003 -0.00262 0.00042 -0.00219 -0.79587 D41 -2.89778 -0.00001 -0.00269 0.00010 -0.00259 -2.90038 D42 -2.94846 -0.00005 -0.00200 -0.00040 -0.00241 -2.95086 D43 1.25223 0.00003 -0.00235 -0.00003 -0.00238 1.24985 D44 -0.85187 -0.00001 -0.00243 -0.00036 -0.00278 -0.85465 D45 -0.83173 -0.00011 -0.00173 -0.00091 -0.00264 -0.83438 D46 -2.91423 -0.00003 -0.00208 -0.00054 -0.00262 -2.91685 D47 1.26485 -0.00007 -0.00216 -0.00086 -0.00302 1.26183 D48 -3.03884 0.00002 -0.00229 -0.00055 -0.00284 -3.04168 D49 0.10166 0.00003 -0.00298 0.00006 -0.00292 0.09874 D50 1.18497 -0.00004 -0.00210 -0.00106 -0.00316 1.18181 D51 -1.95772 -0.00003 -0.00278 -0.00046 -0.00323 -1.96095 D52 -0.93697 -0.00002 -0.00258 -0.00042 -0.00300 -0.93997 D53 2.20352 -0.00000 -0.00326 0.00018 -0.00308 2.20045 D54 1.12609 0.00000 -0.00044 0.00028 -0.00016 1.12593 D55 -0.97297 -0.00001 -0.00043 0.00008 -0.00035 -0.97332 D56 -3.06727 0.00000 -0.00041 0.00027 -0.00015 -3.06741 D57 -1.04300 0.00003 -0.00079 0.00080 0.00001 -1.04299 D58 3.14112 0.00002 -0.00078 0.00060 -0.00018 3.14094 D59 1.04682 0.00003 -0.00077 0.00079 0.00002 1.04684 D60 -3.11324 -0.00001 -0.00028 0.00002 -0.00026 -3.11350 D61 1.07089 -0.00003 -0.00027 -0.00018 -0.00045 1.07043 D62 -1.02342 -0.00001 -0.00025 0.00000 -0.00025 -1.02366 D63 1.85147 -0.00003 -0.00661 0.00067 -0.00594 1.84553 D64 -1.28363 -0.00005 -0.00633 -0.00006 -0.00639 -1.29003 D65 -2.26813 0.00001 -0.00660 0.00051 -0.00608 -2.27422 D66 0.87995 -0.00001 -0.00632 -0.00022 -0.00654 0.87341 D67 -0.18024 0.00002 -0.00726 0.00119 -0.00608 -0.18631 D68 2.96784 0.00001 -0.00698 0.00045 -0.00653 2.96131 D69 0.00480 0.00001 -0.00082 0.00039 -0.00042 0.00437 D70 3.13811 0.00001 -0.00056 0.00028 -0.00028 3.13783 D71 -3.13575 -0.00000 -0.00016 -0.00019 -0.00035 -3.13610 D72 -0.00243 -0.00001 0.00009 -0.00030 -0.00021 -0.00264 D73 -3.13969 -0.00001 0.00070 -0.00052 0.00019 -3.13951 D74 0.00881 -0.00002 0.00082 -0.00075 0.00007 0.00888 D75 0.00087 0.00000 0.00006 0.00005 0.00011 0.00098 D76 -3.13382 -0.00001 0.00018 -0.00018 -0.00000 -3.13382 D77 3.13566 0.00000 0.00004 0.00024 0.00028 3.13593 D78 -0.00298 0.00000 0.00005 0.00011 0.00016 -0.00282 D79 0.00222 0.00001 -0.00021 0.00035 0.00014 0.00236 D80 -3.13641 0.00001 -0.00021 0.00022 0.00002 -3.13640 D81 0.00076 0.00000 -0.00008 0.00013 0.00004 0.00081 D82 -3.14072 0.00000 -0.00020 0.00008 -0.00012 -3.14084 D83 3.13532 0.00001 -0.00020 0.00037 0.00017 3.13549 D84 -0.00617 0.00001 -0.00031 0.00031 0.00000 -0.00617 D85 0.00350 0.00001 -0.00037 0.00057 0.00020 0.00370 D86 -3.13468 -0.00001 -0.00039 -0.00037 -0.00076 -3.13544 D87 3.14068 0.00001 0.00066 0.00010 0.00076 3.14144 D88 0.00251 -0.00002 0.00063 -0.00084 -0.00020 0.00230 D89 -3.03273 -0.00005 -0.00380 -0.00231 -0.00611 -3.03884 D90 0.10850 -0.00005 -0.00384 -0.00219 -0.00603 0.10247 D91 0.11344 -0.00005 -0.00487 -0.00182 -0.00669 0.10675 D92 -3.02852 -0.00004 -0.00490 -0.00170 -0.00661 -3.03512 D93 -3.14117 -0.00000 0.00018 -0.00013 0.00005 -3.14112 D94 -0.00042 -0.00000 0.00019 -0.00015 0.00004 -0.00038 D95 -0.00255 0.00000 0.00018 -0.00001 0.00017 -0.00239 D96 3.13820 -0.00000 0.00018 -0.00002 0.00016 3.13836 D97 3.13973 -0.00000 -0.00004 -0.00009 -0.00013 3.13960 D98 -0.00101 -0.00000 -0.00004 -0.00008 -0.00013 -0.00113 D99 -0.00196 -0.00000 0.00007 -0.00004 0.00003 -0.00193 D100 3.14048 0.00000 0.00007 -0.00003 0.00004 3.14052 D101 -3.13795 0.00000 -0.00031 0.00005 -0.00026 -3.13821 D102 0.01174 -0.00001 -0.00058 -0.00019 -0.00077 0.01096 D103 0.00400 -0.00000 -0.00027 -0.00006 -0.00034 0.00366 D104 -3.12950 -0.00001 -0.00054 -0.00031 -0.00085 -3.13035 D105 3.13904 0.00000 0.00028 -0.00002 0.00026 3.13930 D106 -0.00079 0.00000 0.00015 0.00001 0.00017 -0.00062 D107 -0.00290 0.00000 0.00024 0.00009 0.00034 -0.00256 D108 3.14045 0.00000 0.00012 0.00013 0.00024 3.14070 D109 -0.00253 0.00000 0.00012 -0.00000 0.00012 -0.00241 D110 -3.13993 -0.00000 -0.00004 -0.00005 -0.00010 -3.14003 D111 3.13108 0.00001 0.00039 0.00024 0.00063 3.13170 D112 -0.00633 0.00001 0.00022 0.00019 0.00041 -0.00592 D113 0.00035 -0.00000 -0.00006 -0.00006 -0.00012 0.00023 D114 -3.14015 -0.00000 -0.00009 -0.00009 -0.00018 -3.14033 D115 3.14015 -0.00000 0.00007 -0.00009 -0.00002 3.14013 D116 -0.00034 -0.00000 0.00003 -0.00012 -0.00009 -0.00043 D117 -0.00009 0.00000 0.00006 0.00004 0.00010 0.00001 D118 -3.13972 0.00000 0.00001 0.00003 0.00003 -3.13969 D119 3.13733 0.00000 0.00023 0.00009 0.00032 3.13765 D120 -0.00230 0.00000 0.00017 0.00007 0.00025 -0.00205 D121 0.00118 -0.00000 -0.00009 -0.00001 -0.00010 0.00107 D122 3.14080 0.00000 -0.00004 0.00000 -0.00003 3.14077 D123 -3.14151 -0.00000 -0.00006 0.00002 -0.00004 -3.14155 D124 -0.00188 0.00000 -0.00001 0.00004 0.00003 -0.00185 Item Value Threshold Converged? Maximum Force 0.000294 0.000002 NO RMS Force 0.000073 0.000001 NO Maximum Displacement 0.053547 0.000006 NO RMS Displacement 0.010243 0.000004 NO Predicted change in Energy=-2.144743D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748538 -1.557277 2.606822 2 9 0 -3.558765 -0.957083 1.729933 3 9 0 -6.920298 -0.957697 -1.517141 4 8 0 -0.779306 0.318378 -1.206989 5 7 0 -2.190832 1.987709 0.810067 6 7 0 1.565739 -1.042606 0.238819 7 7 0 -1.981025 2.726405 -0.300710 8 7 0 -3.807222 3.455469 0.795414 9 7 0 8.661889 0.767161 -1.750943 10 6 0 -1.502960 -0.183424 -0.110042 11 6 0 -0.862698 -1.543338 0.281212 12 6 0 -1.382811 0.815753 1.060312 13 6 0 -2.966753 -0.396430 -0.486364 14 6 0 -0.775766 -2.475997 -0.923538 15 6 0 0.494224 -1.359681 0.894131 16 6 0 -3.929178 -0.774850 0.442711 17 6 0 -3.403285 -0.215949 -1.795735 18 6 0 2.659318 -0.931785 1.065861 19 6 0 -5.259784 -0.970264 0.131629 20 6 0 -4.729759 -0.401458 -2.161097 21 6 0 -3.288255 2.425289 1.439602 22 6 0 2.401114 -1.174272 2.387856 23 6 0 -5.634306 -0.775671 -1.185650 24 6 0 3.955713 -0.572708 0.482044 25 6 0 -2.975469 3.593986 -0.261435 26 6 0 5.128177 -0.561939 1.245195 27 6 0 4.027995 -0.231590 -0.872398 28 6 0 6.338810 -0.216835 0.676981 29 6 0 5.233935 0.114197 -1.452253 30 6 0 6.397977 0.123955 -0.678533 31 6 0 7.646451 0.478976 -1.271018 32 1 0 -1.515539 -1.982179 1.036387 33 1 0 -0.340497 1.116845 1.148388 34 1 0 -1.711021 0.381982 1.999749 35 1 0 -0.103476 -2.056119 -1.667311 36 1 0 -1.758013 -2.613811 -1.372517 37 1 0 -0.395122 -3.448625 -0.617165 38 1 0 -1.023476 1.254168 -1.300890 39 1 0 -2.674487 0.070953 -2.538797 40 1 0 -5.972182 -1.259576 0.888417 41 1 0 -5.061166 -0.260351 -3.178794 42 1 0 -3.657631 1.976156 2.346299 43 1 0 3.076022 -1.147265 3.225812 44 1 0 -3.096120 4.350133 -1.018936 45 1 0 5.099885 -0.831731 2.291277 46 1 0 3.122400 -0.241182 -1.460239 47 1 0 7.239512 -0.212565 1.273318 48 1 0 5.281100 0.377559 -2.498959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436443 0.000000 3 F 8.727979 4.673692 0.000000 4 O 4.516363 4.240012 6.279837 0.000000 5 N 4.943192 3.374788 6.038142 2.974489 0.000000 6 N 2.557370 5.337722 8.666224 3.072763 4.860139 7 N 5.852707 4.492311 6.280822 2.839729 1.350376 8 N 7.011688 4.517263 5.874962 4.797836 2.183404 9 N 9.328143 12.823178 15.679106 9.467495 11.217400 10 C 3.786564 2.865378 5.650396 1.406689 2.456335 11 C 2.829264 3.116291 6.345989 2.384886 3.809451 12 C 3.544801 2.885501 6.360200 2.398386 1.445337 13 C 4.971795 2.361521 4.124081 2.411468 2.822570 14 C 3.953605 4.134380 6.357112 2.808717 4.993242 15 C 1.742708 4.157808 7.807110 2.975309 4.292040 16 C 5.213117 1.351797 3.580678 3.719993 3.284589 17 C 6.198330 3.606077 3.605161 2.741787 3.621650 18 C 2.533156 6.253494 9.921774 4.307306 5.666817 19 C 6.524653 2.334142 2.340065 4.850483 4.316057 20 C 7.353959 4.101227 2.350009 4.127296 4.580620 21 C 5.789553 3.405570 5.777427 4.211691 1.338704 22 C 1.710452 6.000015 10.108641 5.026527 5.794264 23 C 7.465550 3.583490 1.340446 4.976788 4.845272 24 C 3.971149 7.627080 11.064925 5.105611 6.666584 25 C 6.973567 5.001800 6.152746 4.055467 2.084202 26 C 4.693183 8.709425 12.367412 6.456510 7.762598 27 C 4.961578 8.053409 10.991271 4.850212 6.813940 28 C 6.064009 9.980915 13.459829 7.382639 8.810931 29 C 6.276042 9.411988 12.201580 6.021703 7.984691 30 C 6.748055 10.300779 13.388416 7.199337 8.913873 31 C 8.170996 11.688663 14.639494 8.427530 10.167562 32 H 2.787983 2.388849 6.064775 3.296565 4.033268 33 H 3.234804 3.872547 7.396117 2.525451 2.072825 34 H 3.190406 2.297837 6.426494 3.339956 2.055218 35 H 4.386683 4.968719 6.906384 2.511350 5.181409 36 H 4.820187 3.951285 5.423359 3.095642 5.111261 37 H 3.908867 4.661040 7.042202 3.832205 5.900448 38 H 5.129763 4.528047 6.301716 0.971668 2.521297 39 H 6.391058 4.478935 4.486515 2.329516 3.888800 40 H 6.943315 2.573759 2.603222 5.817786 4.984938 41 H 8.301086 5.180564 2.589161 4.749449 5.404035 42 H 5.653967 2.998929 5.846252 4.864035 2.124063 43 H 2.443039 6.803985 11.066072 6.054865 6.588143 44 H 7.926223 5.994736 6.560915 4.653820 3.121834 45 H 4.422692 8.677732 12.609707 6.937254 7.955990 46 H 4.889613 7.438258 10.068387 3.949753 6.192953 47 H 6.761600 10.833540 14.451370 8.410426 9.694699 48 H 7.096246 9.889794 12.313448 6.196871 8.328985 6 7 8 9 10 6 N 0.000000 7 N 5.203467 0.000000 8 N 7.029309 2.251226 0.000000 9 N 7.588791 10.918490 13.007293 0.000000 10 C 3.205747 2.954996 4.401251 10.340229 0.000000 11 C 2.479886 4.451964 5.824319 10.009286 1.553184 12 C 3.580824 2.420915 3.593889 10.430797 1.543541 13 C 4.635398 3.279973 4.145657 11.754932 1.526328 14 C 2.981330 5.376388 6.879449 10.013591 2.538992 15 C 1.295421 4.924489 6.457387 8.844808 2.526002 16 C 5.505214 4.075139 4.246748 12.873418 2.557704 17 C 5.432677 3.593796 4.511821 12.105245 2.540443 18 C 1.375570 6.064870 7.819033 6.844828 4.389459 19 C 6.826748 4.960094 4.705067 14.155413 3.845939 20 C 6.767863 4.560713 4.946505 13.448797 3.829699 21 C 6.085181 2.197318 1.321203 12.479380 3.520519 22 C 2.309447 6.453433 7.906567 7.752169 4.739522 23 C 7.344454 5.137520 5.016512 14.390312 4.309954 24 C 2.447843 6.836790 8.751432 5.378622 5.504473 25 C 6.509287 1.320288 1.352009 12.068044 4.057096 26 C 3.732934 7.983970 9.807305 4.819800 6.778785 27 C 2.820506 6.721970 8.818539 4.821029 5.583455 28 C 4.863752 8.879087 10.790820 3.501395 7.881236 29 C 4.201616 7.759209 9.897405 3.502349 6.875745 30 C 5.054989 8.781979 10.835940 2.586325 7.927324 31 C 6.447470 9.933817 12.013171 1.159523 9.246533 32 H 3.318613 4.916835 5.905751 10.904500 2.133068 33 H 3.020642 2.716965 4.196658 9.464215 2.150736 34 H 3.983400 3.295653 3.910346 11.036907 2.194126 35 H 2.728887 5.316514 7.082397 9.209209 2.809027 36 H 4.014028 5.451276 6.762791 10.961229 2.750578 37 H 3.219722 6.383276 7.829707 10.054240 3.485113 38 H 3.788127 2.021074 4.121827 9.708039 1.927354 39 H 5.189863 3.541376 4.884158 11.385027 2.708511 40 H 7.568970 5.764669 5.189157 15.007662 4.704144 41 H 7.497191 5.166367 5.583370 13.835345 4.699360 42 H 6.390461 3.221884 2.148485 13.039158 3.916632 43 H 3.348737 7.281167 8.629660 7.722373 5.746650 44 H 7.238543 2.096612 2.144285 12.313582 4.890540 45 H 4.092339 8.337746 9.997712 5.619954 7.055792 46 H 2.439728 6.016313 8.171466 5.638015 4.818747 47 H 5.826736 9.804765 11.649601 3.482696 8.851291 48 H 4.828686 7.942785 10.145148 3.484401 7.214229 11 12 13 14 15 11 C 0.000000 12 C 2.538272 0.000000 13 C 2.516271 2.523978 0.000000 14 C 1.526052 3.890988 3.052236 0.000000 15 C 1.500212 2.878088 3.848633 2.482530 0.000000 16 C 3.165432 3.065197 1.390195 3.834651 4.484673 17 C 3.539810 3.647428 1.391972 3.573850 4.871763 18 C 3.659817 4.403717 5.860774 4.259354 2.213643 19 C 4.436796 4.368435 2.443193 4.846342 5.817359 20 C 4.714120 4.802201 2.431655 4.633501 6.127202 21 C 4.793244 2.522931 3.431444 5.993299 5.378724 22 C 3.902130 4.476679 6.138417 4.769946 2.429366 23 C 5.050667 5.064798 2.783642 5.154146 6.498110 24 C 4.919302 5.546355 6.992097 5.290091 3.573660 25 C 5.581251 3.464412 3.996760 6.490129 6.157346 26 C 6.146787 6.657717 8.279709 6.574463 4.715205 27 C 5.193301 5.840302 7.007331 5.302461 4.108619 28 C 7.333345 7.799783 9.379718 7.634308 5.959231 29 C 6.551431 7.112418 8.273147 6.565451 5.490236 30 C 7.511216 8.002676 9.381145 7.634288 6.287188 31 C 8.882836 9.331457 10.678114 8.932320 7.695640 32 H 1.090447 2.801181 2.634273 2.152308 2.108765 33 H 2.846271 1.088500 3.443782 4.170234 2.625754 34 H 2.716593 1.085551 2.891980 4.193847 3.019749 35 H 2.153162 4.162244 3.513909 1.086954 2.720893 36 H 2.163868 4.221534 2.676396 1.088753 3.432653 37 H 2.157736 4.687684 3.993280 1.088466 2.727386 38 H 3.217908 2.428292 2.676612 3.757378 3.735470 39 H 3.720345 3.895733 2.125170 3.563868 4.885942 40 H 5.153256 5.039729 3.415794 5.636098 6.467183 41 H 5.589708 5.714745 3.413834 5.325403 6.975643 42 H 4.946016 2.859214 3.759050 6.230462 5.520371 43 H 4.933665 5.331418 7.131559 5.815403 3.485332 44 H 6.435181 4.444158 4.778099 7.210353 7.010875 45 H 6.332388 6.801090 8.542565 6.896515 4.841783 46 H 4.539743 5.269461 6.168494 4.525278 3.701541 47 H 8.270492 8.686039 10.358481 8.613593 6.852632 48 H 7.011808 7.567572 8.525062 6.878253 6.119252 16 17 18 19 20 16 C 0.000000 17 C 2.366342 0.000000 18 C 6.619760 6.742129 0.000000 19 C 1.380388 2.780343 7.974111 0.000000 20 C 2.749576 1.388321 8.080406 2.420962 0.000000 21 C 3.412545 4.178131 6.839828 4.138538 4.799319 22 C 6.634434 7.218854 1.368627 7.988838 8.493501 23 C 2.357757 2.379694 8.595223 1.383241 1.381932 24 C 7.887580 7.711706 1.466431 9.230722 9.080361 25 C 4.526821 4.129492 7.348139 5.119079 4.759182 26 C 9.095328 9.063819 2.502842 10.455453 10.431083 27 C 8.083393 7.488439 2.473944 9.371049 8.853692 28 C 10.285807 10.051007 3.768427 11.635826 11.428123 29 C 9.399145 8.650350 3.750151 10.667843 10.002178 30 C 10.426656 9.870583 4.258529 11.736995 11.238353 31 C 11.768778 11.083994 5.685310 13.062872 12.439372 32 H 2.763286 3.834589 4.305070 3.982704 4.801437 33 H 4.117660 4.452513 3.633536 5.439596 5.702943 34 H 2.946667 4.198449 4.658110 4.232276 5.199923 35 H 4.553003 3.780405 4.045663 5.568014 4.938039 36 H 3.375024 2.938669 5.318619 4.150434 3.787828 37 H 4.556530 4.570368 4.300774 5.510708 5.518880 38 H 3.949704 2.840706 4.893145 4.994649 4.149409 39 H 3.343504 1.079630 6.515252 3.859931 2.142423 40 H 2.146504 3.859153 8.639544 1.078861 3.402869 41 H 3.829021 2.159489 8.835937 3.391507 1.079560 42 H 3.356400 4.693236 7.071031 4.019086 5.207602 43 H 7.546997 8.250134 2.210308 8.893310 9.513424 44 H 5.394057 4.641861 8.085178 5.857633 5.152759 45 H 9.216529 9.454457 2.732769 10.583289 10.799568 46 H 7.323303 6.534352 2.659429 8.563096 7.885004 47 H 11.213640 11.076472 4.640959 12.574179 12.453688 48 H 9.737078 8.733002 4.614767 10.947459 10.046807 21 22 23 24 25 21 C 0.000000 22 C 6.798892 0.000000 23 C 4.758366 8.803226 0.000000 24 C 7.898099 2.531951 9.736059 0.000000 25 C 2.087394 7.659155 5.197835 8.121292 0.000000 26 C 8.932953 3.019520 11.035657 1.398996 9.230966 27 C 8.119844 3.763595 9.682676 1.398606 8.003551 28 C 10.012131 4.398776 12.130012 2.417395 10.107362 29 C 9.291485 4.942819 10.907869 2.418097 8.995627 30 C 10.178689 5.202215 12.076519 2.792298 10.003828 31 C 11.432558 6.605615 13.340162 4.219101 11.115203 32 H 4.767691 4.221297 4.832944 5.677015 5.908414 33 H 3.238226 3.781789 6.087180 4.664335 3.881611 34 H 2.641313 4.413864 5.184505 5.943629 4.126591 35 H 6.314962 4.847165 5.697510 4.826723 6.492189 36 H 5.970107 5.788870 4.294103 6.344459 6.422884 37 H 6.863189 4.692735 5.909053 5.330002 7.508868 38 H 3.743133 5.588558 5.039175 5.595413 3.219548 39 H 4.663397 7.182215 3.362783 7.314323 4.205797 40 H 4.591895 8.506919 2.156404 9.959921 5.818893 41 H 5.628984 9.354595 2.136976 9.736704 5.264696 42 H 1.077152 6.829005 4.894329 8.242279 3.143723 43 H 7.513834 1.076291 9.770818 2.938067 8.441617 44 H 3.128315 8.505578 5.722242 8.730157 1.077090 45 H 9.038496 2.722136 11.283395 2.156281 9.555870 46 H 7.524336 4.024767 8.777298 2.139342 7.302715 47 H 10.854483 5.057388 13.118643 3.396933 11.008685 48 H 9.650871 5.880770 11.054448 3.397946 9.139084 26 27 28 29 30 26 C 0.000000 27 C 2.409094 0.000000 28 C 1.381157 2.782204 0.000000 29 C 2.782907 1.382061 2.421563 0.000000 30 C 2.404905 2.404331 1.398948 1.397760 0.000000 31 C 3.708980 3.709046 2.447198 2.446659 1.426803 32 H 6.797032 6.118725 8.058313 7.492898 8.366629 33 H 5.721371 4.998557 6.827449 6.232409 7.051985 34 H 6.945140 6.446860 8.179735 7.760183 8.543747 35 H 6.171343 4.585831 7.098008 5.765803 6.928153 36 H 7.647366 6.277180 8.689331 7.505713 8.631173 37 H 6.504473 5.475255 7.580574 6.713967 7.675498 38 H 6.900988 5.282844 7.763960 6.362204 7.532773 39 H 8.694867 6.913152 9.574109 7.982830 9.261371 40 H 11.127981 10.205918 12.356882 11.530093 12.545530 41 H 11.112396 9.377267 12.034465 10.445589 11.735031 42 H 9.211123 8.619919 10.369410 9.846615 10.662809 43 H 2.911493 4.305815 4.243586 5.303977 5.281600 44 H 9.843465 8.471521 10.618438 9.355251 10.397804 45 H 1.080683 3.393812 2.125790 3.863518 3.379075 46 H 3.383106 1.079700 3.861813 2.141247 3.387299 47 H 2.140231 3.862422 1.080232 3.399684 2.152010 48 H 3.863254 2.141737 3.399801 1.080360 2.150739 31 32 33 34 35 31 C 0.000000 32 H 9.763374 0.000000 33 H 8.369692 3.316206 0.000000 34 H 9.913102 2.560378 1.772900 0.000000 35 H 8.163647 3.051127 4.248770 4.687842 0.000000 36 H 9.900484 2.502114 4.720393 4.511004 1.770710 37 H 8.973319 2.477909 4.895271 4.822175 1.768314 38 H 8.704565 4.022305 2.546425 3.482477 3.455238 39 H 10.406512 4.282576 4.487397 4.650097 3.448770 40 H 13.897945 4.517269 6.118075 4.699709 6.450421 41 H 12.871276 5.770954 6.550258 6.201078 5.485258 42 H 11.962809 4.687520 3.629984 2.539839 6.708229 43 H 6.614754 5.154910 4.595050 5.172775 5.905750 44 H 11.421568 6.842570 4.769161 5.174667 7.100449 45 H 4.570875 6.830967 5.890747 6.924343 6.651655 46 H 4.584918 5.547494 4.543217 5.976772 3.707176 47 H 2.667859 8.935244 7.696719 8.999624 8.121913 48 H 2.667022 8.016318 6.741813 8.314334 5.967252 36 37 38 39 40 36 H 0.000000 37 H 1.767751 0.000000 38 H 3.937758 4.793597 0.000000 39 H 3.067261 4.612548 2.378708 0.000000 40 H 4.970412 6.177565 5.966714 4.938714 0.000000 41 H 4.439846 6.204756 4.703534 2.493110 4.286095 42 H 6.205316 6.989588 4.556537 5.334842 4.237043 43 H 6.831053 5.666883 6.562301 8.233050 9.345909 44 H 7.100146 8.263016 3.736355 4.560607 6.586241 45 H 7.976839 6.745536 7.399337 9.197027 11.168784 46 H 5.427291 4.834400 4.410187 5.904626 9.448001 47 H 9.681006 8.504918 8.778088 10.625440 13.258705 48 H 7.730866 7.099319 6.476997 7.961593 11.865534 41 42 43 44 45 41 H 0.000000 42 H 6.123604 0.000000 43 H 10.393239 7.474716 0.000000 44 H 5.457376 4.156425 9.291641 0.000000 45 H 11.554008 9.196812 2.251430 10.246156 0.000000 46 H 8.362090 8.085489 4.773072 7.742409 4.281714 47 H 13.081677 11.166446 4.692606 11.528137 2.449003 48 H 10.384199 10.292374 6.321429 9.388803 4.943843 46 47 48 46 H 0.000000 47 H 4.942041 0.000000 48 H 2.474221 4.291118 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899064 0.0620938 0.0603237 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.6471405374 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.6073182969 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125083.chk" B after Tr= 0.000362 -0.000784 -0.000696 Rot= 1.000000 0.000166 -0.000017 0.000023 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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1649. Iteration 1 A*A^-1 deviation from orthogonality is 2.97D-15 for 1331 228. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1649. Iteration 1 A^-1*A deviation from orthogonality is 3.72D-15 for 3327 2784. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55926766 A.U. after 9 cycles NFock= 9 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 0.000071734 -0.000038153 0.000219562 2 9 -0.000028325 0.000034002 0.000089020 3 9 0.000118316 0.000014966 0.000027158 4 8 -0.000037184 -0.000074425 0.000070072 5 7 0.000071233 -0.000160521 -0.000131405 6 7 -0.000175691 0.000001398 -0.000007909 7 7 0.000076468 -0.000049074 0.000069686 8 7 -0.000096265 0.000023306 0.000103101 9 7 0.000061483 0.000032668 -0.000112021 10 6 0.000041351 0.000233817 -0.000093035 11 6 0.000015529 -0.000169825 0.000043681 12 6 -0.000007582 0.000044221 0.000000288 13 6 -0.000012525 -0.000055867 0.000228121 14 6 -0.000005744 -0.000009969 -0.000013452 15 6 0.000025302 0.000078136 -0.000222781 16 6 -0.000023886 0.000004710 -0.000176727 17 6 -0.000153210 -0.000001960 -0.000195281 18 6 0.000081332 -0.000037259 0.000076034 19 6 0.000094129 0.000003635 0.000071220 20 6 0.000156327 0.000039769 0.000004176 21 6 -0.000115075 0.000219714 -0.000016626 22 6 -0.000041787 0.000021712 -0.000096717 23 6 -0.000220664 -0.000039931 -0.000023781 24 6 -0.000011705 -0.000006247 0.000059216 25 6 0.000027288 -0.000079722 0.000035811 26 6 0.000003016 0.000001718 0.000067589 27 6 0.000034056 0.000003100 -0.000137701 28 6 0.000084079 -0.000007935 0.000073517 29 6 -0.000075252 0.000007498 -0.000044931 30 6 -0.000018686 0.000028131 -0.000138424 31 6 -0.000094707 -0.000048252 0.000234643 32 1 -0.000006380 0.000053523 -0.000049836 33 1 -0.000015218 0.000010840 0.000014216 34 1 0.000056661 -0.000001911 -0.000034614 35 1 0.000028034 0.000004628 -0.000037406 36 1 0.000047413 0.000002740 0.000024473 37 1 0.000001705 0.000016564 -0.000006366 38 1 -0.000008697 -0.000034436 0.000036053 39 1 0.000003776 0.000018177 0.000025293 40 1 -0.000016489 -0.000005494 0.000007278 41 1 -0.000009598 -0.000003892 -0.000017784 42 1 0.000036586 -0.000060983 -0.000036338 43 1 0.000008270 -0.000031514 0.000011419 44 1 0.000000175 -0.000016997 0.000018421 45 1 0.000012371 0.000025299 -0.000027294 46 1 0.000043551 0.000014937 0.000007836 47 1 -0.000011261 -0.000003823 0.000009946 48 1 -0.000014255 -0.000001024 -0.000007401 ------------------------------------------------------------------- Cartesian Forces: Max 0.000234643 RMS 0.000078134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000192446 RMS 0.000041927 Search for a local minimum. Step number 8 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -2.27D-06 DEPred=-2.14D-06 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 2.67D-02 DXNew= 8.4853D-01 8.0064D-02 Trust test= 1.06D+00 RLast= 2.67D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00132 0.00362 0.00425 0.00724 0.00852 Eigenvalues --- 0.01008 0.01203 0.01324 0.01548 0.01715 Eigenvalues --- 0.01731 0.01770 0.01800 0.01842 0.02028 Eigenvalues --- 0.02113 0.02121 0.02182 0.02188 0.02207 Eigenvalues --- 0.02224 0.02227 0.02235 0.02238 0.02256 Eigenvalues --- 0.02260 0.02285 0.02287 0.02314 0.02319 Eigenvalues --- 0.02331 0.02359 0.02444 0.02524 0.02580 Eigenvalues --- 0.02614 0.03059 0.03879 0.03991 0.04846 Eigenvalues --- 0.05350 0.05529 0.05672 0.05746 0.05829 Eigenvalues --- 0.06046 0.06675 0.07784 0.09220 0.12691 Eigenvalues --- 0.15277 0.15963 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16011 0.16031 0.16102 0.16291 0.16845 Eigenvalues --- 0.17514 0.18548 0.19141 0.22016 0.22356 Eigenvalues --- 0.22397 0.22594 0.23264 0.23644 0.24069 Eigenvalues --- 0.24268 0.24369 0.24706 0.24920 0.24986 Eigenvalues --- 0.24999 0.25013 0.25036 0.25489 0.25943 Eigenvalues --- 0.27345 0.28219 0.29012 0.29656 0.29986 Eigenvalues --- 0.31602 0.32393 0.33039 0.33537 0.34890 Eigenvalues --- 0.34973 0.34976 0.35031 0.35334 0.35529 Eigenvalues --- 0.35853 0.35931 0.35943 0.36000 0.36044 Eigenvalues --- 0.36087 0.36152 0.36207 0.36344 0.36479 Eigenvalues --- 0.36518 0.40131 0.41430 0.42132 0.42887 Eigenvalues --- 0.43470 0.43985 0.45862 0.46455 0.46542 Eigenvalues --- 0.47313 0.47702 0.47962 0.48041 0.48384 Eigenvalues --- 0.48782 0.48857 0.49207 0.49805 0.52658 Eigenvalues --- 0.53363 0.54014 0.55531 0.57129 0.61218 Eigenvalues --- 0.64095 0.65623 1.28754 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-4.28909690D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.58838 1.07011 -0.21961 -0.41220 0.01969 RFO-DIIS coefs: -0.02011 0.02686 -0.05311 Iteration 1 RMS(Cart)= 0.00853576 RMS(Int)= 0.00001753 Iteration 2 RMS(Cart)= 0.00003127 RMS(Int)= 0.00000033 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29324 0.00019 -0.00027 0.00049 0.00022 3.29347 R2 3.23229 -0.00003 0.00031 -0.00025 0.00005 3.23234 R3 2.55453 0.00007 0.00000 -0.00001 -0.00001 2.55452 R4 2.53308 -0.00012 -0.00007 -0.00003 -0.00010 2.53297 R5 2.65826 -0.00014 0.00031 -0.00040 -0.00010 2.65816 R6 1.83619 -0.00004 0.00014 -0.00014 -0.00000 1.83619 R7 2.55184 -0.00013 0.00042 -0.00049 -0.00007 2.55177 R8 2.73129 -0.00010 0.00027 -0.00037 -0.00009 2.73120 R9 2.52978 0.00012 -0.00020 0.00028 0.00007 2.52986 R10 2.44799 -0.00008 -0.00012 0.00003 -0.00009 2.44790 R11 2.59945 0.00010 -0.00022 0.00025 0.00003 2.59949 R12 2.49498 0.00003 -0.00005 0.00005 0.00000 2.49498 R13 2.49671 -0.00008 0.00009 -0.00017 -0.00008 2.49663 R14 2.55493 0.00006 -0.00022 0.00022 0.00000 2.55493 R15 2.19118 0.00011 -0.00015 0.00015 0.00000 2.19118 R16 2.93509 0.00009 0.00019 0.00001 0.00021 2.93530 R17 2.91687 -0.00004 0.00030 -0.00040 -0.00010 2.91677 R18 2.88434 0.00008 -0.00029 0.00049 0.00020 2.88455 R19 2.88382 0.00001 0.00006 0.00004 0.00009 2.88391 R20 2.83499 -0.00002 0.00016 -0.00012 0.00005 2.83503 R21 2.06065 -0.00005 0.00019 -0.00020 -0.00001 2.06064 R22 2.05697 -0.00001 0.00006 -0.00004 0.00001 2.05698 R23 2.05139 -0.00005 0.00006 -0.00013 -0.00007 2.05133 R24 2.62709 -0.00003 0.00013 -0.00009 0.00004 2.62713 R25 2.63045 0.00016 -0.00044 0.00050 0.00006 2.63051 R26 2.05405 0.00004 -0.00022 0.00019 -0.00003 2.05402 R27 2.05745 -0.00005 0.00014 -0.00021 -0.00008 2.05737 R28 2.05690 -0.00001 0.00005 -0.00008 -0.00003 2.05687 R29 2.60856 -0.00004 0.00005 -0.00012 -0.00007 2.60849 R30 2.62355 -0.00009 0.00014 -0.00014 0.00000 2.62355 R31 2.04021 -0.00001 0.00009 -0.00011 -0.00002 2.04019 R32 2.58633 -0.00004 0.00006 -0.00007 -0.00002 2.58631 R33 2.77115 0.00002 0.00006 0.00006 0.00012 2.77127 R34 2.61395 0.00005 0.00001 0.00010 0.00011 2.61406 R35 2.03875 0.00002 -0.00005 0.00007 0.00003 2.03878 R36 2.61147 0.00007 -0.00019 0.00017 -0.00001 2.61146 R37 2.04007 0.00002 -0.00005 0.00008 0.00003 2.04010 R38 2.03552 -0.00002 0.00012 -0.00014 -0.00001 2.03551 R39 2.03389 0.00001 -0.00005 0.00007 0.00002 2.03391 R40 2.64372 0.00004 -0.00014 0.00019 0.00005 2.64377 R41 2.64298 0.00012 -0.00026 0.00043 0.00017 2.64316 R42 2.03541 -0.00002 0.00012 -0.00013 -0.00001 2.03539 R43 2.61001 -0.00001 -0.00004 -0.00005 -0.00009 2.60992 R44 2.04220 -0.00003 0.00014 -0.00014 -0.00000 2.04219 R45 2.61172 -0.00006 0.00012 -0.00021 -0.00008 2.61163 R46 2.04034 -0.00004 0.00009 -0.00018 -0.00009 2.04025 R47 2.64363 0.00007 -0.00018 0.00029 0.00011 2.64374 R48 2.04134 -0.00000 0.00004 -0.00002 0.00002 2.04136 R49 2.64138 0.00005 -0.00019 0.00019 -0.00000 2.64138 R50 2.04158 0.00000 0.00002 0.00002 0.00004 2.04163 R51 2.69627 -0.00009 0.00027 -0.00035 -0.00008 2.69619 A1 1.56059 -0.00004 0.00017 -0.00019 -0.00002 1.56057 A2 1.86465 -0.00006 0.00110 -0.00134 -0.00023 1.86441 A3 2.09338 -0.00003 0.00050 -0.00047 0.00003 2.09341 A4 1.91280 -0.00000 -0.00029 0.00038 0.00009 1.91289 A5 2.26779 0.00003 -0.00016 0.00017 0.00001 2.26780 A6 1.95321 -0.00000 0.00035 -0.00024 0.00011 1.95333 A7 1.79053 -0.00004 0.00094 -0.00101 -0.00007 1.79046 A8 1.79196 -0.00012 0.00127 -0.00124 0.00004 1.79200 A9 1.87204 -0.00004 0.00037 -0.00063 -0.00026 1.87178 A10 1.89685 0.00004 0.00057 -0.00057 0.00001 1.89686 A11 1.92931 -0.00000 -0.00052 0.00089 0.00036 1.92967 A12 1.92164 -0.00002 0.00022 0.00000 0.00022 1.92186 A13 1.91267 0.00003 -0.00008 0.00017 0.00009 1.91276 A14 1.93043 -0.00001 -0.00052 0.00011 -0.00041 1.93002 A15 1.93877 0.00005 -0.00031 0.00015 -0.00016 1.93860 A16 1.94828 -0.00002 0.00027 -0.00038 -0.00012 1.94816 A17 1.85461 -0.00003 0.00062 -0.00045 0.00017 1.85479 A18 1.92392 -0.00004 0.00043 -0.00045 -0.00002 1.92390 A19 1.91227 0.00002 -0.00047 0.00043 -0.00004 1.91223 A20 1.88371 0.00003 -0.00057 0.00075 0.00018 1.88390 A21 1.92847 -0.00002 0.00075 -0.00091 -0.00016 1.92831 A22 1.90186 -0.00000 0.00020 -0.00017 0.00003 1.90189 A23 1.88054 0.00002 -0.00045 0.00038 -0.00007 1.88047 A24 1.89120 0.00003 0.00002 0.00050 0.00052 1.89171 A25 1.95408 -0.00002 -0.00054 0.00025 -0.00029 1.95380 A26 1.90712 -0.00002 0.00004 -0.00006 -0.00002 1.90710 A27 2.13785 0.00008 0.00019 -0.00020 -0.00001 2.13784 A28 2.11132 -0.00005 -0.00041 0.00042 0.00001 2.11133 A29 2.03402 -0.00004 0.00021 -0.00021 -0.00000 2.03402 A30 1.91703 0.00002 -0.00045 0.00056 0.00011 1.91714 A31 1.92999 -0.00000 0.00003 -0.00011 -0.00007 1.92992 A32 1.92179 -0.00001 0.00017 -0.00022 -0.00005 1.92174 A33 1.90151 -0.00000 0.00013 -0.00006 0.00007 1.90159 A34 1.89809 -0.00001 0.00004 -0.00010 -0.00006 1.89803 A35 1.89490 0.00000 0.00008 -0.00008 0.00000 1.89491 A36 1.98690 -0.00000 -0.00023 0.00015 -0.00009 1.98681 A37 2.11721 0.00004 0.00004 0.00017 0.00021 2.11743 A38 2.17906 -0.00004 0.00019 -0.00031 -0.00013 2.17893 A39 2.07530 0.00003 0.00020 -0.00009 0.00012 2.07542 A40 2.04839 -0.00007 0.00009 -0.00014 -0.00005 2.04834 A41 2.15947 0.00003 -0.00029 0.00022 -0.00007 2.15939 A42 2.12924 0.00001 -0.00001 0.00006 0.00005 2.12929 A43 2.06028 -0.00003 -0.00015 0.00010 -0.00006 2.06023 A44 2.09365 0.00001 0.00017 -0.00016 0.00001 2.09365 A45 2.00038 -0.00001 -0.00006 0.00002 -0.00004 2.00034 A46 2.07508 0.00006 -0.00028 0.00043 0.00016 2.07524 A47 2.20772 -0.00005 0.00035 -0.00046 -0.00011 2.20761 A48 2.04394 0.00002 0.00014 -0.00004 0.00010 2.04405 A49 2.11343 -0.00000 -0.00000 0.00000 0.00000 2.11343 A50 2.12581 -0.00002 -0.00014 0.00004 -0.00010 2.12571 A51 2.06669 0.00000 0.00001 -0.00003 -0.00003 2.06666 A52 2.12225 0.00000 0.00008 -0.00005 0.00003 2.12228 A53 2.09424 -0.00001 -0.00008 0.00008 -0.00000 2.09424 A54 1.92579 0.00007 -0.00056 0.00048 -0.00008 1.92571 A55 2.14202 -0.00010 0.00061 -0.00049 0.00011 2.14213 A56 2.21535 0.00003 -0.00005 0.00001 -0.00004 2.21531 A57 1.92368 0.00005 -0.00023 0.00026 0.00003 1.92371 A58 2.10808 -0.00004 0.00021 -0.00026 -0.00005 2.10803 A59 2.25143 -0.00002 0.00002 -0.00000 0.00002 2.25145 A60 2.06708 0.00002 -0.00003 0.00002 -0.00001 2.06707 A61 2.08309 0.00001 0.00009 -0.00002 0.00006 2.08315 A62 2.13302 -0.00003 -0.00006 0.00000 -0.00005 2.13296 A63 2.12423 -0.00006 0.00038 -0.00050 -0.00012 2.12411 A64 2.08399 0.00004 -0.00023 0.00037 0.00013 2.08412 A65 2.07497 0.00001 -0.00015 0.00013 -0.00001 2.07496 A66 2.00347 0.00009 -0.00135 0.00137 0.00003 2.00350 A67 2.12323 -0.00005 0.00066 -0.00074 -0.00009 2.12315 A68 2.15647 -0.00005 0.00069 -0.00063 0.00006 2.15653 A69 2.10843 -0.00001 0.00008 -0.00008 0.00000 2.10843 A70 2.09922 0.00002 -0.00007 0.00017 0.00010 2.09931 A71 2.07551 -0.00001 -0.00001 -0.00009 -0.00009 2.07542 A72 2.10881 0.00000 -0.00009 0.00009 0.00000 2.10881 A73 2.07344 0.00002 -0.00024 0.00032 0.00008 2.07352 A74 2.10094 -0.00002 0.00033 -0.00041 -0.00008 2.10086 A75 2.09044 -0.00003 0.00024 -0.00025 -0.00001 2.09043 A76 2.09987 -0.00000 0.00015 -0.00019 -0.00003 2.09984 A77 2.09287 0.00003 -0.00039 0.00044 0.00004 2.09291 A78 2.08998 -0.00003 0.00037 -0.00039 -0.00002 2.08996 A79 2.10084 0.00000 0.00001 -0.00004 -0.00003 2.10081 A80 2.09237 0.00003 -0.00037 0.00042 0.00005 2.09242 A81 2.09374 0.00006 -0.00046 0.00050 0.00004 2.09378 A82 2.09438 -0.00008 0.00023 -0.00030 -0.00007 2.09430 A83 2.09507 0.00002 0.00023 -0.00019 0.00004 2.09510 A84 3.14003 0.00016 0.00060 0.00223 0.00283 3.14286 A85 3.14168 0.00002 0.00045 -0.00039 0.00006 3.14175 D1 0.00545 0.00001 0.00054 -0.00041 0.00013 0.00558 D2 -3.13073 -0.00000 0.00122 -0.00124 -0.00002 -3.13075 D3 -0.00492 -0.00001 0.00005 -0.00019 -0.00014 -0.00506 D4 3.13445 0.00001 -0.00019 0.00082 0.00063 3.13508 D5 -2.88987 0.00002 -0.00155 0.00091 -0.00064 -2.89051 D6 -0.81275 -0.00001 -0.00078 0.00025 -0.00053 -0.81328 D7 1.30891 -0.00000 -0.00138 0.00058 -0.00080 1.30811 D8 3.02506 0.00001 -0.00012 0.00097 0.00085 3.02590 D9 0.01487 -0.00001 -0.00044 0.00037 -0.00008 0.01479 D10 -1.00924 -0.00004 0.00196 -0.00088 0.00108 -1.00816 D11 1.06677 -0.00001 0.00255 -0.00092 0.00163 1.06840 D12 3.13413 -0.00002 0.00245 -0.00087 0.00158 3.13571 D13 1.97067 -0.00002 0.00236 -0.00014 0.00222 1.97288 D14 -2.23651 0.00001 0.00295 -0.00018 0.00277 -2.23374 D15 -0.16914 0.00000 0.00285 -0.00013 0.00272 -0.16642 D16 -0.02122 0.00001 0.00037 -0.00025 0.00012 -0.02110 D17 3.12785 -0.00001 0.00042 -0.00025 0.00018 3.12803 D18 -3.01420 -0.00001 -0.00005 -0.00087 -0.00092 -3.01512 D19 0.13487 -0.00003 -0.00000 -0.00087 -0.00087 0.13401 D20 -0.00432 -0.00000 -0.00096 0.00088 -0.00008 -0.00440 D21 3.13164 0.00001 -0.00168 0.00176 0.00008 3.13171 D22 0.00038 -0.00000 0.00102 -0.00105 -0.00003 0.00035 D23 -3.13767 0.00000 0.00010 -0.00061 -0.00052 -3.13819 D24 -0.00413 0.00001 0.00040 -0.00040 0.00001 -0.00412 D25 3.13225 0.00001 -0.00012 0.00027 0.00015 3.13240 D26 0.01726 -0.00000 -0.00010 -0.00001 -0.00011 0.01715 D27 -3.13220 0.00002 -0.00015 -0.00002 -0.00017 -3.13237 D28 -0.00804 -0.00001 -0.00020 0.00026 0.00006 -0.00798 D29 3.13888 -0.00000 0.00034 -0.00042 -0.00008 3.13880 D30 -0.92867 0.00004 -0.00129 -0.00030 -0.00159 -0.93026 D31 1.22638 0.00000 -0.00076 -0.00106 -0.00183 1.22455 D32 -3.00733 0.00001 -0.00093 -0.00064 -0.00156 -3.00890 D33 -2.98975 0.00003 -0.00230 0.00074 -0.00157 -2.99132 D34 -0.83471 -0.00001 -0.00178 -0.00002 -0.00180 -0.83651 D35 1.21477 0.00000 -0.00194 0.00041 -0.00154 1.21323 D36 1.16637 0.00004 -0.00175 0.00049 -0.00126 1.16511 D37 -2.96177 0.00000 -0.00122 -0.00027 -0.00149 -2.96326 D38 -0.91229 0.00001 -0.00139 0.00015 -0.00123 -0.91352 D39 1.28660 0.00003 -0.00044 0.00100 0.00056 1.28715 D40 -0.79587 0.00002 -0.00114 0.00143 0.00030 -0.79558 D41 -2.90038 0.00003 -0.00086 0.00102 0.00016 -2.90021 D42 -2.95086 -0.00001 0.00046 -0.00009 0.00037 -2.95050 D43 1.24985 -0.00001 -0.00024 0.00034 0.00011 1.24996 D44 -0.85465 -0.00000 0.00004 -0.00007 -0.00003 -0.85468 D45 -0.83438 0.00001 0.00016 0.00020 0.00036 -0.83402 D46 -2.91685 0.00001 -0.00054 0.00063 0.00010 -2.91675 D47 1.26183 0.00002 -0.00026 0.00022 -0.00003 1.26180 D48 -3.04168 0.00002 -0.00124 0.00102 -0.00022 -3.04190 D49 0.09874 0.00001 -0.00157 0.00106 -0.00051 0.09823 D50 1.18181 0.00004 -0.00133 0.00116 -0.00017 1.18164 D51 -1.96095 0.00003 -0.00166 0.00120 -0.00046 -1.96142 D52 -0.93997 0.00005 -0.00121 0.00097 -0.00024 -0.94021 D53 2.20045 0.00004 -0.00154 0.00101 -0.00053 2.19992 D54 1.12593 -0.00001 -0.00028 -0.00019 -0.00047 1.12547 D55 -0.97332 -0.00002 -0.00017 -0.00041 -0.00058 -0.97390 D56 -3.06741 -0.00001 -0.00040 -0.00010 -0.00051 -3.06792 D57 -1.04299 0.00002 -0.00071 0.00052 -0.00018 -1.04318 D58 3.14094 0.00001 -0.00060 0.00030 -0.00030 3.14064 D59 1.04684 0.00001 -0.00083 0.00061 -0.00022 1.04662 D60 -3.11350 -0.00000 0.00001 -0.00039 -0.00037 -3.11388 D61 1.07043 -0.00001 0.00012 -0.00061 -0.00049 1.06994 D62 -1.02366 -0.00001 -0.00011 -0.00030 -0.00041 -1.02408 D63 1.84553 -0.00001 -0.00745 0.00173 -0.00572 1.83981 D64 -1.29003 -0.00002 -0.00668 0.00080 -0.00588 -1.29591 D65 -2.27422 0.00001 -0.00735 0.00132 -0.00603 -2.28025 D66 0.87341 -0.00000 -0.00658 0.00038 -0.00620 0.86722 D67 -0.18631 0.00002 -0.00801 0.00204 -0.00598 -0.19229 D68 2.96131 0.00001 -0.00724 0.00110 -0.00614 2.95517 D69 0.00437 0.00004 -0.00081 0.00069 -0.00012 0.00425 D70 3.13783 0.00000 -0.00025 0.00001 -0.00024 3.13758 D71 -3.13610 0.00004 -0.00049 0.00065 0.00016 -3.13594 D72 -0.00264 0.00001 0.00007 -0.00003 0.00004 -0.00261 D73 -3.13951 -0.00001 0.00038 -0.00021 0.00018 -3.13933 D74 0.00888 -0.00001 0.00039 -0.00023 0.00017 0.00904 D75 0.00098 -0.00002 0.00007 -0.00017 -0.00010 0.00088 D76 -3.13382 -0.00001 0.00008 -0.00019 -0.00011 -3.13393 D77 3.13593 -0.00003 0.00034 -0.00044 -0.00010 3.13584 D78 -0.00282 -0.00002 0.00037 -0.00047 -0.00010 -0.00292 D79 0.00236 0.00000 -0.00021 0.00023 0.00002 0.00238 D80 -3.13640 0.00001 -0.00018 0.00021 0.00002 -3.13638 D81 0.00081 0.00001 -0.00006 0.00017 0.00010 0.00091 D82 -3.14084 0.00001 -0.00036 0.00031 -0.00005 -3.14090 D83 3.13549 0.00001 -0.00007 0.00018 0.00011 3.13560 D84 -0.00617 0.00001 -0.00037 0.00032 -0.00004 -0.00621 D85 0.00370 0.00001 -0.00060 0.00073 0.00013 0.00383 D86 -3.13544 -0.00001 -0.00033 -0.00039 -0.00072 -3.13616 D87 3.14144 0.00000 0.00040 0.00025 0.00066 -3.14108 D88 0.00230 -0.00002 0.00067 -0.00086 -0.00019 0.00211 D89 -3.03884 -0.00005 -0.00322 -0.00281 -0.00602 -3.04487 D90 0.10247 -0.00005 -0.00298 -0.00295 -0.00594 0.09653 D91 0.10675 -0.00004 -0.00426 -0.00232 -0.00658 0.10017 D92 -3.03512 -0.00004 -0.00402 -0.00246 -0.00649 -3.04161 D93 -3.14112 -0.00000 0.00024 -0.00019 0.00004 -3.14108 D94 -0.00038 -0.00001 0.00021 -0.00023 -0.00002 -0.00040 D95 -0.00239 -0.00001 0.00021 -0.00017 0.00005 -0.00234 D96 3.13836 -0.00002 0.00019 -0.00021 -0.00002 3.13834 D97 3.13960 -0.00000 -0.00011 0.00000 -0.00011 3.13949 D98 -0.00113 0.00001 -0.00009 0.00004 -0.00004 -0.00117 D99 -0.00193 -0.00000 0.00019 -0.00014 0.00005 -0.00188 D100 3.14052 0.00000 0.00021 -0.00009 0.00012 3.14064 D101 -3.13821 -0.00000 -0.00004 -0.00018 -0.00022 -3.13843 D102 0.01096 -0.00001 -0.00021 -0.00048 -0.00069 0.01028 D103 0.00366 -0.00000 -0.00028 -0.00003 -0.00031 0.00336 D104 -3.13035 -0.00001 -0.00044 -0.00033 -0.00077 -3.13112 D105 3.13930 0.00000 -0.00001 0.00021 0.00020 3.13951 D106 -0.00062 0.00000 -0.00007 0.00020 0.00013 -0.00049 D107 -0.00256 0.00000 0.00022 0.00007 0.00029 -0.00228 D108 3.14070 0.00000 0.00016 0.00006 0.00022 3.14091 D109 -0.00241 0.00000 0.00016 -0.00003 0.00013 -0.00228 D110 -3.14003 -0.00000 -0.00004 -0.00005 -0.00009 -3.14012 D111 3.13170 0.00001 0.00033 0.00027 0.00059 3.13230 D112 -0.00592 0.00001 0.00012 0.00024 0.00037 -0.00555 D113 0.00023 -0.00000 -0.00005 -0.00005 -0.00009 0.00013 D114 -3.14033 -0.00000 -0.00002 -0.00014 -0.00016 -3.14049 D115 3.14013 -0.00000 0.00001 -0.00004 -0.00002 3.14010 D116 -0.00043 -0.00000 0.00004 -0.00013 -0.00009 -0.00052 D117 0.00001 -0.00000 0.00001 0.00005 0.00007 0.00008 D118 -3.13969 -0.00000 -0.00010 0.00009 -0.00001 -3.13970 D119 3.13765 0.00000 0.00022 0.00007 0.00029 3.13794 D120 -0.00205 0.00000 0.00010 0.00011 0.00021 -0.00184 D121 0.00107 0.00000 -0.00007 -0.00001 -0.00008 0.00099 D122 3.14077 0.00000 0.00004 -0.00005 -0.00001 3.14076 D123 -3.14155 0.00000 -0.00010 0.00008 -0.00002 -3.14157 D124 -0.00185 0.00000 0.00002 0.00004 0.00006 -0.00179 Item Value Threshold Converged? Maximum Force 0.000192 0.000002 NO RMS Force 0.000042 0.000001 NO Maximum Displacement 0.050749 0.000006 NO RMS Displacement 0.008535 0.000004 NO Predicted change in Energy=-1.075806D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748935 -1.546613 2.607644 2 9 0 -3.560465 -0.962510 1.727288 3 9 0 -6.917935 -0.960514 -1.523890 4 8 0 -0.779025 0.325163 -1.202784 5 7 0 -2.197843 1.986960 0.815483 6 7 0 1.567579 -1.041296 0.238127 7 7 0 -1.989090 2.727757 -0.294048 8 7 0 -3.816504 3.452144 0.803197 9 7 0 8.666169 0.751410 -1.757416 10 6 0 -1.503577 -0.180366 -0.108209 11 6 0 -0.861162 -1.540019 0.280854 12 6 0 -1.387379 0.816483 1.064457 13 6 0 -2.966597 -0.395210 -0.486920 14 6 0 -0.772642 -2.470329 -0.925659 15 6 0 0.495505 -1.355086 0.894011 16 6 0 -3.929486 -0.777681 0.440043 17 6 0 -3.401910 -0.212039 -1.796357 18 6 0 2.660904 -0.928212 1.065227 19 6 0 -5.259334 -0.974531 0.126789 20 6 0 -4.727603 -0.398921 -2.163850 21 6 0 -3.295961 2.421812 1.445781 22 6 0 2.401891 -1.165524 2.387994 23 6 0 -5.632680 -0.777197 -1.190476 24 6 0 3.958109 -0.572948 0.480715 25 6 0 -2.984912 3.593696 -0.253378 26 6 0 5.128894 -0.553475 1.246318 27 6 0 4.032956 -0.244396 -0.876786 28 6 0 6.340340 -0.212448 0.677497 29 6 0 5.239741 0.097220 -1.457247 30 6 0 6.402077 0.115532 -0.681121 31 6 0 7.651452 0.466294 -1.274142 32 1 0 -1.513325 -1.981357 1.035153 33 1 0 -0.345980 1.119951 1.155227 34 1 0 -1.716275 0.379752 2.002240 35 1 0 -0.101326 -2.047892 -1.668839 36 1 0 -1.754716 -2.609255 -1.374575 37 1 0 -0.390029 -3.442734 -0.621096 38 1 0 -1.025338 1.260537 -1.295221 39 1 0 -2.672710 0.078129 -2.537742 40 1 0 -5.972202 -1.267001 0.881940 41 1 0 -5.058049 -0.255658 -3.181575 42 1 0 -3.664637 1.970777 2.351809 43 1 0 3.076541 -1.136489 3.226101 44 1 0 -3.106729 4.350786 -1.009741 45 1 0 5.098629 -0.812800 2.294989 46 1 0 3.128731 -0.260469 -1.466506 47 1 0 7.239694 -0.201322 1.275798 48 1 0 5.288872 0.350704 -2.506322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437018 0.000000 3 F 8.728917 4.673625 0.000000 4 O 4.511936 4.240263 6.280310 0.000000 5 N 4.937760 3.374537 6.036517 2.974561 0.000000 6 N 2.557368 5.340472 8.666901 3.074082 4.866423 7 N 5.846951 4.491446 6.277688 2.839457 1.350340 8 N 7.006200 4.517595 5.874160 4.798775 2.183341 9 N 9.328303 12.828533 15.679589 9.471060 11.232682 10 C 3.783688 2.865586 5.650492 1.406638 2.456118 11 C 2.829560 3.116396 6.346450 2.384708 3.809478 12 C 3.539701 2.885561 6.359584 2.398306 1.445288 13 C 4.970637 2.361615 4.124069 2.411819 2.821697 14 C 3.956346 4.133232 6.356261 2.809202 4.993015 15 C 1.742827 4.159249 7.807754 2.973922 4.292966 16 C 5.213193 1.351791 3.580683 3.720289 3.283715 17 C 6.197244 3.606165 3.605119 2.742343 3.620371 18 C 2.533198 6.256591 9.922637 4.306731 5.671687 19 C 6.525429 2.334073 2.340063 4.850788 4.314795 20 C 7.353694 4.101317 2.349998 4.127859 4.579142 21 C 5.784419 3.406295 5.777350 4.212576 1.338743 22 C 1.710479 6.002286 10.109601 5.023351 5.793833 23 C 7.466105 3.583540 1.340392 4.977280 4.843814 24 C 3.971227 7.631163 11.066028 5.106976 6.675399 25 C 6.967770 5.001330 6.150097 4.055935 2.084116 26 C 4.692927 8.712267 12.367935 6.455510 7.766628 27 C 4.962037 8.059586 10.993343 4.856524 6.831221 28 C 6.063767 9.984518 13.460593 7.383078 8.817994 29 C 6.276373 9.418488 12.203784 6.028454 8.003379 30 C 6.748089 10.306058 13.389953 7.203075 8.927524 31 C 8.170972 11.694321 14.641215 8.431960 10.182710 32 H 2.789185 2.389117 6.066352 3.296603 4.032909 33 H 3.227835 3.872572 7.395715 2.525753 2.072807 34 H 3.186637 2.297455 6.425509 3.339699 2.055095 35 H 4.388910 4.967633 6.904315 2.511548 5.181435 36 H 4.822400 3.948931 5.422128 3.097143 5.110568 37 H 3.913729 4.660266 7.042017 3.832327 5.900299 38 H 5.124498 4.528174 6.301433 0.971668 2.521414 39 H 6.389244 4.479009 4.486492 2.330061 3.887577 40 H 6.944777 2.573675 2.603145 5.818088 4.983820 41 H 8.300764 5.180669 2.589192 4.750054 5.402461 42 H 5.649523 3.000842 5.847859 4.865175 2.124157 43 H 2.443039 6.806362 11.067201 6.051185 6.586816 44 H 7.920286 5.994023 6.557403 4.654150 3.121729 45 H 4.422224 8.678974 12.609657 6.933699 7.953998 46 H 4.890429 7.445705 10.071190 3.960186 6.215369 47 H 6.761181 10.836359 14.451750 8.409542 9.698844 48 H 7.096723 9.897411 12.316274 6.206386 8.352402 6 7 8 9 10 6 N 0.000000 7 N 5.209498 0.000000 8 N 7.035528 2.251249 0.000000 9 N 7.588542 10.935353 13.025660 0.000000 10 C 3.208293 2.954224 4.401752 10.344652 0.000000 11 C 2.479785 4.451589 5.824824 10.008757 1.553294 12 C 3.586912 2.420860 3.593830 10.442271 1.543488 13 C 4.637011 3.278055 4.145947 11.757982 1.526436 14 C 2.978786 5.375759 6.879660 10.008125 2.538980 15 C 1.295373 4.924866 6.458415 8.844611 2.526013 16 C 5.507085 4.073343 4.246888 12.877013 2.557811 17 C 5.433472 3.591016 4.511741 12.106539 2.540574 18 C 1.375588 6.069283 7.823874 6.844826 4.390801 19 C 6.828147 4.957675 4.704757 14.157992 3.845989 20 C 6.768416 4.557602 4.946127 13.449222 3.829852 21 C 6.091433 2.197388 1.321160 12.495730 3.521201 22 C 2.309423 6.452264 7.905876 7.752434 4.738591 23 C 7.345364 5.134592 5.016029 14.391495 4.310104 24 C 2.448026 6.845736 8.760706 5.378567 5.507356 25 C 6.515358 1.320289 1.352011 12.086703 4.056965 26 C 3.733281 7.987798 9.811294 4.820524 6.779648 27 C 2.820667 6.740795 8.837464 4.820145 5.589992 28 C 4.864081 8.886401 10.798450 3.502470 7.883236 29 C 4.201820 7.780023 9.918705 3.501210 6.882536 30 C 5.055258 8.796888 10.851524 2.586284 7.931907 31 C 6.447736 9.950621 12.030987 1.159524 9.251601 32 H 3.318273 4.916186 5.906045 10.903603 2.133293 33 H 3.028823 2.717582 4.196140 9.478298 2.151076 34 H 3.989381 3.295526 3.910021 11.048451 2.193847 35 H 2.726719 5.316063 7.082648 9.203961 2.808830 36 H 4.012100 5.450337 6.762707 10.956070 2.750682 37 H 3.215183 6.382705 7.829986 10.044739 3.485123 38 H 3.791148 2.020867 4.122755 9.715870 1.927151 39 H 5.190241 3.538648 4.884067 11.385621 2.708565 40 H 7.570583 5.762484 5.188792 15.010732 4.704229 41 H 7.497368 5.163050 5.582798 13.834615 4.699523 42 H 6.396586 3.221961 2.148420 13.054553 3.917817 43 H 3.348734 7.279043 8.627867 7.722923 5.745370 44 H 7.244368 2.096558 2.144314 12.333518 4.890214 45 H 4.092823 8.335131 9.994738 5.621039 7.054392 46 H 2.439808 6.041213 8.195813 5.636642 4.828009 47 H 5.827110 9.808893 11.653784 3.484669 8.852158 48 H 4.828839 7.969522 10.172498 3.482465 7.222904 11 12 13 14 15 11 C 0.000000 12 C 2.538511 0.000000 13 C 2.516529 2.523668 0.000000 14 C 1.526102 3.891221 3.051565 0.000000 15 C 1.500236 2.879239 3.848959 2.482572 0.000000 16 C 3.165614 3.064891 1.390216 3.833519 4.485536 17 C 3.540302 3.646979 1.392004 3.573660 4.871805 18 C 3.659850 4.408238 5.861913 4.258050 2.213705 19 C 4.437052 4.367950 2.443132 4.845149 5.818215 20 C 4.714663 4.801695 2.431717 4.633094 6.127448 21 C 4.793892 2.522929 3.432117 5.993656 5.380020 22 C 3.902282 4.476458 6.138337 4.770793 2.429450 23 C 5.051147 5.064298 2.783685 5.153328 6.498745 24 C 4.919405 5.553874 6.994245 5.287527 3.573819 25 C 5.581285 3.464348 3.995778 6.489876 6.157941 26 C 6.147045 6.661207 8.280467 6.574187 4.715400 27 C 5.193377 5.854393 7.012024 5.296314 4.108883 28 C 7.333581 7.805517 9.381277 7.632998 5.959413 29 C 6.551532 7.127065 8.278165 6.559242 5.490482 30 C 7.511384 8.013364 9.384595 7.630404 6.287396 31 C 8.883012 9.343027 10.681988 8.928077 7.695836 32 H 1.090442 2.800826 2.635255 2.152322 2.108918 33 H 2.846995 1.088506 3.443835 4.171599 2.627192 34 H 2.716598 1.085515 2.891330 4.193566 3.021556 35 H 2.153274 4.162870 3.512558 1.086939 2.721101 36 H 2.163828 4.221314 2.675552 1.088713 3.432626 37 H 2.157731 4.687934 3.993007 1.088449 2.727269 38 H 3.217775 2.428238 2.676441 3.757631 3.734592 39 H 3.720832 3.895264 2.125156 3.564226 4.885552 40 H 5.153500 5.039327 3.415766 5.634788 6.468318 41 H 5.590336 5.714201 3.413914 5.325283 6.975751 42 H 4.947122 2.859296 3.760790 6.231281 5.522076 43 H 4.933845 5.330421 7.131307 5.816567 3.485423 44 H 6.435044 4.444070 4.776762 7.209899 7.011229 45 H 6.332827 6.799784 8.541737 6.898680 4.842062 46 H 4.539798 5.287803 6.175012 4.516272 3.701906 47 H 8.270786 8.689476 10.359206 8.613497 6.852811 48 H 7.011855 7.585496 8.531538 6.870129 6.119506 16 17 18 19 20 16 C 0.000000 17 C 2.366384 0.000000 18 C 6.621689 6.742350 0.000000 19 C 1.380353 2.780272 7.975775 0.000000 20 C 2.749674 1.388322 8.080664 2.420970 0.000000 21 C 3.413154 4.178499 6.844832 4.138807 4.799539 22 C 6.635607 7.218174 1.368618 7.990238 8.493330 23 C 2.357850 2.379670 8.596193 1.383298 1.381925 24 C 7.890356 7.712665 1.466495 9.232973 9.081057 25 C 4.525702 4.127746 7.352660 5.117247 4.756876 26 C 9.096955 9.063613 2.502837 10.456860 10.430899 27 C 8.088196 7.491588 2.474176 9.374802 8.855947 28 C 10.288110 10.051438 3.768409 11.637719 11.428359 29 C 9.404249 8.653830 3.750305 10.671851 10.004668 30 C 10.430534 9.872650 4.258580 11.740079 11.239792 31 C 11.773021 11.086463 5.685320 13.066253 12.441108 32 H 2.764204 3.835973 4.305138 3.983893 4.803051 33 H 4.117525 4.452500 3.639289 5.439264 5.702795 34 H 2.945915 4.197728 4.663524 4.231390 5.199109 35 H 4.551443 3.778951 4.044591 5.566097 4.936251 36 H 3.373000 2.939012 5.317541 4.148345 3.787688 37 H 4.555906 4.570564 4.298220 5.510126 5.519006 38 H 3.949626 2.840372 4.893947 4.994433 4.149107 39 H 3.343516 1.079621 6.514718 3.859851 2.142419 40 H 2.146484 3.859096 8.641695 1.078875 3.402856 41 H 3.829135 2.159520 8.835717 3.391544 1.079575 42 H 3.358425 4.694784 7.076151 4.021021 5.209275 43 H 7.548198 8.249244 2.210319 8.894874 9.513162 44 H 5.392585 4.639533 8.089432 5.855289 5.149652 45 H 9.216773 9.452999 2.732789 10.583697 10.798489 46 H 7.329452 6.539146 2.659778 8.567854 7.888437 47 H 11.215225 11.076190 4.640908 12.575523 12.453370 48 H 9.743328 8.737873 4.614955 10.952359 10.050323 21 22 23 24 25 21 C 0.000000 22 C 6.798696 0.000000 23 C 4.758546 8.804009 0.000000 24 C 7.907052 2.531930 9.737444 0.000000 25 C 2.087391 7.657980 5.195530 8.130520 0.000000 26 C 8.937018 3.019035 11.036280 1.399023 9.234823 27 C 8.137321 3.763992 9.685391 1.398698 8.023095 28 C 10.019376 4.398356 12.131013 2.417377 10.115018 29 C 9.310720 4.943055 10.910789 2.418141 9.017736 30 C 10.192869 5.202120 12.078567 2.792283 10.019787 31 C 11.448488 6.605449 13.342467 4.219044 11.133500 32 H 4.768050 4.221929 4.834512 5.676937 5.908222 33 H 3.237538 3.780728 6.086928 4.673976 3.881693 34 H 2.641035 4.415425 5.183646 5.951580 4.126340 35 H 6.315441 4.847944 5.695557 4.824422 6.492003 36 H 5.970048 5.789531 4.292893 6.342319 6.422387 37 H 6.863623 4.694158 5.908863 5.325032 7.508660 38 H 3.743979 5.585494 5.038941 5.599139 3.220092 39 H 4.663663 7.180607 3.362757 7.314557 4.204164 40 H 4.592116 8.509050 2.156406 9.962618 5.817149 41 H 5.629052 9.354072 2.136979 9.736742 5.262106 42 H 1.077145 6.829382 4.896155 8.250927 3.143706 43 H 7.512645 1.076299 9.771682 2.938007 8.439350 44 H 3.128312 8.504069 5.719204 8.739368 1.077084 45 H 9.036205 2.721297 11.283205 2.156363 9.552748 46 H 7.546702 4.025493 8.780975 2.139435 7.328226 47 H 10.858626 5.056778 13.119152 3.396920 11.012861 48 H 9.675121 5.881151 11.058205 3.398008 9.167783 26 27 28 29 30 26 C 0.000000 27 C 2.409187 0.000000 28 C 1.381108 2.782236 0.000000 29 C 2.782976 1.382016 2.421641 0.000000 30 C 2.404909 2.404281 1.399008 1.397759 0.000000 31 C 3.708901 3.708973 2.447161 2.446649 1.426761 32 H 6.797243 6.118315 8.058351 7.492426 8.366369 33 H 5.725635 5.016532 6.834500 6.250702 7.065217 34 H 6.949724 6.460031 8.186250 7.773933 8.554406 35 H 6.171436 4.579545 7.097127 5.759625 6.924611 36 H 7.647182 6.271962 8.688246 7.500285 8.627782 37 H 6.503350 5.464206 7.577530 6.702592 7.667957 38 H 6.901060 5.293982 7.766242 6.374227 7.540202 39 H 8.693851 6.915833 9.573780 7.985907 9.262839 40 H 11.129969 10.209898 12.359311 11.534321 12.548997 41 H 11.111649 9.378622 12.034018 10.447120 11.735610 42 H 9.215213 8.636189 10.376385 9.864435 10.676110 43 H 2.910601 4.306302 4.242832 5.304264 5.281394 44 H 9.847186 8.491671 10.626241 9.378521 10.414546 45 H 1.080683 3.393950 2.125689 3.863589 3.379054 46 H 3.383182 1.079653 3.861798 2.141119 3.387181 47 H 2.140177 3.862466 1.080243 3.399776 2.152099 48 H 3.863346 2.141695 3.399916 1.080383 2.150789 31 32 33 34 35 31 C 0.000000 32 H 9.763041 0.000000 33 H 8.383795 3.315905 0.000000 34 H 9.924539 2.559546 1.772861 0.000000 35 H 8.159809 3.051187 4.250933 4.688105 0.000000 36 H 9.896721 2.501862 4.721379 4.509824 1.770712 37 H 8.965065 2.478019 4.896464 4.822055 1.768248 38 H 8.713090 4.022269 2.546760 3.482301 3.455298 39 H 10.408442 4.283834 4.487437 4.649428 3.447748 40 H 13.901688 4.518336 6.117729 4.698913 6.448523 41 H 12.872099 5.772685 6.550095 6.200253 5.483573 42 H 11.977682 4.688399 3.628940 2.539621 6.709135 43 H 6.614447 5.155670 4.592787 5.173771 5.906770 44 H 11.441051 6.842263 4.769394 5.174409 7.099995 45 H 4.570742 6.831592 5.888832 6.924651 6.654090 46 H 4.584778 5.546931 4.566471 5.993010 3.697173 47 H 2.667855 8.935423 7.700827 9.004151 8.122271 48 H 2.667098 8.015637 6.763892 8.330669 5.958932 36 37 38 39 40 36 H 0.000000 37 H 1.767707 0.000000 38 H 3.938728 4.793622 0.000000 39 H 3.068827 4.613094 2.378189 0.000000 40 H 4.967966 6.176858 5.966568 4.938648 0.000000 41 H 4.440346 6.205152 4.703184 2.493146 4.286099 42 H 6.205677 6.990517 4.557540 5.336080 4.238936 43 H 6.832006 5.668933 6.558467 8.231104 9.348362 44 H 7.099522 8.262594 3.736754 4.558372 6.583990 45 H 7.978802 6.748738 7.395356 9.194712 11.169883 46 H 5.419715 4.819046 4.427086 5.909223 9.452793 47 H 9.681014 8.503977 8.778264 10.624355 13.260655 48 H 7.723622 7.084784 6.493366 7.966308 11.870512 41 42 43 44 45 41 H 0.000000 42 H 6.125108 0.000000 43 H 10.392581 7.474154 0.000000 44 H 5.453791 4.156407 9.288993 0.000000 45 H 11.552543 9.194909 2.249573 10.242644 0.000000 46 H 8.364500 8.106038 4.773960 7.768737 4.281870 47 H 13.080734 11.170508 4.691488 11.532296 2.448840 48 H 10.386646 10.314621 6.321932 9.419476 4.943938 46 47 48 46 H 0.000000 47 H 4.942038 0.000000 48 H 2.474057 4.291256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901026 0.0620082 0.0603082 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4255107411 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3856889449 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125083.chk" B after Tr= -0.000129 -0.000301 -0.000269 Rot= 1.000000 0.000096 -0.000023 0.000054 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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2031. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3650 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2223. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3650 236. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55926827 A.U. after 9 cycles NFock= 9 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 0.000083216 -0.000044677 0.000201396 2 9 -0.000027492 0.000025523 0.000090839 3 9 0.000083618 0.000008045 0.000014705 4 8 -0.000076113 -0.000066636 0.000044003 5 7 0.000060082 -0.000130223 -0.000071361 6 7 -0.000144704 0.000016853 -0.000035615 7 7 0.000054512 -0.000039767 0.000107527 8 7 -0.000114518 0.000061196 0.000076994 9 7 0.000116028 0.000018483 -0.000014932 10 6 0.000031223 0.000169194 -0.000054057 11 6 0.000007535 -0.000150282 0.000007723 12 6 -0.000016073 0.000018825 0.000005845 13 6 0.000024519 -0.000055521 0.000202147 14 6 0.000005002 0.000005147 0.000033202 15 6 0.000017237 0.000044805 -0.000196720 16 6 -0.000001025 0.000016331 -0.000194541 17 6 -0.000131530 -0.000012523 -0.000164033 18 6 0.000103938 -0.000021441 0.000058644 19 6 0.000038579 -0.000005153 0.000036164 20 6 0.000150930 0.000049025 -0.000000148 21 6 -0.000068007 0.000198395 -0.000043341 22 6 -0.000063632 0.000013219 -0.000090550 23 6 -0.000163669 -0.000039682 0.000033300 24 6 -0.000044645 0.000009932 0.000025617 25 6 0.000022684 -0.000068909 0.000003686 26 6 -0.000030366 -0.000007140 0.000065244 27 6 0.000022644 -0.000026593 -0.000025302 28 6 0.000087662 0.000010298 0.000011559 29 6 -0.000033332 0.000023233 -0.000078241 30 6 0.000043422 -0.000003349 0.000032828 31 6 -0.000183490 -0.000010899 0.000012196 32 1 -0.000014829 0.000069123 -0.000041550 33 1 -0.000014386 -0.000003236 -0.000007336 34 1 0.000071799 0.000007719 -0.000009543 35 1 0.000027163 0.000010003 -0.000036051 36 1 0.000030875 0.000002029 0.000014830 37 1 0.000006648 0.000007001 -0.000003950 38 1 -0.000001010 -0.000027768 0.000012681 39 1 0.000010611 0.000020153 0.000014353 40 1 -0.000008300 -0.000003237 0.000004176 41 1 -0.000002267 -0.000006803 -0.000009014 42 1 0.000040835 -0.000068666 -0.000038022 43 1 -0.000004790 -0.000030452 0.000007554 44 1 -0.000006375 -0.000009199 0.000021283 45 1 0.000008095 0.000021263 -0.000031874 46 1 0.000025230 0.000013210 -0.000000115 47 1 -0.000015308 -0.000002607 -0.000001628 48 1 -0.000008228 -0.000004240 0.000009429 ------------------------------------------------------------------- Cartesian Forces: Max 0.000202147 RMS 0.000066285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000169136 RMS 0.000035767 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= -6.11D-07 DEPred=-1.08D-06 R= 5.68D-01 TightC=F SS= 1.41D+00 RLast= 2.10D-02 DXNew= 8.4853D-01 6.3003D-02 Trust test= 5.68D-01 RLast= 2.10D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00131 0.00384 0.00448 0.00653 0.00906 Eigenvalues --- 0.00994 0.01127 0.01322 0.01557 0.01725 Eigenvalues --- 0.01734 0.01757 0.01767 0.01842 0.02029 Eigenvalues --- 0.02115 0.02120 0.02182 0.02188 0.02195 Eigenvalues --- 0.02223 0.02226 0.02229 0.02238 0.02256 Eigenvalues --- 0.02260 0.02285 0.02290 0.02314 0.02318 Eigenvalues --- 0.02331 0.02372 0.02444 0.02527 0.02574 Eigenvalues --- 0.02621 0.02983 0.03972 0.04833 0.04904 Eigenvalues --- 0.05469 0.05666 0.05678 0.05750 0.05953 Eigenvalues --- 0.06685 0.07055 0.07899 0.09263 0.12690 Eigenvalues --- 0.15419 0.15946 0.15977 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16003 0.16012 0.16068 0.16269 0.16861 Eigenvalues --- 0.17479 0.18483 0.18995 0.22036 0.22351 Eigenvalues --- 0.22416 0.22853 0.23224 0.23634 0.23993 Eigenvalues --- 0.24257 0.24447 0.24869 0.24926 0.24994 Eigenvalues --- 0.24996 0.25057 0.25222 0.25521 0.25751 Eigenvalues --- 0.27264 0.27923 0.29003 0.29376 0.30012 Eigenvalues --- 0.31127 0.32039 0.32916 0.33764 0.34901 Eigenvalues --- 0.34974 0.34988 0.35034 0.35315 0.35411 Eigenvalues --- 0.35854 0.35934 0.35964 0.35979 0.36035 Eigenvalues --- 0.36084 0.36149 0.36262 0.36345 0.36489 Eigenvalues --- 0.36513 0.40187 0.41346 0.42128 0.42902 Eigenvalues --- 0.43487 0.44015 0.45927 0.46361 0.46504 Eigenvalues --- 0.47303 0.47637 0.48024 0.48048 0.48120 Eigenvalues --- 0.48463 0.48822 0.49299 0.49574 0.52787 Eigenvalues --- 0.53298 0.53702 0.55511 0.57146 0.60946 Eigenvalues --- 0.63674 0.65712 1.28684 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-3.25863585D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.33224 -0.38702 -0.01284 -0.13301 -0.13695 RFO-DIIS coefs: 0.09950 0.19433 -0.00061 0.04436 Iteration 1 RMS(Cart)= 0.00879114 RMS(Int)= 0.00001115 Iteration 2 RMS(Cart)= 0.00002592 RMS(Int)= 0.00000048 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29347 0.00017 0.00078 0.00001 0.00080 3.29426 R2 3.23234 -0.00006 0.00026 -0.00026 0.00001 3.23234 R3 2.55452 0.00008 0.00039 -0.00006 0.00033 2.55484 R4 2.53297 -0.00008 -0.00055 0.00015 -0.00040 2.53258 R5 2.65816 -0.00012 -0.00029 -0.00007 -0.00037 2.65780 R6 1.83619 -0.00003 -0.00010 -0.00001 -0.00011 1.83608 R7 2.55177 -0.00013 -0.00002 -0.00018 -0.00019 2.55158 R8 2.73120 -0.00004 -0.00063 0.00022 -0.00041 2.73079 R9 2.52986 0.00009 0.00034 -0.00006 0.00028 2.53014 R10 2.44790 -0.00005 -0.00038 0.00014 -0.00025 2.44765 R11 2.59949 0.00009 0.00010 0.00009 0.00019 2.59967 R12 2.49498 0.00004 -0.00001 0.00005 0.00004 2.49503 R13 2.49663 -0.00002 -0.00034 0.00014 -0.00020 2.49643 R14 2.55493 0.00004 0.00009 0.00004 0.00013 2.55506 R15 2.19118 0.00011 -0.00001 0.00006 0.00006 2.19124 R16 2.93530 0.00006 0.00060 -0.00013 0.00047 2.93577 R17 2.91677 0.00000 -0.00026 0.00025 -0.00000 2.91677 R18 2.88455 0.00002 0.00025 -0.00009 0.00016 2.88470 R19 2.88391 -0.00002 0.00022 -0.00021 0.00001 2.88392 R20 2.83503 -0.00003 0.00001 -0.00007 -0.00006 2.83498 R21 2.06064 -0.00005 0.00015 -0.00015 0.00001 2.06064 R22 2.05698 -0.00001 0.00003 -0.00005 -0.00002 2.05696 R23 2.05133 -0.00004 -0.00012 -0.00005 -0.00016 2.05116 R24 2.62713 -0.00004 -0.00032 0.00012 -0.00020 2.62692 R25 2.63051 0.00012 0.00037 -0.00001 0.00036 2.63087 R26 2.05402 0.00004 0.00003 0.00007 0.00010 2.05411 R27 2.05737 -0.00003 -0.00010 0.00001 -0.00010 2.05727 R28 2.05687 -0.00000 -0.00004 0.00001 -0.00002 2.05685 R29 2.60849 -0.00002 -0.00013 0.00004 -0.00010 2.60839 R30 2.62355 -0.00009 -0.00021 -0.00005 -0.00026 2.62329 R31 2.04019 0.00000 -0.00004 0.00004 0.00000 2.04019 R32 2.58631 -0.00004 -0.00014 0.00001 -0.00013 2.58618 R33 2.77127 -0.00002 0.00010 -0.00009 0.00001 2.77128 R34 2.61406 0.00000 0.00019 -0.00011 0.00008 2.61414 R35 2.03878 0.00001 0.00004 -0.00001 0.00004 2.03882 R36 2.61146 0.00008 0.00021 0.00002 0.00023 2.61169 R37 2.04010 0.00001 0.00008 -0.00002 0.00005 2.04016 R38 2.03551 -0.00002 -0.00000 -0.00005 -0.00005 2.03546 R39 2.03391 0.00000 0.00006 -0.00003 0.00004 2.03395 R40 2.64377 0.00003 -0.00006 0.00007 0.00000 2.64377 R41 2.64316 0.00004 0.00033 -0.00013 0.00020 2.64336 R42 2.03539 -0.00002 -0.00001 -0.00003 -0.00004 2.03536 R43 2.60992 0.00003 -0.00008 0.00010 0.00002 2.60994 R44 2.04219 -0.00003 0.00002 -0.00008 -0.00006 2.04214 R45 2.61163 -0.00002 -0.00020 0.00009 -0.00012 2.61152 R46 2.04025 -0.00002 -0.00008 0.00000 -0.00008 2.04017 R47 2.64374 0.00001 0.00018 -0.00009 0.00009 2.64383 R48 2.04136 -0.00001 0.00004 -0.00005 -0.00001 2.04136 R49 2.64138 0.00004 0.00004 0.00005 0.00009 2.64147 R50 2.04163 -0.00001 0.00008 -0.00007 0.00001 2.04164 R51 2.69619 -0.00006 -0.00010 -0.00004 -0.00014 2.69604 A1 1.56057 -0.00004 -0.00016 -0.00008 -0.00024 1.56034 A2 1.86441 -0.00002 0.00003 -0.00016 -0.00013 1.86428 A3 2.09341 -0.00002 -0.00035 0.00008 -0.00026 2.09314 A4 1.91289 -0.00003 0.00005 -0.00011 -0.00006 1.91283 A5 2.26780 0.00005 0.00032 0.00011 0.00043 2.26823 A6 1.95333 -0.00003 0.00030 -0.00022 0.00008 1.95341 A7 1.79046 -0.00000 0.00001 -0.00006 -0.00005 1.79040 A8 1.79200 -0.00012 0.00027 -0.00048 -0.00021 1.79179 A9 1.87178 -0.00002 0.00098 -0.00072 0.00026 1.87204 A10 1.89686 0.00004 0.00018 -0.00001 0.00017 1.89703 A11 1.92967 -0.00004 0.00025 -0.00073 -0.00048 1.92919 A12 1.92186 -0.00004 -0.00114 0.00062 -0.00052 1.92133 A13 1.91276 0.00002 -0.00068 0.00019 -0.00049 1.91228 A14 1.93002 0.00003 0.00042 0.00060 0.00103 1.93105 A15 1.93860 0.00005 0.00044 -0.00018 0.00026 1.93887 A16 1.94816 -0.00001 -0.00034 0.00012 -0.00022 1.94794 A17 1.85479 -0.00004 -0.00064 0.00008 -0.00056 1.85423 A18 1.92390 -0.00005 -0.00007 -0.00023 -0.00030 1.92359 A19 1.91223 0.00002 0.00047 0.00004 0.00051 1.91274 A20 1.88390 0.00003 0.00013 0.00020 0.00033 1.88423 A21 1.92831 0.00004 -0.00016 0.00036 0.00020 1.92851 A22 1.90189 -0.00001 0.00011 -0.00030 -0.00019 1.90170 A23 1.88047 0.00001 0.00049 0.00006 0.00055 1.88102 A24 1.89171 -0.00000 -0.00032 -0.00008 -0.00040 1.89131 A25 1.95380 -0.00001 -0.00008 0.00021 0.00013 1.95392 A26 1.90710 -0.00001 -0.00003 -0.00026 -0.00030 1.90680 A27 2.13784 0.00012 0.00025 0.00045 0.00070 2.13854 A28 2.11133 -0.00008 -0.00010 -0.00040 -0.00050 2.11083 A29 2.03402 -0.00003 -0.00015 -0.00005 -0.00020 2.03382 A30 1.91714 0.00001 -0.00038 0.00022 -0.00016 1.91698 A31 1.92992 -0.00000 0.00020 -0.00011 0.00009 1.93001 A32 1.92174 -0.00001 -0.00001 -0.00003 -0.00004 1.92169 A33 1.90159 -0.00000 0.00016 -0.00006 0.00010 1.90168 A34 1.89803 -0.00001 0.00005 -0.00004 0.00002 1.89805 A35 1.89491 0.00000 -0.00002 0.00002 0.00000 1.89491 A36 1.98681 0.00001 -0.00017 0.00015 -0.00003 1.98679 A37 2.11743 0.00001 0.00034 -0.00013 0.00021 2.11764 A38 2.17893 -0.00002 -0.00017 -0.00002 -0.00018 2.17875 A39 2.07542 0.00003 -0.00016 0.00024 0.00007 2.07549 A40 2.04834 -0.00007 -0.00001 -0.00026 -0.00027 2.04808 A41 2.15939 0.00004 0.00017 0.00002 0.00019 2.15959 A42 2.12929 0.00001 0.00002 0.00004 0.00006 2.12934 A43 2.06023 -0.00002 -0.00056 0.00012 -0.00044 2.05979 A44 2.09365 0.00001 0.00054 -0.00016 0.00038 2.09404 A45 2.00034 -0.00001 -0.00009 0.00000 -0.00009 2.00025 A46 2.07524 0.00005 -0.00008 0.00021 0.00013 2.07537 A47 2.20761 -0.00005 0.00017 -0.00022 -0.00005 2.20756 A48 2.04405 0.00000 0.00012 -0.00005 0.00007 2.04411 A49 2.11343 0.00000 0.00006 -0.00002 0.00005 2.11348 A50 2.12571 -0.00001 -0.00018 0.00007 -0.00011 2.12559 A51 2.06666 0.00001 0.00014 -0.00003 0.00011 2.06677 A52 2.12228 -0.00000 0.00016 -0.00009 0.00008 2.12236 A53 2.09424 -0.00001 -0.00030 0.00011 -0.00019 2.09405 A54 1.92571 0.00009 -0.00020 0.00036 0.00016 1.92587 A55 2.14213 -0.00012 -0.00042 -0.00030 -0.00073 2.14141 A56 2.21531 0.00003 0.00062 -0.00005 0.00057 2.21588 A57 1.92371 0.00006 0.00012 0.00015 0.00027 1.92397 A58 2.10803 -0.00005 0.00013 -0.00023 -0.00010 2.10793 A59 2.25145 -0.00001 -0.00025 0.00009 -0.00017 2.25128 A60 2.06707 0.00002 0.00017 -0.00002 0.00015 2.06722 A61 2.08315 0.00000 0.00014 -0.00006 0.00008 2.08323 A62 2.13296 -0.00002 -0.00031 0.00008 -0.00023 2.13274 A63 2.12411 -0.00003 -0.00006 -0.00007 -0.00013 2.12397 A64 2.08412 0.00003 -0.00013 0.00017 0.00003 2.08416 A65 2.07496 -0.00000 0.00020 -0.00009 0.00010 2.07506 A66 2.00350 0.00007 -0.00014 0.00031 0.00016 2.00366 A67 2.12315 -0.00003 0.00005 -0.00010 -0.00005 2.12310 A68 2.15653 -0.00004 0.00010 -0.00021 -0.00012 2.15641 A69 2.10843 -0.00000 -0.00013 0.00008 -0.00005 2.10838 A70 2.09931 0.00001 0.00001 0.00001 0.00002 2.09933 A71 2.07542 -0.00001 0.00012 -0.00009 0.00003 2.07545 A72 2.10881 0.00002 -0.00014 0.00010 -0.00004 2.10877 A73 2.07352 0.00001 -0.00011 0.00008 -0.00002 2.07349 A74 2.10086 -0.00002 0.00025 -0.00018 0.00006 2.10092 A75 2.09043 -0.00002 -0.00001 -0.00006 -0.00008 2.09035 A76 2.09984 0.00000 0.00005 -0.00002 0.00003 2.09987 A77 2.09291 0.00002 -0.00004 0.00008 0.00004 2.09296 A78 2.08996 -0.00003 -0.00000 -0.00007 -0.00007 2.08989 A79 2.10081 0.00000 0.00006 -0.00002 0.00004 2.10085 A80 2.09242 0.00002 -0.00005 0.00009 0.00003 2.09245 A81 2.09378 0.00003 0.00009 0.00005 0.00014 2.09392 A82 2.09430 -0.00002 -0.00018 -0.00000 -0.00018 2.09412 A83 2.09510 -0.00001 0.00009 -0.00005 0.00004 2.09514 A84 3.14286 -0.00009 0.00148 -0.00226 -0.00078 3.14208 A85 3.14175 0.00002 -0.00004 0.00044 0.00040 3.14214 D1 0.00558 0.00001 0.00030 -0.00016 0.00014 0.00572 D2 -3.13075 0.00000 -0.00002 0.00002 -0.00000 -3.13075 D3 -0.00506 -0.00001 -0.00025 0.00018 -0.00007 -0.00513 D4 3.13508 0.00001 -0.00004 0.00027 0.00024 3.13532 D5 -2.89051 0.00001 0.00136 -0.00110 0.00026 -2.89025 D6 -0.81328 -0.00003 0.00065 -0.00077 -0.00012 -0.81340 D7 1.30811 0.00002 0.00145 -0.00048 0.00096 1.30908 D8 3.02590 0.00001 0.00070 -0.00038 0.00032 3.02622 D9 0.01479 -0.00002 0.00055 -0.00103 -0.00047 0.01432 D10 -1.00816 -0.00003 -0.00267 -0.00048 -0.00315 -1.01131 D11 1.06840 -0.00002 -0.00309 -0.00055 -0.00364 1.06476 D12 3.13571 -0.00004 -0.00279 -0.00099 -0.00378 3.13193 D13 1.97288 -0.00001 -0.00254 0.00030 -0.00223 1.97065 D14 -2.23374 -0.00000 -0.00296 0.00023 -0.00272 -2.23646 D15 -0.16642 -0.00002 -0.00266 -0.00021 -0.00287 -0.16929 D16 -0.02110 0.00001 -0.00068 0.00107 0.00039 -0.02071 D17 3.12803 -0.00001 -0.00100 0.00016 -0.00085 3.12718 D18 -3.01512 -0.00001 -0.00077 0.00034 -0.00043 -3.01555 D19 0.13401 -0.00003 -0.00109 -0.00057 -0.00167 0.13234 D20 -0.00440 -0.00001 -0.00026 0.00009 -0.00017 -0.00457 D21 3.13171 -0.00000 0.00007 -0.00009 -0.00002 3.13169 D22 0.00035 0.00000 0.00006 0.00005 0.00012 0.00047 D23 -3.13819 0.00001 0.00086 -0.00008 0.00078 -3.13741 D24 -0.00412 0.00002 -0.00027 0.00068 0.00041 -0.00371 D25 3.13240 0.00000 -0.00019 0.00029 0.00010 3.13250 D26 0.01715 -0.00000 0.00047 -0.00060 -0.00013 0.01702 D27 -3.13237 0.00002 0.00081 0.00036 0.00117 -3.13120 D28 -0.00798 -0.00001 -0.00012 -0.00007 -0.00019 -0.00816 D29 3.13880 0.00000 -0.00020 0.00033 0.00013 3.13893 D30 -0.93026 0.00006 0.00488 0.00076 0.00564 -0.92462 D31 1.22455 0.00002 0.00487 0.00041 0.00528 1.22984 D32 -3.00890 0.00003 0.00447 0.00076 0.00523 -3.00367 D33 -2.99132 0.00004 0.00472 0.00085 0.00557 -2.98575 D34 -0.83651 0.00001 0.00471 0.00050 0.00521 -0.83130 D35 1.21323 0.00001 0.00431 0.00085 0.00515 1.21838 D36 1.16511 0.00001 0.00537 -0.00043 0.00495 1.17006 D37 -2.96326 -0.00002 0.00536 -0.00078 0.00459 -2.95867 D38 -0.91352 -0.00002 0.00496 -0.00043 0.00453 -0.90899 D39 1.28715 0.00001 0.00118 -0.00003 0.00115 1.28830 D40 -0.79558 0.00001 0.00133 0.00018 0.00151 -0.79407 D41 -2.90021 0.00003 0.00164 0.00043 0.00207 -2.89814 D42 -2.95050 -0.00001 0.00182 -0.00055 0.00127 -2.94923 D43 1.24996 -0.00001 0.00197 -0.00035 0.00163 1.25158 D44 -0.85468 0.00001 0.00228 -0.00009 0.00219 -0.85249 D45 -0.83402 0.00001 0.00049 0.00050 0.00098 -0.83303 D46 -2.91675 0.00001 0.00064 0.00070 0.00134 -2.91541 D47 1.26180 0.00003 0.00095 0.00096 0.00190 1.26370 D48 -3.04190 0.00000 0.00331 -0.00004 0.00327 -3.03862 D49 0.09823 -0.00000 0.00443 -0.00011 0.00432 0.10256 D50 1.18164 0.00003 0.00238 0.00117 0.00354 1.18518 D51 -1.96142 0.00003 0.00350 0.00109 0.00459 -1.95682 D52 -0.94021 0.00005 0.00398 -0.00013 0.00385 -0.93636 D53 2.19992 0.00004 0.00510 -0.00020 0.00490 2.20482 D54 1.12547 -0.00000 0.00094 -0.00047 0.00047 1.12593 D55 -0.97390 -0.00001 0.00086 -0.00047 0.00039 -0.97351 D56 -3.06792 -0.00001 0.00076 -0.00040 0.00036 -3.06756 D57 -1.04318 0.00001 0.00111 -0.00033 0.00078 -1.04240 D58 3.14064 0.00000 0.00103 -0.00032 0.00071 3.14135 D59 1.04662 0.00001 0.00093 -0.00025 0.00067 1.04729 D60 -3.11388 -0.00000 0.00070 -0.00045 0.00025 -3.11362 D61 1.06994 -0.00001 0.00062 -0.00045 0.00018 1.07012 D62 -1.02408 -0.00001 0.00052 -0.00038 0.00014 -1.02393 D63 1.83981 0.00000 0.00376 0.00133 0.00509 1.84491 D64 -1.29591 -0.00000 0.00340 0.00153 0.00493 -1.29098 D65 -2.28025 0.00002 0.00405 0.00101 0.00506 -2.27519 D66 0.86722 0.00002 0.00369 0.00121 0.00489 0.87211 D67 -0.19229 0.00004 0.00465 0.00104 0.00569 -0.18660 D68 2.95517 0.00003 0.00429 0.00124 0.00553 2.96070 D69 0.00425 0.00003 0.00102 0.00044 0.00147 0.00572 D70 3.13758 0.00001 0.00091 0.00010 0.00101 3.13859 D71 -3.13594 0.00004 -0.00006 0.00052 0.00046 -3.13548 D72 -0.00261 0.00001 -0.00017 0.00017 0.00000 -0.00260 D73 -3.13933 -0.00001 -0.00120 0.00002 -0.00118 -3.14051 D74 0.00904 -0.00001 -0.00164 0.00005 -0.00159 0.00745 D75 0.00088 -0.00001 -0.00014 -0.00005 -0.00019 0.00070 D76 -3.13393 -0.00001 -0.00058 -0.00002 -0.00060 -3.13453 D77 3.13584 -0.00002 0.00026 -0.00046 -0.00019 3.13564 D78 -0.00292 -0.00002 0.00022 -0.00041 -0.00018 -0.00311 D79 0.00238 -0.00000 0.00037 -0.00012 0.00025 0.00264 D80 -3.13638 0.00000 0.00033 -0.00007 0.00027 -3.13611 D81 0.00091 0.00000 0.00022 -0.00012 0.00010 0.00101 D82 -3.14090 0.00001 0.00001 0.00017 0.00018 -3.14072 D83 3.13560 0.00000 0.00066 -0.00014 0.00052 3.13612 D84 -0.00621 0.00001 0.00046 0.00014 0.00060 -0.00561 D85 0.00383 0.00000 0.00017 -0.00017 -0.00001 0.00382 D86 -3.13616 -0.00001 -0.00007 -0.00027 -0.00035 -3.13650 D87 -3.14108 -0.00000 -0.00070 -0.00002 -0.00073 3.14137 D88 0.00211 -0.00002 -0.00094 -0.00012 -0.00107 0.00105 D89 -3.04487 -0.00004 0.00132 -0.00193 -0.00061 -3.04548 D90 0.09653 -0.00004 0.00179 -0.00221 -0.00042 0.09611 D91 0.10017 -0.00003 0.00222 -0.00209 0.00014 0.10031 D92 -3.04161 -0.00003 0.00269 -0.00236 0.00033 -3.04128 D93 -3.14108 -0.00000 -0.00009 -0.00011 -0.00020 -3.14128 D94 -0.00040 -0.00001 -0.00029 -0.00006 -0.00035 -0.00075 D95 -0.00234 -0.00001 -0.00005 -0.00016 -0.00021 -0.00255 D96 3.13834 -0.00001 -0.00025 -0.00011 -0.00036 3.13798 D97 3.13949 0.00000 -0.00019 0.00022 0.00003 3.13952 D98 -0.00117 0.00001 0.00001 0.00017 0.00018 -0.00100 D99 -0.00188 -0.00000 0.00001 -0.00006 -0.00005 -0.00193 D100 3.14064 0.00000 0.00021 -0.00011 0.00010 3.14073 D101 -3.13843 -0.00000 0.00058 -0.00026 0.00031 -3.13812 D102 0.01028 -0.00001 0.00061 -0.00042 0.00019 0.01047 D103 0.00336 0.00000 0.00011 0.00001 0.00012 0.00348 D104 -3.13112 -0.00001 0.00015 -0.00014 0.00000 -3.13112 D105 3.13951 0.00000 -0.00055 0.00024 -0.00031 3.13920 D106 -0.00049 0.00000 -0.00034 0.00024 -0.00010 -0.00059 D107 -0.00228 -0.00000 -0.00009 -0.00003 -0.00012 -0.00240 D108 3.14091 0.00000 0.00011 -0.00003 0.00008 3.14100 D109 -0.00228 0.00000 -0.00004 0.00000 -0.00003 -0.00231 D110 -3.14012 -0.00000 -0.00004 -0.00002 -0.00007 -3.14019 D111 3.13230 0.00001 -0.00007 0.00016 0.00009 3.13238 D112 -0.00555 0.00000 -0.00008 0.00013 0.00005 -0.00550 D113 0.00013 0.00000 -0.00000 0.00003 0.00003 0.00016 D114 -3.14049 -0.00000 0.00009 -0.00005 0.00004 -3.14045 D115 3.14010 -0.00000 -0.00021 0.00003 -0.00018 3.13993 D116 -0.00052 -0.00000 -0.00011 -0.00005 -0.00016 -0.00068 D117 0.00008 -0.00000 -0.00006 -0.00000 -0.00006 0.00002 D118 -3.13970 -0.00000 -0.00015 0.00002 -0.00013 -3.13983 D119 3.13794 0.00000 -0.00005 0.00002 -0.00003 3.13791 D120 -0.00184 0.00000 -0.00014 0.00005 -0.00009 -0.00193 D121 0.00099 0.00000 0.00007 -0.00002 0.00006 0.00105 D122 3.14076 0.00000 0.00017 -0.00004 0.00013 3.14089 D123 -3.14157 0.00000 -0.00002 0.00007 0.00005 -3.14152 D124 -0.00179 0.00000 0.00007 0.00004 0.00012 -0.00168 Item Value Threshold Converged? Maximum Force 0.000169 0.000002 NO RMS Force 0.000036 0.000001 NO Maximum Displacement 0.032698 0.000006 NO RMS Displacement 0.008800 0.000004 NO Predicted change in Energy=-1.417588D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746726 -1.559562 2.604527 2 9 0 -3.559543 -0.947602 1.732306 3 9 0 -6.922536 -0.958243 -1.512970 4 8 0 -0.781678 0.317865 -1.211195 5 7 0 -2.188713 1.986900 0.810510 6 7 0 1.565013 -1.043420 0.236950 7 7 0 -1.980959 2.727315 -0.299340 8 7 0 -3.804434 3.455587 0.802276 9 7 0 8.662142 0.768713 -1.747434 10 6 0 -1.503264 -0.183333 -0.112923 11 6 0 -0.863109 -1.544098 0.276969 12 6 0 -1.379654 0.815293 1.057469 13 6 0 -2.968016 -0.395838 -0.486562 14 6 0 -0.774211 -2.474791 -0.929225 15 6 0 0.493207 -1.360758 0.891307 16 6 0 -3.930178 -0.770200 0.444297 17 6 0 -3.405452 -0.219626 -1.796450 18 6 0 2.658285 -0.932911 1.064636 19 6 0 -5.261052 -0.965693 0.134795 20 6 0 -4.732111 -0.405675 -2.160344 21 6 0 -3.284400 2.424328 1.443563 22 6 0 2.399319 -1.176090 2.386274 23 6 0 -5.636472 -0.775862 -1.183028 24 6 0 3.955118 -0.573223 0.481996 25 6 0 -2.975041 3.595172 -0.256375 26 6 0 5.125574 -0.555334 1.248144 27 6 0 4.029848 -0.238502 -0.874115 28 6 0 6.336662 -0.209735 0.681297 29 6 0 5.236209 0.107715 -1.452584 30 6 0 6.398223 0.124482 -0.675858 31 6 0 7.647198 0.480098 -1.266646 32 1 0 -1.516954 -1.983869 1.030732 33 1 0 -0.337210 1.116846 1.142329 34 1 0 -1.704166 0.380689 1.997665 35 1 0 -0.100918 -2.053479 -1.671330 36 1 0 -1.755718 -2.612251 -1.379705 37 1 0 -0.393638 -3.447723 -0.623836 38 1 0 -1.025766 1.253682 -1.304450 39 1 0 -2.676730 0.064731 -2.540554 40 1 0 -5.973285 -1.251528 0.893107 41 1 0 -5.064155 -0.268020 -3.178353 42 1 0 -3.651796 1.973080 2.349974 43 1 0 3.074046 -1.150303 3.224451 44 1 0 -3.097091 4.352484 -1.012451 45 1 0 5.095327 -0.819368 2.295609 46 1 0 3.125831 -0.253320 -1.464112 47 1 0 7.235799 -0.199789 1.279938 48 1 0 5.285322 0.365983 -2.500498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436126 0.000000 3 F 8.725419 4.673505 0.000000 4 O 4.518903 4.240535 6.279304 0.000000 5 N 4.940921 3.367519 6.039992 2.975351 0.000000 6 N 2.557620 5.339133 8.666485 3.075253 4.858217 7 N 5.852352 4.486037 6.282947 2.841690 1.350238 8 N 7.008059 4.506995 5.879185 4.799627 2.183498 9 N 9.328142 12.822788 15.681821 9.469770 11.214638 10 C 3.786951 2.866576 5.650586 1.406445 2.456111 11 C 2.830076 3.121629 6.345374 2.384988 3.809178 12 C 3.543278 2.883595 6.362086 2.398301 1.445071 13 C 4.970754 2.361720 4.124080 2.411336 2.822614 14 C 3.954529 4.144168 6.359448 2.806865 4.993414 15 C 1.743249 4.159659 7.806140 2.977184 4.290227 16 C 5.211825 1.351965 3.580567 3.719891 3.281526 17 C 6.197145 3.606357 3.604968 2.741461 3.625666 18 C 2.533380 6.253589 9.921533 4.310127 5.664209 19 C 6.522703 2.333988 2.340025 4.850154 4.314356 20 C 7.352082 4.101381 2.349976 4.126780 4.584677 21 C 5.785256 3.395436 5.780908 4.212901 1.338890 22 C 1.710483 5.998993 10.106857 5.029158 5.791164 23 C 7.463576 3.583615 1.340181 4.976550 4.847070 24 C 3.971371 7.627160 11.065780 5.108637 6.663994 25 C 6.971915 4.993325 6.155919 4.057494 2.084008 26 C 4.692820 8.707441 12.367014 6.458053 7.755854 27 C 4.962363 8.055750 10.994584 4.855301 6.816222 28 C 6.063682 9.979175 13.460364 7.384487 8.804767 29 C 6.276577 9.413950 12.205531 6.026391 7.986388 30 C 6.748063 10.300763 13.390880 7.202427 8.911417 31 C 8.170845 11.688587 14.642631 8.430619 10.165145 32 H 2.789465 2.395459 6.061571 3.296187 4.033208 33 H 3.236681 3.872137 7.397508 2.524876 2.072477 34 H 3.184294 2.297215 6.430294 3.339418 2.055247 35 H 4.386959 4.976925 6.910795 2.509668 5.181031 36 H 4.821253 3.963514 5.426740 3.092366 5.112408 37 H 3.909975 4.671719 7.043762 3.830825 5.900405 38 H 5.131879 4.526319 6.301427 0.971611 2.522521 39 H 6.389854 4.479007 4.486565 2.328625 3.893908 40 H 6.941353 2.573475 2.603133 5.817548 4.981689 41 H 8.299164 5.180758 2.589110 4.748955 5.409608 42 H 5.647243 2.986706 5.849165 4.864076 2.123853 43 H 2.442993 6.802359 11.063982 6.057811 6.585271 44 H 7.925260 5.986524 6.564173 4.656048 3.121590 45 H 4.421951 8.674130 12.607680 6.937590 7.945936 46 H 4.890832 7.442670 10.073181 3.957126 6.199747 47 H 6.761035 10.830663 14.451091 8.411519 9.686248 48 H 7.097032 9.893117 12.319114 6.202669 8.333747 6 7 8 9 10 6 N 0.000000 7 N 5.203841 0.000000 8 N 7.027917 2.251444 0.000000 9 N 7.588863 10.918273 13.005223 0.000000 10 C 3.205696 2.955471 4.401671 10.339898 0.000000 11 C 2.479527 4.452717 5.824448 10.008880 1.553543 12 C 3.577587 2.420398 3.593861 10.426279 1.543487 13 C 4.635859 3.280765 4.146586 11.756128 1.526520 14 C 2.980060 5.377258 6.881114 10.011719 2.539419 15 C 1.295243 4.924579 6.455605 8.844721 2.526007 16 C 5.505884 4.072476 4.242786 12.873944 2.558284 17 C 5.433127 3.599303 4.518823 12.108098 2.540452 18 C 1.375689 6.064673 7.816296 6.844673 4.389420 19 C 6.827271 4.958406 4.702657 14.156492 3.846351 20 C 6.768124 4.565939 4.954498 13.451977 3.829728 21 C 6.082597 2.197378 1.321053 12.475711 3.520651 22 C 2.309386 6.452591 7.902407 7.751951 4.739379 23 C 7.345019 5.139643 5.020255 14.392866 4.310408 24 C 2.448211 6.836742 8.748974 5.378403 5.504533 25 C 6.509377 1.320311 1.352080 12.067980 4.057561 26 C 3.733408 7.979555 9.799558 4.820156 6.777343 27 C 2.820952 6.727275 8.822276 4.820302 5.585498 28 C 4.864269 8.875287 10.783833 3.501992 7.880097 29 C 4.202060 7.764005 9.900801 3.501553 6.877492 30 C 5.055406 8.782208 10.833991 2.586239 7.927493 31 C 6.447859 9.934136 12.011405 1.159554 9.246739 32 H 3.318592 4.917280 5.905289 10.904536 2.133088 33 H 3.017435 2.715497 4.196068 9.458343 2.150769 34 H 3.976900 3.295375 3.910892 11.028901 2.193870 35 H 2.727101 5.317226 7.084107 9.206616 2.809387 36 H 4.012737 5.452420 6.765865 10.958921 2.751020 37 H 3.218375 6.384041 7.830902 10.052261 3.485477 38 H 3.790083 2.023421 4.124037 9.710149 1.926851 39 H 5.189885 3.549153 4.893274 11.388356 2.707757 40 H 7.569662 5.761231 5.183541 15.008316 4.704702 41 H 7.497426 5.173668 5.594422 13.839565 4.699359 42 H 6.385862 3.221713 2.148603 13.033507 3.915631 43 H 3.348696 7.280528 8.625233 7.721986 5.746726 44 H 7.239613 2.096534 2.144294 12.315160 4.891121 45 H 4.092846 8.329858 9.985541 5.620530 7.053154 46 H 2.440086 6.026622 8.180531 5.636981 4.822772 47 H 5.827293 9.798504 11.639445 3.483882 8.849382 48 H 4.829155 7.951089 10.152716 3.483132 7.217144 11 12 13 14 15 11 C 0.000000 12 C 2.538252 0.000000 13 C 2.516370 2.524632 0.000000 14 C 1.526106 3.890780 3.054632 0.000000 15 C 1.500206 2.875834 3.848333 2.482288 0.000000 16 C 3.167622 3.065117 1.390108 3.840875 4.484965 17 C 3.537909 3.649626 1.392195 3.572293 4.870910 18 C 3.659806 4.400138 5.860881 4.258509 2.213742 19 C 4.438093 4.369038 2.443119 4.851933 5.817206 20 C 4.712290 4.804587 2.431804 4.632695 6.126068 21 C 4.792910 2.523117 3.432028 5.994375 5.376075 22 C 3.902311 4.473474 6.137612 4.769744 2.429463 23 C 5.050423 5.066765 2.783907 5.156778 6.497533 24 C 4.919344 5.542467 6.992808 5.289051 3.573874 25 C 5.581828 3.463982 3.997649 6.491597 6.156880 26 C 6.146962 6.650786 8.278940 6.575158 4.715385 27 C 5.193323 5.839881 7.010354 5.299340 4.109015 28 C 7.333533 7.793184 9.379529 7.634708 5.959440 29 C 6.551451 7.111306 8.276235 6.562650 5.490564 30 C 7.511256 7.998563 9.382591 7.633100 6.287380 31 C 8.882873 9.327267 10.679821 8.931144 7.695784 32 H 1.090445 2.802655 2.632414 2.152697 2.109136 33 H 2.847111 1.088496 3.444219 4.169192 2.625096 34 H 2.715322 1.085429 2.893388 4.193479 3.014153 35 H 2.153201 4.160693 3.517343 1.086989 2.720286 36 H 2.163856 4.222475 2.679525 1.088662 3.432403 37 H 2.157694 4.687464 3.995031 1.088437 2.727192 38 H 3.217906 2.428186 2.676228 3.755740 3.736834 39 H 3.716987 3.897630 2.125054 3.558811 4.884485 40 H 5.155495 5.039862 3.415747 5.643371 6.467415 41 H 5.587165 5.717631 3.414070 5.322784 6.974273 42 H 4.944155 2.858963 3.758360 6.230345 5.515727 43 H 4.933954 5.328679 7.130733 5.815185 3.485481 44 H 6.436067 4.443634 4.779099 7.212100 7.011111 45 H 6.332700 6.791942 8.540337 6.898656 4.841970 46 H 4.539725 5.272542 6.173402 4.520106 3.702043 47 H 8.270756 8.677897 10.357452 8.614887 6.852840 48 H 7.011842 7.568547 8.529590 6.874360 6.119668 16 17 18 19 20 16 C 0.000000 17 C 2.366308 0.000000 18 C 6.619602 6.742662 0.000000 19 C 1.380302 2.780211 7.973805 0.000000 20 C 2.749569 1.388185 8.080620 2.420963 0.000000 21 C 3.408895 4.183638 6.835944 4.136698 4.805510 22 C 6.633141 7.218405 1.368550 7.987159 8.492501 23 C 2.357893 2.379734 8.595327 1.383342 1.382047 24 C 7.887846 7.713257 1.466500 9.231055 9.081739 25 C 4.523240 4.136396 7.347310 5.116674 4.766463 26 C 9.093898 9.064251 2.502749 10.454182 10.431401 27 C 8.085971 7.492312 2.474297 9.373768 8.857440 28 C 10.284857 10.052269 3.768341 11.635167 11.429394 29 C 9.401677 8.654692 3.750332 10.670729 10.006592 30 C 10.427419 9.873509 4.258467 11.738157 11.241401 31 C 11.769715 11.087442 5.685132 13.064350 12.443093 32 H 2.764154 3.830396 4.305610 3.982167 4.796967 33 H 4.117962 4.453839 3.630500 5.440249 5.704461 34 H 2.948326 4.201197 4.650491 4.234910 5.203447 35 H 4.559157 3.781351 4.044055 5.574257 4.939872 36 H 3.383549 2.935975 5.317744 4.158392 3.786461 37 H 4.562582 4.568004 4.299936 5.516132 5.516997 38 H 3.948395 2.841761 4.895507 4.993466 4.150061 39 H 3.343288 1.079623 6.515755 3.859791 2.142529 40 H 2.146484 3.859055 8.639151 1.078895 3.402873 41 H 3.829057 2.159466 8.836351 3.391529 1.079604 42 H 3.351819 4.696965 7.064984 4.016605 5.212344 43 H 7.545388 8.249818 2.210185 8.891226 9.512443 44 H 5.390551 4.649079 8.085421 5.855076 5.160526 45 H 9.213550 9.453458 2.732647 10.580411 10.798388 46 H 7.327786 6.539819 2.659889 8.567600 7.890196 47 H 11.211721 11.077038 4.640847 12.572559 12.454268 48 H 9.741056 8.738888 4.615044 10.951900 10.052866 21 22 23 24 25 21 C 0.000000 22 C 6.793848 0.000000 23 C 4.761558 8.801934 0.000000 24 C 7.894336 2.531844 9.737143 0.000000 25 C 2.087191 7.657172 5.200754 8.120826 0.000000 26 C 8.924361 3.018798 11.035436 1.399025 9.225521 27 C 8.121608 3.764019 9.686171 1.398807 8.009190 28 C 10.004207 4.398120 12.130628 2.417353 10.102690 29 C 9.292746 4.942967 10.911853 2.418153 9.000994 30 C 10.175186 5.201862 12.078978 2.792164 10.003985 31 C 11.429133 6.605075 13.343174 4.218849 11.115587 32 H 4.767231 4.222227 4.830159 5.677553 5.908330 33 H 3.238236 3.780682 6.088662 4.660092 3.880286 34 H 2.642087 4.406038 5.188203 5.935882 4.126587 35 H 6.315684 4.846148 5.702025 4.824873 6.493838 36 H 5.972841 5.788739 4.297819 6.343281 6.425007 37 H 6.863791 4.692727 5.910909 5.328911 7.510063 38 H 3.744785 5.590747 5.039087 5.598051 3.221911 39 H 4.670133 7.181891 3.362966 7.316024 4.215504 40 H 4.587485 8.505042 2.156395 9.960035 5.813887 41 H 5.637231 9.353775 2.137000 9.738510 5.275093 42 H 1.077119 6.821626 4.896706 8.236391 3.143602 43 H 7.508620 1.076318 9.769298 2.937749 8.439617 44 H 3.128079 8.504528 5.725163 8.730957 1.077065 45 H 9.025927 2.721016 11.281592 2.156352 9.546288 46 H 7.530964 4.025518 8.782369 2.139484 7.313696 47 H 10.843769 5.056548 13.118438 3.396915 11.001056 48 H 9.655699 5.881118 11.060068 3.398061 9.148625 26 27 28 29 30 26 C 0.000000 27 C 2.409353 0.000000 28 C 1.381119 2.782360 0.000000 29 C 2.783129 1.381954 2.421821 0.000000 30 C 2.404906 2.404218 1.399057 1.397806 0.000000 31 C 3.708757 3.708866 2.447010 2.446653 1.426685 32 H 6.797879 6.118967 8.059091 7.493116 8.367056 33 H 5.713965 4.997421 6.820040 6.230162 7.046748 34 H 6.934210 6.442782 8.169231 7.755484 8.535928 35 H 6.171222 4.581803 7.097653 5.762251 6.926277 36 H 7.647789 6.274001 8.689443 7.502704 8.629708 37 H 6.506298 5.470737 7.581878 6.709928 7.674160 38 H 6.901251 5.288765 7.764672 6.367693 7.535638 39 H 8.695669 6.917164 9.575849 7.987498 9.264741 40 H 11.126338 10.208426 12.355767 11.532673 12.546285 41 H 11.113370 9.381432 12.036566 10.450691 11.738937 42 H 9.200496 8.619368 10.359462 9.845591 10.657197 43 H 2.910076 4.306180 4.242283 5.303981 5.280875 44 H 9.839166 8.478770 10.615004 9.362460 10.399532 45 H 1.080653 3.394083 2.125692 3.863713 3.379054 46 H 3.383270 1.079612 3.861880 2.141068 3.387127 47 H 2.140204 3.862586 1.080240 3.399941 2.152168 48 H 3.863504 2.141667 3.400086 1.080389 2.150856 31 32 33 34 35 31 C 0.000000 32 H 9.763747 0.000000 33 H 8.364173 3.319440 0.000000 34 H 9.905232 2.561473 1.772595 0.000000 35 H 8.161868 3.051416 4.245406 4.685840 0.000000 36 H 9.899002 2.502414 4.720062 4.512978 1.770772 37 H 8.971958 2.478367 4.894672 4.821461 1.768289 38 H 8.707477 4.021950 2.545498 3.482285 3.453586 39 H 10.410517 4.277374 4.488198 4.652004 3.446327 40 H 13.898943 4.518202 6.118549 4.702080 6.457875 41 H 12.876055 5.765689 6.552110 6.204958 5.485681 42 H 11.957265 4.685659 3.630154 2.540294 6.707667 43 H 6.613765 5.156017 4.594765 5.165293 5.904642 44 H 11.423647 6.842573 4.767533 5.174572 7.102643 45 H 4.570593 6.832147 5.881449 6.911007 6.652864 46 H 4.584720 5.547477 4.545717 5.976181 3.700732 47 H 2.667694 8.936203 7.687843 8.987494 8.122411 48 H 2.667184 8.016380 6.741428 8.311836 5.962625 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.934963 4.792289 0.000000 39 H 3.059749 4.606914 2.380596 0.000000 40 H 4.980472 6.185212 5.965172 4.938607 0.000000 41 H 4.435798 6.200790 4.704856 2.493453 4.286093 42 H 6.207324 6.988866 4.557234 5.339458 4.232006 43 H 6.830971 5.666770 6.564949 8.233044 9.343426 44 H 7.102231 8.264558 3.738746 4.571282 6.580927 45 H 7.978670 6.749825 7.397685 9.196465 11.165480 46 H 5.422287 4.826690 4.419537 5.910127 9.452344 47 H 9.681996 8.507745 8.777534 10.626587 13.256534 48 H 7.726726 7.093433 6.484471 7.967850 11.869672 41 42 43 44 45 41 H 0.000000 42 H 6.130228 0.000000 43 H 10.392527 7.467073 0.000000 44 H 5.468961 4.156340 9.290583 0.000000 45 H 11.553498 9.182205 2.248965 10.237530 0.000000 46 H 8.367479 8.089520 4.773875 7.755139 4.281918 47 H 13.083190 11.153746 4.690927 11.521582 2.448894 48 H 10.391011 10.294752 6.321701 9.400601 4.944067 46 47 48 46 H 0.000000 47 H 4.942116 0.000000 48 H 2.474072 4.291405 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899871 0.0620815 0.0603314 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.6034937076 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.5636741456 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125083.chk" B after Tr= -0.000456 0.000633 0.001022 Rot= 1.000000 -0.000217 0.000005 -0.000008 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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 618. Iteration 1 A*A^-1 deviation from orthogonality is 3.31D-15 for 1613 989. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 482. Iteration 1 A^-1*A deviation from orthogonality is 3.25D-15 for 2606 2154. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55926983 A.U. after 9 cycles NFock= 9 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 0.000041092 -0.000004248 0.000007497 2 9 0.000054609 -0.000017497 -0.000034657 3 9 -0.000049801 -0.000008234 -0.000018685 4 8 0.000021199 0.000031848 0.000006502 5 7 -0.000046420 0.000030577 0.000015325 6 7 -0.000004782 0.000064977 -0.000057224 7 7 -0.000023469 -0.000030945 0.000008483 8 7 -0.000059214 0.000059882 0.000006611 9 7 0.000041325 0.000021815 -0.000008039 10 6 -0.000043442 -0.000014125 0.000023572 11 6 -0.000000276 -0.000016928 -0.000012589 12 6 0.000012787 -0.000034258 -0.000015588 13 6 0.000028765 -0.000001495 0.000039071 14 6 0.000004757 0.000028241 0.000045141 15 6 -0.000015752 -0.000049732 0.000002245 16 6 0.000040240 0.000016436 -0.000016896 17 6 -0.000003072 -0.000004610 -0.000004491 18 6 0.000059995 0.000018730 0.000000378 19 6 -0.000066830 -0.000010669 -0.000042736 20 6 0.000003358 0.000018835 -0.000018638 21 6 0.000039931 -0.000053236 -0.000016125 22 6 -0.000040598 -0.000026277 -0.000018389 23 6 0.000068271 -0.000004132 0.000081296 24 6 -0.000060912 0.000004369 -0.000034661 25 6 0.000047227 -0.000000630 -0.000010021 26 6 -0.000025465 0.000005948 0.000019155 27 6 0.000000933 -0.000050284 0.000092830 28 6 0.000053605 0.000013904 -0.000034159 29 6 0.000021592 0.000024653 -0.000054996 30 6 0.000002231 -0.000001121 0.000049528 31 6 -0.000047946 -0.000019506 -0.000003427 32 1 -0.000011523 0.000029022 0.000001081 33 1 -0.000000603 -0.000013049 -0.000010655 34 1 -0.000013361 0.000003828 0.000049274 35 1 -0.000000871 -0.000005963 -0.000007766 36 1 -0.000012066 0.000002956 -0.000012093 37 1 0.000001710 -0.000004688 0.000002644 38 1 0.000010080 0.000007689 -0.000004500 39 1 -0.000015457 -0.000005626 -0.000011866 40 1 0.000009127 -0.000001662 0.000001461 41 1 0.000009829 -0.000000673 0.000003727 42 1 0.000007187 -0.000005155 -0.000000629 43 1 -0.000016900 -0.000018648 0.000001687 44 1 -0.000007264 0.000002572 0.000010259 45 1 0.000010136 0.000013598 -0.000014473 46 1 -0.000006648 0.000005774 -0.000015500 47 1 -0.000012558 -0.000000303 -0.000004713 48 1 -0.000004754 -0.000001957 0.000015748 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092830 RMS 0.000028530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000117951 RMS 0.000022232 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= -1.56D-06 DEPred=-1.42D-06 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 2.48D-02 DXNew= 8.4853D-01 7.4398D-02 Trust test= 1.10D+00 RLast= 2.48D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00161 0.00400 0.00464 0.00604 0.00817 Eigenvalues --- 0.00972 0.01082 0.01327 0.01549 0.01712 Eigenvalues --- 0.01735 0.01764 0.01784 0.01852 0.02030 Eigenvalues --- 0.02114 0.02121 0.02181 0.02185 0.02202 Eigenvalues --- 0.02223 0.02226 0.02231 0.02238 0.02255 Eigenvalues --- 0.02260 0.02284 0.02292 0.02314 0.02320 Eigenvalues --- 0.02332 0.02374 0.02453 0.02527 0.02572 Eigenvalues --- 0.02623 0.03158 0.03986 0.04730 0.04862 Eigenvalues --- 0.05503 0.05666 0.05694 0.05749 0.05926 Eigenvalues --- 0.06713 0.06929 0.07983 0.09269 0.12869 Eigenvalues --- 0.15472 0.15615 0.15972 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16003 Eigenvalues --- 0.16005 0.16012 0.16061 0.16479 0.16824 Eigenvalues --- 0.17805 0.18411 0.18967 0.22023 0.22364 Eigenvalues --- 0.22415 0.22843 0.23163 0.23578 0.23942 Eigenvalues --- 0.24156 0.24526 0.24786 0.24931 0.24989 Eigenvalues --- 0.24998 0.25079 0.25338 0.25482 0.26509 Eigenvalues --- 0.27384 0.28186 0.29143 0.29664 0.30506 Eigenvalues --- 0.31519 0.32588 0.33488 0.33877 0.34894 Eigenvalues --- 0.34958 0.34979 0.35093 0.35255 0.35813 Eigenvalues --- 0.35864 0.35933 0.35940 0.36020 0.36060 Eigenvalues --- 0.36143 0.36224 0.36337 0.36463 0.36489 Eigenvalues --- 0.36809 0.40571 0.41345 0.42151 0.42911 Eigenvalues --- 0.43471 0.44257 0.45970 0.46109 0.46889 Eigenvalues --- 0.47145 0.47352 0.47921 0.48047 0.48302 Eigenvalues --- 0.48629 0.49018 0.49505 0.51459 0.52556 Eigenvalues --- 0.53266 0.53718 0.55746 0.57802 0.60830 Eigenvalues --- 0.65013 0.66151 1.28359 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-2.07106315D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.22837 0.37804 -0.02176 -0.73768 -0.07855 RFO-DIIS coefs: 0.19523 -0.04135 0.02632 0.02416 0.02720 Iteration 1 RMS(Cart)= 0.00493819 RMS(Int)= 0.00000785 Iteration 2 RMS(Cart)= 0.00001328 RMS(Int)= 0.00000030 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29426 -0.00000 0.00065 -0.00032 0.00033 3.29459 R2 3.23234 -0.00005 0.00003 -0.00010 -0.00007 3.23227 R3 2.55484 -0.00002 0.00013 -0.00007 0.00006 2.55490 R4 2.53258 0.00005 -0.00029 0.00019 -0.00010 2.53247 R5 2.65780 0.00003 -0.00033 0.00024 -0.00010 2.65770 R6 1.83608 0.00000 -0.00010 0.00009 -0.00001 1.83607 R7 2.55158 -0.00002 -0.00024 0.00013 -0.00010 2.55148 R8 2.73079 0.00004 -0.00043 0.00038 -0.00005 2.73074 R9 2.53014 -0.00003 0.00027 -0.00021 0.00007 2.53020 R10 2.44765 0.00004 -0.00019 0.00011 -0.00008 2.44758 R11 2.59967 0.00003 0.00017 -0.00007 0.00010 2.59977 R12 2.49503 -0.00001 0.00002 -0.00000 0.00001 2.49504 R13 2.49643 0.00006 -0.00024 0.00022 -0.00002 2.49641 R14 2.55506 0.00002 0.00013 -0.00009 0.00005 2.55511 R15 2.19124 0.00004 0.00006 -0.00002 0.00003 2.19127 R16 2.93577 -0.00002 0.00042 -0.00024 0.00018 2.93595 R17 2.91677 -0.00002 -0.00024 0.00016 -0.00009 2.91668 R18 2.88470 -0.00007 0.00043 -0.00045 -0.00003 2.88468 R19 2.88392 -0.00004 0.00014 -0.00018 -0.00004 2.88388 R20 2.83498 -0.00002 0.00001 -0.00005 -0.00005 2.83493 R21 2.06064 -0.00000 -0.00002 -0.00001 -0.00002 2.06062 R22 2.05696 -0.00000 -0.00000 -0.00001 -0.00001 2.05695 R23 2.05116 0.00004 -0.00016 0.00017 0.00001 2.05117 R24 2.62692 -0.00008 -0.00011 -0.00003 -0.00014 2.62678 R25 2.63087 0.00001 0.00036 -0.00024 0.00012 2.63098 R26 2.05411 -0.00000 0.00005 -0.00004 0.00001 2.05412 R27 2.05727 0.00001 -0.00016 0.00012 -0.00004 2.05723 R28 2.05685 0.00001 -0.00007 0.00006 -0.00001 2.05684 R29 2.60839 0.00003 -0.00014 0.00013 -0.00002 2.60837 R30 2.62329 -0.00001 -0.00013 0.00006 -0.00007 2.62322 R31 2.04019 -0.00000 -0.00006 0.00005 -0.00001 2.04018 R32 2.58618 0.00001 -0.00009 0.00006 -0.00003 2.58615 R33 2.77128 -0.00003 0.00015 -0.00016 -0.00000 2.77128 R34 2.61414 -0.00004 0.00018 -0.00016 0.00002 2.61416 R35 2.03882 -0.00000 0.00006 -0.00005 0.00001 2.03883 R36 2.61169 0.00003 0.00013 -0.00004 0.00009 2.61178 R37 2.04016 -0.00001 0.00008 -0.00007 0.00001 2.04017 R38 2.03546 -0.00001 -0.00006 0.00004 -0.00002 2.03544 R39 2.03395 -0.00001 0.00006 -0.00007 -0.00000 2.03394 R40 2.64377 0.00002 0.00009 -0.00004 0.00005 2.64382 R41 2.64336 -0.00006 0.00042 -0.00039 0.00003 2.64339 R42 2.03536 -0.00000 -0.00006 0.00004 -0.00001 2.03535 R43 2.60994 0.00003 -0.00012 0.00013 0.00001 2.60995 R44 2.04214 -0.00002 -0.00005 0.00001 -0.00004 2.04209 R45 2.61152 0.00003 -0.00021 0.00019 -0.00002 2.61150 R46 2.04017 0.00001 -0.00017 0.00013 -0.00004 2.04014 R47 2.64383 -0.00003 0.00026 -0.00024 0.00002 2.64385 R48 2.04136 -0.00001 0.00002 -0.00004 -0.00002 2.04134 R49 2.64147 0.00001 0.00009 -0.00007 0.00002 2.64149 R50 2.04164 -0.00002 0.00007 -0.00008 -0.00001 2.04163 R51 2.69604 -0.00000 -0.00023 0.00016 -0.00007 2.69598 A1 1.56034 -0.00000 -0.00014 0.00004 -0.00010 1.56024 A2 1.86428 0.00002 -0.00068 0.00071 0.00003 1.86431 A3 2.09314 -0.00003 -0.00030 0.00025 -0.00005 2.09310 A4 1.91283 -0.00000 0.00023 -0.00028 -0.00005 1.91278 A5 2.26823 0.00003 0.00022 -0.00001 0.00020 2.26844 A6 1.95341 -0.00003 0.00011 -0.00008 0.00002 1.95343 A7 1.79040 0.00002 -0.00040 0.00044 0.00004 1.79045 A8 1.79179 -0.00003 -0.00030 0.00023 -0.00007 1.79172 A9 1.87204 0.00001 -0.00008 0.00007 -0.00002 1.87202 A10 1.89703 -0.00003 -0.00020 0.00034 0.00013 1.89716 A11 1.92919 0.00004 0.00051 -0.00023 0.00028 1.92947 A12 1.92133 0.00004 -0.00012 0.00019 0.00007 1.92140 A13 1.91228 -0.00005 -0.00021 -0.00004 -0.00025 1.91202 A14 1.93105 -0.00000 0.00011 -0.00031 -0.00020 1.93085 A15 1.93887 0.00001 0.00002 -0.00000 0.00001 1.93888 A16 1.94794 0.00002 -0.00028 0.00025 -0.00003 1.94791 A17 1.85423 -0.00002 -0.00026 0.00010 -0.00016 1.85407 A18 1.92359 -0.00002 -0.00021 0.00008 -0.00013 1.92346 A19 1.91274 0.00000 0.00025 -0.00015 0.00010 1.91284 A20 1.88423 0.00001 0.00052 -0.00030 0.00022 1.88445 A21 1.92851 -0.00005 -0.00046 0.00036 -0.00009 1.92842 A22 1.90170 0.00002 -0.00009 0.00010 0.00001 1.90171 A23 1.88102 0.00000 0.00031 -0.00026 0.00006 1.88108 A24 1.89131 -0.00001 0.00040 -0.00032 0.00009 1.89140 A25 1.95392 0.00004 -0.00008 0.00009 0.00001 1.95393 A26 1.90680 -0.00001 -0.00010 0.00002 -0.00008 1.90672 A27 2.13854 -0.00012 0.00013 -0.00025 -0.00012 2.13842 A28 2.11083 0.00011 0.00001 0.00012 0.00013 2.11096 A29 2.03382 0.00001 -0.00015 0.00013 -0.00002 2.03380 A30 1.91698 0.00002 0.00016 -0.00009 0.00007 1.91705 A31 1.93001 -0.00000 -0.00004 0.00002 -0.00002 1.92998 A32 1.92169 -0.00001 -0.00013 0.00006 -0.00007 1.92162 A33 1.90168 -0.00001 0.00010 -0.00005 0.00005 1.90173 A34 1.89805 -0.00000 -0.00005 0.00001 -0.00004 1.89800 A35 1.89491 0.00000 -0.00003 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-2.94923 0.00001 0.00018 0.00024 0.00042 -2.94881 D43 1.25158 0.00002 0.00032 0.00009 0.00041 1.25200 D44 -0.85249 0.00001 0.00022 0.00022 0.00044 -0.85205 D45 -0.83303 -0.00003 -0.00009 0.00011 0.00002 -0.83301 D46 -2.91541 -0.00002 0.00004 -0.00003 0.00001 -2.91540 D47 1.26370 -0.00003 -0.00006 0.00009 0.00004 1.26374 D48 -3.03862 -0.00001 -0.00018 -0.00004 -0.00022 -3.03884 D49 0.10256 -0.00000 0.00031 -0.00027 0.00004 0.10259 D50 1.18518 -0.00002 -0.00025 0.00004 -0.00021 1.18497 D51 -1.95682 -0.00001 0.00024 -0.00020 0.00004 -1.95678 D52 -0.93636 -0.00003 -0.00003 0.00003 -0.00000 -0.93636 D53 2.20482 -0.00002 0.00046 -0.00021 0.00026 2.20507 D54 1.12593 0.00001 0.00014 -0.00016 -0.00002 1.12592 D55 -0.97351 0.00001 -0.00005 -0.00006 -0.00011 -0.97362 D56 -3.06756 0.00001 0.00010 -0.00016 -0.00007 -3.06763 D57 -1.04240 -0.00000 0.00064 -0.00054 0.00010 -1.04229 D58 3.14135 -0.00000 0.00045 -0.00044 0.00001 3.14136 D59 1.04729 -0.00000 0.00059 -0.00054 0.00005 1.04735 D60 -3.11362 -0.00001 -0.00002 -0.00013 -0.00015 -3.11377 D61 1.07012 -0.00001 -0.00021 -0.00003 -0.00024 1.06988 D62 -1.02393 -0.00000 -0.00007 -0.00013 -0.00020 -1.02413 D63 1.84491 0.00000 -0.00206 0.00038 -0.00168 1.84323 D64 -1.29098 0.00001 -0.00244 0.00071 -0.00174 -1.29272 D65 -2.27519 0.00001 -0.00239 0.00061 -0.00178 -2.27697 D66 0.87211 0.00002 -0.00277 0.00094 -0.00184 0.87027 D67 -0.18660 0.00001 -0.00190 0.00030 -0.00160 -0.18820 D68 2.96070 0.00001 -0.00228 0.00062 -0.00166 2.95904 D69 0.00572 -0.00001 0.00045 -0.00031 0.00014 0.00585 D70 3.13859 0.00000 0.00028 -0.00006 0.00021 3.13881 D71 -3.13548 -0.00002 -0.00002 -0.00009 -0.00011 -3.13559 D72 -0.00260 -0.00001 -0.00019 0.00016 -0.00003 -0.00264 D73 -3.14051 -0.00000 -0.00048 0.00030 -0.00019 -3.14070 D74 0.00745 -0.00000 -0.00078 0.00057 -0.00022 0.00723 D75 0.00070 0.00001 -0.00003 0.00008 0.00005 0.00075 D76 -3.13453 0.00001 -0.00032 0.00035 0.00002 -3.13451 D77 3.13564 0.00002 0.00011 -0.00002 0.00010 3.13574 D78 -0.00311 0.00001 0.00003 0.00004 0.00006 -0.00304 D79 0.00264 -0.00000 0.00028 -0.00026 0.00002 0.00266 D80 -3.13611 -0.00000 0.00020 -0.00021 -0.00001 -3.13612 D81 0.00101 -0.00001 0.00014 -0.00019 -0.00006 0.00096 D82 -3.14072 -0.00000 0.00001 0.00005 0.00006 -3.14066 D83 3.13612 -0.00001 0.00044 -0.00047 -0.00003 3.13609 D84 -0.00561 0.00000 0.00031 -0.00022 0.00009 -0.00552 D85 0.00382 0.00000 0.00024 -0.00008 0.00016 0.00399 D86 -3.13650 -0.00001 -0.00079 -0.00001 -0.00079 -3.13730 D87 3.14137 0.00001 0.00024 0.00032 0.00055 -3.14126 D88 0.00105 -0.00000 -0.00079 0.00039 -0.00040 0.00064 D89 -3.04548 -0.00003 -0.00528 -0.00028 -0.00557 -3.05105 D90 0.09611 -0.00003 -0.00510 -0.00062 -0.00572 0.09039 D91 0.10031 -0.00003 -0.00528 -0.00069 -0.00597 0.09434 D92 -3.04128 -0.00004 -0.00509 -0.00103 -0.00613 -3.04741 D93 -3.14128 -0.00000 -0.00008 0.00002 -0.00007 -3.14134 D94 -0.00075 0.00000 -0.00016 0.00013 -0.00003 -0.00077 D95 -0.00255 0.00000 0.00000 -0.00004 -0.00003 -0.00259 D96 3.13798 0.00001 -0.00007 0.00008 0.00001 3.13799 D97 3.13952 0.00000 -0.00011 0.00020 0.00009 3.13961 D98 -0.00100 -0.00000 -0.00004 0.00008 0.00004 -0.00095 D99 -0.00193 -0.00000 0.00001 -0.00004 -0.00003 -0.00196 D100 3.14073 -0.00001 0.00009 -0.00016 -0.00007 3.14066 D101 -3.13812 -0.00001 -0.00002 -0.00031 -0.00034 -3.13845 D102 0.01047 -0.00001 -0.00049 -0.00022 -0.00071 0.00976 D103 0.00348 -0.00000 -0.00021 0.00002 -0.00018 0.00329 D104 -3.13112 -0.00000 -0.00068 0.00012 -0.00056 -3.13167 D105 3.13920 0.00001 0.00003 0.00027 0.00030 3.13950 D106 -0.00059 0.00001 0.00006 0.00019 0.00025 -0.00035 D107 -0.00240 0.00000 0.00021 -0.00006 0.00015 -0.00225 D108 3.14100 -0.00000 0.00023 -0.00014 0.00010 3.14109 D109 -0.00231 0.00000 0.00008 0.00001 0.00009 -0.00222 D110 -3.14019 0.00000 -0.00011 0.00004 -0.00007 -3.14025 D111 3.13238 0.00000 0.00054 -0.00009 0.00046 3.13284 D112 -0.00550 0.00000 0.00036 -0.00005 0.00030 -0.00519 D113 0.00016 0.00000 -0.00009 0.00007 -0.00002 0.00014 D114 -3.14045 -0.00000 -0.00014 -0.00002 -0.00015 -3.14060 D115 3.13993 0.00000 -0.00011 0.00014 0.00003 3.13996 D116 -0.00068 -0.00000 -0.00016 0.00006 -0.00010 -0.00078 D117 0.00002 0.00000 0.00005 -0.00001 0.00004 0.00006 D118 -3.13983 0.00000 -0.00003 0.00005 0.00001 -3.13982 D119 3.13791 0.00000 0.00024 -0.00004 0.00020 3.13811 D120 -0.00193 0.00000 0.00015 0.00001 0.00017 -0.00177 D121 0.00105 -0.00000 -0.00005 -0.00003 -0.00008 0.00097 D122 3.14089 -0.00000 0.00004 -0.00008 -0.00005 3.14085 D123 -3.14152 0.00000 0.00000 0.00005 0.00006 -3.14147 D124 -0.00168 0.00000 0.00009 -0.00000 0.00009 -0.00159 Item Value Threshold Converged? Maximum Force 0.000118 0.000002 NO RMS Force 0.000022 0.000001 NO Maximum Displacement 0.031935 0.000006 NO RMS Displacement 0.004938 0.000004 NO Predicted change in Energy=-7.368711D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747215 -1.556476 2.604737 2 9 0 -3.560039 -0.949973 1.730715 3 9 0 -6.920754 -0.960545 -1.516971 4 8 0 -0.781072 0.321656 -1.208674 5 7 0 -2.192164 1.986661 0.813740 6 7 0 1.565478 -1.042505 0.236553 7 7 0 -1.984099 2.728697 -0.294901 8 7 0 -3.808550 3.454731 0.806648 9 7 0 8.664146 0.761456 -1.750127 10 6 0 -1.503431 -0.181454 -0.111852 11 6 0 -0.862681 -1.542361 0.276943 12 6 0 -1.382030 0.815680 1.059982 13 6 0 -2.967663 -0.394839 -0.486968 14 6 0 -0.773386 -2.472018 -0.929993 15 6 0 0.493635 -1.358951 0.891201 16 6 0 -3.930059 -0.771376 0.442662 17 6 0 -3.404338 -0.217575 -1.797034 18 6 0 2.658872 -0.931590 1.064110 19 6 0 -5.260486 -0.968002 0.132002 20 6 0 -4.730492 -0.404656 -2.162089 21 6 0 -3.288480 2.422741 1.446708 22 6 0 2.399810 -1.173485 2.385949 23 6 0 -5.635203 -0.777048 -1.185869 24 6 0 3.955946 -0.573313 0.481140 25 6 0 -2.978537 3.596125 -0.251309 26 6 0 5.125282 -0.548807 1.248860 27 6 0 4.032184 -0.246919 -0.876932 28 6 0 6.336707 -0.205053 0.681594 29 6 0 5.238860 0.097413 -1.455845 30 6 0 6.399734 0.120690 -0.677564 31 6 0 7.649057 0.474333 -1.268711 32 1 0 -1.516437 -1.982868 1.030335 33 1 0 -0.340024 1.118306 1.146323 34 1 0 -1.706939 0.379443 1.999290 35 1 0 -0.100281 -2.049874 -1.671801 36 1 0 -1.754841 -2.609586 -1.380503 37 1 0 -0.392346 -3.444995 -0.625337 38 1 0 -1.025845 1.257370 -1.301117 39 1 0 -2.675362 0.068470 -2.540236 40 1 0 -5.972942 -1.255557 0.889463 41 1 0 -5.061938 -0.266236 -3.180196 42 1 0 -3.656170 1.969879 2.352180 43 1 0 3.074648 -1.147817 3.224036 44 1 0 -3.100434 4.354435 -1.006399 45 1 0 5.093936 -0.805837 2.298009 46 1 0 3.129094 -0.266725 -1.468166 47 1 0 7.234921 -0.189910 1.281496 48 1 0 5.289098 0.349084 -2.505304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436687 0.000000 3 F 8.725902 4.673541 0.000000 4 O 4.517206 4.240249 6.279712 0.000000 5 N 4.939781 3.366860 6.039686 2.975498 0.000000 6 N 2.557737 5.339664 8.665893 3.075047 4.860953 7 N 5.850699 4.485457 6.282876 2.841848 1.350183 8 N 7.007161 4.507447 5.880450 4.800344 2.183571 9 N 9.328208 12.824818 15.681479 9.470942 11.222033 10 C 3.786285 2.866236 5.650551 1.406393 2.455972 11 C 2.830299 3.120916 6.344832 2.385011 3.809157 12 C 3.542185 2.882904 6.361849 2.398335 1.445043 13 C 4.970750 2.361610 4.124059 2.411515 2.822195 14 C 3.955346 4.142635 6.357612 2.807550 4.993332 15 C 1.743424 4.159846 7.805843 2.976372 4.290995 16 C 5.212277 1.351996 3.580532 3.719912 3.280967 17 C 6.197067 3.606336 3.604944 2.741981 3.625488 18 C 2.533465 6.254562 9.921293 4.309221 5.666694 19 C 6.523280 2.334036 2.340013 4.850338 4.313861 20 C 7.352183 4.101372 2.349987 4.127281 4.584437 21 C 5.784637 3.395527 5.781300 4.213396 1.338926 22 C 1.710445 5.999925 10.106981 5.027402 5.791769 23 C 7.464011 3.583667 1.340128 4.976972 4.846756 24 C 3.971426 7.628456 11.065487 5.108403 6.668084 25 C 6.970475 4.993353 6.156803 4.058023 2.084007 26 C 4.692683 8.707923 12.366339 6.456175 7.756478 27 C 4.962659 8.058286 10.994807 4.858062 6.825670 28 C 6.063600 9.980037 13.459745 7.383313 8.806970 29 C 6.276827 9.416571 12.205705 6.029176 7.996274 30 C 6.748137 10.302582 13.390634 7.203224 8.917766 31 C 8.170876 11.690553 14.642401 8.431725 10.172186 32 H 2.790102 2.394517 6.061399 3.296173 4.032454 33 H 3.234736 3.871407 7.397349 2.524914 2.072456 34 H 3.183900 2.296402 6.429894 3.339402 2.055267 35 H 4.387536 4.975623 6.908651 2.510401 5.181458 36 H 4.821977 3.961405 5.424447 3.093530 5.111892 37 H 3.911328 4.670160 7.041847 3.831325 5.900269 38 H 5.130026 4.526203 6.302039 0.971608 2.522853 39 H 6.389462 4.478940 4.486568 2.329269 3.893854 40 H 6.942134 2.573555 2.603134 5.817670 4.981164 41 H 8.299182 5.180757 2.589128 4.749561 5.409499 42 H 5.647013 2.986804 5.849378 4.864412 2.123768 43 H 2.442842 6.803545 11.064370 6.055976 6.585878 44 H 7.923609 5.986633 6.565405 4.656572 3.121572 45 H 4.421711 8.673747 12.606776 6.934247 7.942818 46 H 4.891354 7.446084 10.073888 3.962692 6.212941 47 H 6.760829 10.831005 14.450206 8.409447 9.686392 48 H 7.097351 9.896395 12.319595 6.207170 8.346676 6 7 8 9 10 6 N 0.000000 7 N 5.206141 0.000000 8 N 7.030670 2.251478 0.000000 9 N 7.588957 10.925788 13.013799 0.000000 10 C 3.206400 2.955254 4.402165 10.341792 0.000000 11 C 2.479404 4.452698 5.824917 10.008847 1.553638 12 C 3.580320 2.420295 3.593990 10.431937 1.543440 13 C 4.635981 3.280360 4.147255 11.757193 1.526506 14 C 2.979030 5.377416 6.881460 10.009745 2.539489 15 C 1.295202 4.924923 6.456584 8.844772 2.526042 16 C 5.506080 4.072010 4.243493 12.875243 2.558127 17 C 5.432776 3.599166 4.519776 12.108221 2.540588 18 C 1.375741 6.066448 7.818800 6.844681 4.389802 19 C 6.827171 4.958078 4.703598 14.157288 3.846242 20 C 6.767538 4.565847 4.955627 13.451612 3.829779 21 C 6.085500 2.197321 1.321043 12.483785 3.520985 22 C 2.309366 6.452336 7.903057 7.751969 4.739033 23 C 7.344628 5.139516 5.021428 14.392942 4.310427 24 C 2.448326 6.840295 8.753198 5.378412 5.505451 25 C 6.511756 1.320318 1.352104 12.076170 4.057769 26 C 3.733726 7.979256 9.799858 4.820194 6.776897 27 C 2.820895 6.737115 8.832540 4.820203 5.588620 28 C 4.864567 8.876725 10.785911 3.502054 7.880221 29 C 4.202066 7.774483 9.911916 3.501448 6.880594 30 C 5.055558 8.788446 10.841022 2.586221 7.929145 31 C 6.447988 9.941235 12.019427 1.159572 9.248590 32 H 3.318520 4.916686 5.905193 10.904428 2.133039 33 H 3.021213 2.715413 4.195823 9.465297 2.150790 34 H 3.979686 3.295318 3.911081 11.034649 2.193842 35 H 2.726052 5.317834 7.084817 9.204613 2.809495 36 H 4.011873 5.452371 6.765892 10.957000 2.751092 37 H 3.216813 6.384147 7.831172 10.048853 3.485524 38 H 3.790621 2.023740 4.124865 9.713057 1.926825 39 H 5.189368 3.549110 4.894130 11.388106 2.707939 40 H 7.569640 5.760891 5.184425 15.009334 4.704556 41 H 7.496626 5.173746 5.595668 13.838592 4.699457 42 H 6.388735 3.221593 2.148645 13.041449 3.915861 43 H 3.348693 7.280192 8.625869 7.722054 5.746374 44 H 7.241728 2.096535 2.144302 12.323473 4.891311 45 H 4.093364 8.325545 9.981525 5.620517 7.051421 46 H 2.439835 6.041014 8.194810 5.636795 4.827748 47 H 5.827642 9.797634 11.639035 3.484038 8.848745 48 H 4.829042 7.965415 10.167658 3.483001 7.221395 11 12 13 14 15 11 C 0.000000 12 C 2.538352 0.000000 13 C 2.516211 2.524409 0.000000 14 C 1.526083 3.890939 3.053817 0.000000 15 C 1.500182 2.876738 3.848304 2.482137 0.000000 16 C 3.167126 3.064682 1.390035 3.839394 4.485030 17 C 3.537860 3.649641 1.392257 3.571580 4.870681 18 C 3.659782 4.402483 5.861044 4.257905 2.213772 19 C 4.437520 4.368648 2.443087 4.850151 5.817141 20 C 4.712028 4.804493 2.431808 4.631494 6.125745 21 C 4.793212 2.523242 3.432314 5.994420 5.377190 22 C 3.902285 4.474068 6.137566 4.769783 2.429439 23 C 5.049999 5.066567 2.783938 5.155159 6.497344 24 C 4.919341 5.546021 6.993243 5.288001 3.573929 25 C 5.582108 3.463985 3.997930 6.491969 6.157441 26 C 6.147152 6.651512 8.278440 6.575745 4.715550 27 C 5.193198 5.847604 7.012262 5.295979 4.109044 28 C 7.333711 7.795125 9.379385 7.634773 5.959606 29 C 6.551352 7.119093 8.278168 6.559390 5.490608 30 C 7.511291 8.003620 9.383508 7.631481 6.287477 31 C 8.882893 9.332731 10.680886 8.929348 7.695857 32 H 1.090433 2.801931 2.632509 2.152737 2.109270 33 H 2.847480 1.088492 3.444087 4.170050 2.626190 34 H 2.715251 1.085435 2.893168 4.193215 3.015361 35 H 2.153235 4.161360 3.516369 1.086994 2.720126 36 H 2.163803 4.222250 2.678516 1.088641 3.432254 37 H 2.157623 4.687550 3.994353 1.088435 2.726982 38 H 3.217979 2.428322 2.676433 3.756303 3.736336 39 H 3.717134 3.897768 2.125089 3.558718 4.884140 40 H 5.154823 5.039401 3.415713 5.641416 6.467403 41 H 5.586954 5.717637 3.414089 5.321707 6.973857 42 H 4.944291 2.858961 3.758549 6.230052 5.516923 43 H 4.933922 5.329205 7.130782 5.815224 3.485445 44 H 6.436358 4.443605 4.779439 7.212590 7.011490 45 H 6.333124 6.789710 8.538993 6.900842 4.842294 46 H 4.539485 5.283311 6.176538 4.514676 3.702055 47 H 8.270998 8.678256 10.356746 8.615781 6.853023 48 H 7.011622 7.578452 8.532363 6.869784 6.119648 16 17 18 19 20 16 C 0.000000 17 C 2.366287 0.000000 18 C 6.620111 6.742290 0.000000 19 C 1.380293 2.780217 7.974106 0.000000 20 C 2.749528 1.388146 8.080143 2.420972 0.000000 21 C 3.409122 4.184083 6.838780 4.136955 4.805932 22 C 6.633649 7.217981 1.368533 7.987655 8.492170 23 C 2.357894 2.379767 8.595229 1.383352 1.382093 24 C 7.888585 7.713002 1.466498 9.231483 9.081261 25 C 4.523500 4.137014 7.349211 5.117174 4.767250 26 C 9.093882 9.063200 2.502766 10.454055 10.430323 27 C 8.087873 7.493284 2.474350 9.375053 8.857822 28 C 10.285149 10.051453 3.768375 11.635249 11.428441 29 C 9.403627 8.655663 3.750382 10.672049 10.006939 30 C 10.428581 9.873574 4.258494 11.738883 11.241073 31 C 11.771002 11.087623 5.685123 13.065168 12.442828 32 H 2.763809 3.830724 4.305755 3.981816 4.797132 33 H 4.117570 4.453981 3.633485 5.439896 5.704491 34 H 2.947836 4.201151 4.653351 4.234391 5.203245 35 H 4.557708 3.780184 4.043352 5.572420 4.938216 36 H 3.381497 2.935312 5.317204 4.155961 3.785115 37 H 4.561170 4.567407 4.298996 5.514330 5.515866 38 H 3.948548 2.842293 4.895200 4.993826 4.150664 39 H 3.343244 1.079619 6.515020 3.859792 2.142522 40 H 2.146493 3.859067 8.639656 1.078901 3.402893 41 H 3.829023 2.159431 8.835595 3.391542 1.079611 42 H 3.351977 4.697270 7.068054 4.016735 5.212600 43 H 7.546102 8.249470 2.210182 8.891988 9.512247 44 H 5.390917 4.649810 8.086945 5.855776 5.161555 45 H 9.212816 9.451777 2.732738 10.579789 10.796889 46 H 7.330592 6.541889 2.659996 8.569561 7.891366 47 H 11.211535 11.075737 4.640859 12.572269 12.452931 48 H 9.743653 8.740628 4.615077 10.953712 10.053761 21 22 23 24 25 21 C 0.000000 22 C 6.794973 0.000000 23 C 4.761955 8.802073 0.000000 24 C 7.898757 2.531809 9.737071 0.000000 25 C 2.087141 7.657083 5.201530 8.124515 0.000000 26 C 8.925280 3.018508 11.034855 1.399050 9.225121 27 C 8.131329 3.764248 9.686839 1.398823 8.019389 28 C 10.006744 4.397936 12.130178 2.417400 10.104109 29 C 9.303090 4.943153 10.912507 2.418193 9.012076 30 C 10.182016 5.201864 12.079073 2.792192 10.010610 31 C 11.436761 6.605031 13.343327 4.218840 11.123239 32 H 4.766853 4.222533 4.830093 5.677625 5.908089 33 H 3.238082 3.780962 6.088547 4.664697 3.880040 34 H 2.642287 4.407549 5.187867 5.939764 4.126645 35 H 6.316169 4.846014 5.700138 4.823729 6.494571 36 H 5.972393 5.788754 4.295729 6.342334 6.425213 37 H 6.863766 4.692946 5.909288 5.327147 7.510370 38 H 3.745417 5.589153 5.039675 5.598757 3.222558 39 H 4.670570 7.181025 3.363014 7.315384 4.216095 40 H 4.587672 8.505832 2.156395 9.960672 5.814348 41 H 5.637730 9.353222 2.137031 9.737654 5.276057 42 H 1.077107 6.823252 4.896934 8.240929 3.143567 43 H 7.509805 1.076315 9.769659 2.937724 8.439434 44 H 3.128025 8.504035 5.726201 8.734298 1.077058 45 H 9.022933 2.720517 11.280632 2.156410 9.541546 46 H 7.544201 4.025949 8.783679 2.139503 7.328404 47 H 10.844132 5.056237 13.117649 3.396947 10.999921 48 H 9.669193 5.881374 11.061168 3.398082 9.163927 26 27 28 29 30 26 C 0.000000 27 C 2.409355 0.000000 28 C 1.381126 2.782370 0.000000 29 C 2.783151 1.381945 2.421859 0.000000 30 C 2.404904 2.404199 1.399068 1.397817 0.000000 31 C 3.708695 3.708835 2.446940 2.446658 1.426649 32 H 6.798288 6.118692 8.059412 7.492843 8.367057 33 H 5.714836 5.007355 6.822462 6.239988 7.053094 34 H 6.935708 6.450002 8.171793 7.762837 8.541115 35 H 6.171708 4.578180 7.097651 5.758811 6.924598 36 H 7.648297 6.271000 8.689486 7.499692 8.628188 37 H 6.507284 5.465114 7.581916 6.704393 7.671323 38 H 6.899349 5.294004 7.763826 6.373066 7.537910 39 H 8.694155 6.917892 9.574570 7.988220 9.264429 40 H 11.126510 10.209802 12.356141 11.534101 12.547220 41 H 11.111968 9.381282 12.035209 10.450458 11.738092 42 H 9.201901 8.628565 10.362372 9.855391 10.663960 43 H 2.909508 4.306558 4.241916 5.304310 5.280889 44 H 9.838210 8.489020 10.615926 9.373797 10.406052 45 H 1.080630 3.394106 2.125610 3.863714 3.378993 46 H 3.383277 1.079593 3.861871 2.140995 3.387067 47 H 2.140198 3.862588 1.080232 3.399978 2.152190 48 H 3.863521 2.141646 3.400128 1.080383 2.150886 31 32 33 34 35 31 C 0.000000 32 H 9.763694 0.000000 33 H 8.370932 3.318838 0.000000 34 H 9.910777 2.560407 1.772549 0.000000 35 H 8.160046 3.051479 4.246960 4.686133 0.000000 36 H 9.897290 2.502349 4.720566 4.512161 1.770791 37 H 8.968792 2.478436 4.895430 4.821115 1.768263 38 H 8.710230 4.021877 2.545516 3.482432 3.454264 39 H 10.410337 4.277858 4.488505 4.652080 3.445664 40 H 13.899967 4.517661 6.118085 4.701459 6.455939 41 H 12.875232 5.765932 6.552267 6.204837 5.484036 42 H 11.964767 4.685076 3.629888 2.540377 6.707844 43 H 6.613726 5.156325 4.594800 5.166827 5.904499 44 H 11.431341 6.842422 4.767243 5.174607 7.103439 45 H 4.570446 6.832966 5.878489 6.909850 6.654841 46 H 4.584649 5.546946 4.559457 5.985650 3.694584 47 H 2.667636 8.936669 7.688270 8.988674 8.123215 48 H 2.667256 8.015863 6.753747 8.320867 5.957780 36 37 38 39 40 36 H 0.000000 37 H 1.767647 0.000000 38 H 3.935872 4.792728 0.000000 39 H 3.060118 4.606890 2.381136 0.000000 40 H 4.977802 6.183146 5.965502 4.938614 0.000000 41 H 4.434757 6.199750 4.705567 2.493456 4.286118 42 H 6.206405 6.988491 4.557725 5.339763 4.232069 43 H 6.830996 5.666988 6.563229 8.232181 9.344555 44 H 7.102687 8.264990 3.739330 4.571962 6.581611 45 H 7.980646 6.753547 7.393392 9.194293 11.165215 46 H 5.417518 4.817915 4.428802 5.912140 9.454272 47 H 9.682814 8.509219 8.775236 10.624787 13.256581 48 H 7.722434 7.085769 6.492577 7.969479 11.871514 41 42 43 44 45 41 H 0.000000 42 H 6.130545 0.000000 43 H 10.392084 7.468873 0.000000 44 H 5.470237 4.156321 9.289940 0.000000 45 H 11.551782 9.179972 2.247666 10.232068 0.000000 46 H 8.368038 8.101681 4.774521 7.770159 4.281976 47 H 13.081485 11.154681 4.690301 11.519770 2.448772 48 H 10.391248 10.307276 6.322171 9.416677 4.944062 46 47 48 46 H 0.000000 47 H 4.942100 0.000000 48 H 2.473963 4.291456 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899834 0.0620462 0.0603294 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4895660882 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.4497477721 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125083.chk" B after Tr= 0.000050 -0.000256 -0.000152 Rot= 1.000000 -0.000024 -0.000010 0.000024 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 561. Iteration 1 A*A^-1 deviation from orthogonality is 3.35D-15 for 3318 2796. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2021. Iteration 1 A^-1*A deviation from orthogonality is 2.80D-15 for 2785 2561. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55927053 A.U. after 8 cycles NFock= 8 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 0.000018486 0.000012931 -0.000063073 2 9 0.000009931 -0.000022442 -0.000031663 3 9 -0.000083413 -0.000010501 -0.000028236 4 8 -0.000001958 0.000038565 -0.000014980 5 7 -0.000084725 0.000083083 0.000036179 6 7 0.000038290 0.000060149 -0.000038624 7 7 -0.000007818 0.000008334 -0.000014289 8 7 -0.000039348 0.000030252 -0.000019339 9 7 0.000013475 0.000007063 0.000019212 10 6 -0.000050132 -0.000085959 0.000056423 11 6 -0.000004339 0.000033265 -0.000027108 12 6 0.000024905 -0.000051178 -0.000005175 13 6 0.000035420 0.000012661 -0.000055252 14 6 0.000005421 0.000021384 0.000047916 15 6 -0.000030665 -0.000057268 0.000060154 16 6 0.000038001 0.000004680 0.000024522 17 6 0.000039476 0.000002389 0.000052406 18 6 0.000035774 0.000032687 -0.000010439 19 6 -0.000092567 -0.000012448 -0.000050777 20 6 -0.000037086 0.000005332 -0.000017498 21 6 0.000079580 -0.000089748 0.000014485 22 6 -0.000022630 -0.000044585 0.000007316 23 6 0.000135433 0.000006974 0.000086294 24 6 -0.000050177 -0.000002560 -0.000043956 25 6 0.000043235 -0.000005622 -0.000013446 26 6 -0.000020051 0.000012041 -0.000002593 27 6 -0.000003022 -0.000044904 0.000109707 28 6 0.000019363 0.000010826 -0.000047697 29 6 0.000038693 0.000020205 -0.000038105 30 6 0.000000120 -0.000010124 0.000070738 31 6 -0.000007408 0.000007415 -0.000058072 32 1 0.000005234 0.000013526 0.000005732 33 1 0.000003550 -0.000004946 -0.000014206 34 1 -0.000005931 0.000011954 0.000034299 35 1 -0.000005833 -0.000002059 -0.000004780 36 1 -0.000017609 -0.000001951 -0.000019556 37 1 0.000003340 -0.000008390 -0.000001456 38 1 0.000004304 0.000004443 -0.000004284 39 1 -0.000010592 -0.000003764 -0.000018277 40 1 0.000013398 -0.000001740 -0.000000126 41 1 0.000009970 0.000001372 0.000007887 42 1 -0.000004956 0.000007973 0.000011988 43 1 -0.000013868 -0.000010877 -0.000000570 44 1 -0.000007458 0.000005374 0.000006617 45 1 0.000006600 0.000008533 -0.000001596 46 1 -0.000010625 0.000006506 -0.000016259 47 1 -0.000008056 0.000000373 -0.000004426 48 1 -0.000001730 0.000000780 0.000013982 ------------------------------------------------------------------- Cartesian Forces: Max 0.000135433 RMS 0.000035399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000088427 RMS 0.000018750 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= -7.04D-07 DEPred=-7.37D-07 R= 9.55D-01 Trust test= 9.55D-01 RLast= 1.34D-02 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00139 0.00392 0.00485 0.00553 0.00762 Eigenvalues --- 0.00974 0.01088 0.01331 0.01562 0.01734 Eigenvalues --- 0.01740 0.01766 0.01797 0.01846 0.02035 Eigenvalues --- 0.02112 0.02121 0.02181 0.02187 0.02217 Eigenvalues --- 0.02223 0.02225 0.02229 0.02239 0.02255 Eigenvalues --- 0.02260 0.02284 0.02289 0.02315 0.02320 Eigenvalues --- 0.02332 0.02393 0.02460 0.02527 0.02579 Eigenvalues --- 0.02650 0.03224 0.04041 0.04841 0.04935 Eigenvalues --- 0.05526 0.05675 0.05745 0.05817 0.06172 Eigenvalues --- 0.06729 0.07200 0.07979 0.09269 0.12872 Eigenvalues --- 0.15464 0.15767 0.15973 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16004 Eigenvalues --- 0.16006 0.16048 0.16077 0.16504 0.16811 Eigenvalues --- 0.17924 0.18735 0.19197 0.22022 0.22395 Eigenvalues --- 0.22414 0.22747 0.23304 0.23567 0.24159 Eigenvalues --- 0.24329 0.24615 0.24700 0.24964 0.24994 Eigenvalues --- 0.25031 0.25231 0.25557 0.25816 0.26643 Eigenvalues --- 0.27879 0.28207 0.29172 0.30047 0.30352 Eigenvalues --- 0.31796 0.32573 0.33140 0.34217 0.34914 Eigenvalues --- 0.34972 0.35008 0.35098 0.35302 0.35835 Eigenvalues --- 0.35907 0.35931 0.35939 0.36026 0.36074 Eigenvalues --- 0.36148 0.36283 0.36349 0.36471 0.36543 Eigenvalues --- 0.36725 0.40646 0.41564 0.42159 0.42895 Eigenvalues --- 0.43484 0.44805 0.45971 0.46067 0.46939 Eigenvalues --- 0.47352 0.47589 0.48003 0.48150 0.48358 Eigenvalues --- 0.48818 0.49186 0.49710 0.51972 0.52856 Eigenvalues --- 0.53433 0.53899 0.55780 0.58040 0.61481 Eigenvalues --- 0.65468 0.67336 1.28593 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-1.30592912D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.75720 -0.41475 -0.28044 0.30534 -0.40063 RFO-DIIS coefs: -0.06186 0.12968 0.02308 -0.03987 -0.01775 Iteration 1 RMS(Cart)= 0.00586066 RMS(Int)= 0.00001225 Iteration 2 RMS(Cart)= 0.00002057 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29459 -0.00006 0.00041 -0.00028 0.00012 3.29472 R2 3.23227 -0.00004 -0.00020 0.00005 -0.00015 3.23212 R3 2.55490 -0.00002 -0.00001 -0.00001 -0.00002 2.55489 R4 2.53247 0.00009 -0.00003 0.00008 0.00004 2.53252 R5 2.65770 0.00003 -0.00018 0.00014 -0.00004 2.65765 R6 1.83607 0.00000 -0.00005 0.00005 0.00000 1.83607 R7 2.55148 0.00002 -0.00027 0.00021 -0.00006 2.55142 R8 2.73074 0.00005 -0.00010 0.00016 0.00006 2.73079 R9 2.53020 -0.00006 0.00011 -0.00014 -0.00003 2.53017 R10 2.44758 0.00006 -0.00001 0.00002 0.00001 2.44759 R11 2.59977 0.00001 0.00019 -0.00006 0.00012 2.59990 R12 2.49504 -0.00002 0.00003 -0.00005 -0.00003 2.49501 R13 2.49641 0.00006 -0.00001 0.00007 0.00006 2.49647 R14 2.55511 0.00002 0.00013 -0.00006 0.00007 2.55517 R15 2.19127 0.00000 0.00009 -0.00006 0.00003 2.19131 R16 2.93595 -0.00005 0.00013 -0.00008 0.00005 2.93600 R17 2.91668 0.00001 -0.00015 0.00007 -0.00008 2.91660 R18 2.88468 -0.00005 0.00015 -0.00018 -0.00004 2.88464 R19 2.88388 -0.00003 -0.00004 -0.00002 -0.00006 2.88382 R20 2.83493 -0.00001 -0.00007 0.00002 -0.00004 2.83489 R21 2.06062 -0.00000 -0.00011 0.00003 -0.00008 2.06054 R22 2.05695 0.00000 -0.00003 0.00003 -0.00000 2.05695 R23 2.05117 0.00002 -0.00006 0.00008 0.00003 2.05120 R24 2.62678 -0.00000 -0.00010 0.00005 -0.00005 2.62674 R25 2.63098 -0.00004 0.00025 -0.00019 0.00006 2.63104 R26 2.05412 -0.00000 0.00007 -0.00007 0.00000 2.05412 R27 2.05723 0.00002 -0.00011 0.00010 -0.00001 2.05722 R28 2.05684 0.00001 -0.00003 0.00004 0.00001 2.05685 R29 2.60837 0.00004 -0.00005 0.00009 0.00004 2.60841 R30 2.62322 0.00001 -0.00010 0.00006 -0.00003 2.62318 R31 2.04018 0.00000 -0.00004 0.00003 -0.00000 2.04018 R32 2.58615 0.00002 -0.00004 0.00004 -0.00001 2.58615 R33 2.77128 -0.00003 0.00002 -0.00004 -0.00002 2.77126 R34 2.61416 -0.00006 0.00004 -0.00009 -0.00005 2.61411 R35 2.03883 -0.00001 0.00004 -0.00004 -0.00000 2.03883 R36 2.61178 -0.00000 0.00012 -0.00007 0.00005 2.61182 R37 2.04017 -0.00001 0.00003 -0.00004 -0.00000 2.04017 R38 2.03544 0.00000 -0.00008 0.00007 -0.00001 2.03543 R39 2.03394 -0.00001 0.00002 -0.00003 -0.00001 2.03393 R40 2.64382 0.00001 0.00013 -0.00006 0.00007 2.64389 R41 2.64339 -0.00007 0.00017 -0.00019 -0.00002 2.64337 R42 2.03535 0.00000 -0.00005 0.00005 -0.00001 2.03534 R43 2.60995 0.00003 -0.00001 0.00002 0.00002 2.60997 R44 2.04209 -0.00000 -0.00010 0.00006 -0.00004 2.04205 R45 2.61150 0.00004 -0.00008 0.00010 0.00002 2.61152 R46 2.04014 0.00002 -0.00010 0.00008 -0.00002 2.04011 R47 2.64385 -0.00004 0.00012 -0.00012 -0.00001 2.64385 R48 2.04134 -0.00001 -0.00003 0.00000 -0.00002 2.04132 R49 2.64149 -0.00001 0.00009 -0.00009 0.00000 2.64150 R50 2.04163 -0.00001 -0.00001 -0.00002 -0.00003 2.04160 R51 2.69598 0.00002 -0.00019 0.00015 -0.00004 2.69593 A1 1.56024 0.00002 -0.00013 0.00011 -0.00002 1.56022 A2 1.86431 0.00001 -0.00046 0.00047 0.00000 1.86432 A3 2.09310 -0.00003 -0.00016 0.00010 -0.00006 2.09303 A4 1.91278 0.00002 0.00009 -0.00003 0.00006 1.91283 A5 2.26844 0.00001 0.00023 -0.00011 0.00012 2.26855 A6 1.95343 -0.00002 -0.00009 0.00009 -0.00001 1.95342 A7 1.79045 0.00000 -0.00028 0.00028 -0.00001 1.79044 A8 1.79172 -0.00000 -0.00050 0.00046 -0.00004 1.79168 A9 1.87202 0.00002 -0.00035 0.00024 -0.00012 1.87190 A10 1.89716 -0.00003 -0.00009 -0.00001 -0.00009 1.89707 A11 1.92947 -0.00001 0.00043 -0.00025 0.00017 1.92964 A12 1.92140 0.00001 0.00020 -0.00001 0.00019 1.92159 A13 1.91202 -0.00003 -0.00011 0.00013 0.00002 1.91205 A14 1.93085 0.00003 -0.00008 -0.00009 -0.00017 1.93068 A15 1.93888 0.00000 0.00003 0.00003 0.00006 1.93894 A16 1.94791 0.00001 -0.00012 0.00013 0.00001 1.94792 A17 1.85407 -0.00000 -0.00024 0.00016 -0.00008 1.85399 A18 1.92346 0.00000 -0.00026 0.00023 -0.00003 1.92343 A19 1.91284 -0.00000 0.00016 -0.00016 -0.00000 1.91284 A20 1.88445 -0.00001 0.00046 -0.00041 0.00004 1.88449 A21 1.92842 -0.00002 -0.00033 0.00016 -0.00017 1.92825 A22 1.90171 0.00000 -0.00015 0.00007 -0.00008 1.90164 A23 1.88108 -0.00000 0.00018 -0.00017 0.00001 1.88108 A24 1.89140 -0.00002 0.00033 -0.00022 0.00011 1.89151 A25 1.95393 0.00004 0.00010 0.00005 0.00015 1.95409 A26 1.90672 -0.00000 -0.00015 0.00011 -0.00003 1.90669 A27 2.13842 -0.00002 -0.00012 0.00001 -0.00011 2.13831 A28 2.11096 0.00002 0.00020 -0.00007 0.00013 2.11109 A29 2.03380 0.00000 -0.00008 0.00006 -0.00002 2.03378 A30 1.91705 0.00001 0.00034 -0.00019 0.00015 1.91720 A31 1.92998 0.00001 -0.00009 0.00009 0.00000 1.92999 A32 1.92162 -0.00000 -0.00015 0.00008 -0.00006 1.92156 A33 1.90173 -0.00001 0.00001 -0.00002 -0.00001 1.90172 A34 1.89800 -0.00000 -0.00010 0.00003 -0.00007 1.89794 A35 1.89492 -0.00000 -0.00002 0.00001 -0.00001 1.89491 A36 1.98678 0.00001 0.00005 -0.00006 -0.00001 1.98677 A37 2.11775 -0.00004 0.00014 -0.00017 -0.00004 2.11771 A38 2.17864 0.00004 -0.00018 0.00023 0.00005 2.17870 A39 2.07539 -0.00002 -0.00005 0.00002 -0.00004 2.07535 A40 2.04812 0.00001 -0.00005 0.00004 -0.00001 2.04811 A41 2.15965 0.00001 0.00010 -0.00005 0.00005 2.15970 A42 2.12932 -0.00001 0.00001 -0.00003 -0.00002 2.12930 A43 2.05976 0.00003 0.00007 0.00004 0.00011 2.05987 A44 2.09409 -0.00002 -0.00008 -0.00001 -0.00009 2.09400 A45 2.00018 -0.00001 -0.00004 -0.00003 -0.00007 2.00011 A46 2.07547 -0.00000 0.00031 -0.00018 0.00013 2.07559 A47 2.20753 0.00001 -0.00026 0.00021 -0.00005 2.20748 A48 2.04411 -0.00002 -0.00002 -0.00003 -0.00004 2.04407 A49 2.11350 0.00000 0.00001 -0.00001 -0.00000 2.11350 A50 2.12557 0.00002 0.00001 0.00004 0.00005 2.12562 A51 2.06681 0.00000 -0.00001 0.00002 0.00001 2.06682 A52 2.12235 -0.00001 -0.00005 0.00000 -0.00004 2.12231 A53 2.09402 0.00001 0.00005 -0.00002 0.00003 2.09405 A54 1.92594 -0.00002 0.00023 -0.00025 -0.00002 1.92592 A55 2.14122 0.00002 -0.00030 0.00028 -0.00002 2.14120 A56 2.21600 -0.00000 0.00007 -0.00003 0.00004 2.21604 A57 1.92412 0.00001 0.00022 -0.00010 0.00012 1.92424 A58 2.10775 -0.00002 -0.00028 0.00007 -0.00021 2.10754 A59 2.25131 0.00001 0.00007 0.00003 0.00010 2.25141 A60 2.06726 -0.00000 0.00002 0.00000 0.00002 2.06728 A61 2.08325 -0.00002 -0.00000 -0.00003 -0.00004 2.08321 A62 2.13268 0.00002 -0.00001 0.00003 0.00002 2.13270 A63 2.12397 0.00002 -0.00022 0.00022 0.00000 2.12397 A64 2.08421 0.00000 0.00024 -0.00013 0.00011 2.08432 A65 2.07501 -0.00002 -0.00003 -0.00009 -0.00011 2.07489 A66 2.00367 -0.00001 0.00046 -0.00045 0.00001 2.00368 A67 2.12310 0.00001 -0.00025 0.00026 0.00001 2.12311 A68 2.15640 -0.00000 -0.00021 0.00019 -0.00002 2.15638 A69 2.10841 0.00001 0.00001 0.00004 0.00005 2.10846 A70 2.09942 0.00000 0.00015 -0.00003 0.00012 2.09954 A71 2.07534 -0.00001 -0.00016 -0.00001 -0.00017 2.07517 A72 2.10882 0.00002 0.00010 0.00001 0.00011 2.10893 A73 2.07353 -0.00000 0.00018 -0.00010 0.00008 2.07360 A74 2.10084 -0.00002 -0.00029 0.00010 -0.00019 2.10065 A75 2.09033 0.00001 -0.00012 0.00011 -0.00001 2.09032 A76 2.09986 -0.00001 -0.00009 0.00004 -0.00006 2.09981 A77 2.09299 -0.00000 0.00021 -0.00015 0.00006 2.09305 A78 2.08986 -0.00000 -0.00018 0.00013 -0.00005 2.08981 A79 2.10083 -0.00000 -0.00004 0.00001 -0.00003 2.10081 A80 2.09249 0.00000 0.00022 -0.00014 0.00008 2.09257 A81 2.09395 -0.00001 0.00021 -0.00020 0.00001 2.09396 A82 2.09405 0.00002 -0.00015 0.00013 -0.00002 2.09403 A83 2.09518 -0.00001 -0.00006 0.00007 0.00001 2.09519 A84 3.14241 -0.00005 0.00041 -0.00046 -0.00005 3.14236 A85 3.14208 -0.00001 -0.00016 0.00019 0.00003 3.14210 D1 0.00586 -0.00001 0.00000 -0.00022 -0.00022 0.00565 D2 -3.13066 -0.00000 -0.00036 0.00023 -0.00013 -3.13079 D3 -0.00529 0.00001 -0.00020 0.00038 0.00018 -0.00511 D4 3.13602 0.00001 0.00099 -0.00003 0.00096 3.13698 D5 -2.89047 -0.00001 -0.00051 0.00034 -0.00017 -2.89064 D6 -0.81347 -0.00000 -0.00052 0.00046 -0.00006 -0.81354 D7 1.30902 0.00001 -0.00040 0.00018 -0.00022 1.30879 D8 3.02710 0.00000 0.00115 -0.00047 0.00068 3.02778 D9 0.01441 0.00000 0.00004 -0.00017 -0.00013 0.01429 D10 -1.01134 0.00002 0.00004 0.00047 0.00050 -1.01084 D11 1.06479 -0.00001 0.00016 0.00034 0.00049 1.06529 D12 3.13190 -0.00001 0.00000 0.00041 0.00042 3.13232 D13 1.97156 0.00002 0.00138 0.00010 0.00148 1.97304 D14 -2.23549 -0.00001 0.00150 -0.00003 0.00147 -2.23402 D15 -0.16838 -0.00001 0.00135 0.00005 0.00139 -0.16699 D16 -0.02082 0.00000 -0.00001 0.00025 0.00023 -0.02059 D17 3.12704 0.00000 -0.00006 0.00023 0.00017 3.12720 D18 -3.01652 0.00001 -0.00123 0.00057 -0.00066 -3.01718 D19 0.13134 0.00001 -0.00128 0.00055 -0.00073 0.13061 D20 -0.00464 0.00001 0.00019 -0.00001 0.00018 -0.00446 D21 3.13167 0.00000 0.00057 -0.00048 0.00010 3.13177 D22 0.00041 -0.00000 -0.00035 0.00031 -0.00004 0.00037 D23 -3.13783 -0.00001 -0.00067 -0.00009 -0.00077 -3.13859 D24 -0.00376 -0.00000 -0.00006 0.00004 -0.00002 -0.00378 D25 3.13250 0.00000 0.00015 -0.00002 0.00014 3.13264 D26 0.01710 -0.00001 -0.00003 -0.00020 -0.00023 0.01687 D27 -3.13109 -0.00001 0.00002 -0.00018 -0.00016 -3.13125 D28 -0.00818 0.00001 0.00006 0.00009 0.00015 -0.00803 D29 3.13886 0.00000 -0.00016 0.00016 -0.00001 3.13885 D30 -0.92579 -0.00001 -0.00118 -0.00005 -0.00123 -0.92702 D31 1.22848 -0.00000 -0.00158 0.00036 -0.00122 1.22726 D32 -3.00487 -0.00001 -0.00124 0.00003 -0.00121 -3.00608 D33 -2.98711 0.00001 -0.00098 -0.00017 -0.00115 -2.98826 D34 -0.83284 0.00002 -0.00138 0.00024 -0.00114 -0.83397 D35 1.21700 0.00001 -0.00104 -0.00009 -0.00113 1.21587 D36 1.16907 -0.00002 -0.00093 -0.00014 -0.00107 1.16799 D37 -2.95985 -0.00001 -0.00133 0.00027 -0.00106 -2.96091 D38 -0.91001 -0.00002 -0.00100 -0.00006 -0.00106 -0.91107 D39 1.28863 -0.00002 -0.00001 -0.00020 -0.00021 1.28842 D40 -0.79375 -0.00001 0.00016 -0.00025 -0.00009 -0.79384 D41 -2.89780 -0.00001 0.00006 -0.00027 -0.00022 -2.89802 D42 -2.94881 -0.00001 -0.00037 0.00007 -0.00031 -2.94911 D43 1.25200 0.00001 -0.00021 0.00002 -0.00018 1.25181 D44 -0.85205 -0.00000 -0.00031 -0.00000 -0.00031 -0.85236 D45 -0.83301 -0.00001 -0.00043 0.00017 -0.00026 -0.83328 D46 -2.91540 0.00000 -0.00027 0.00013 -0.00014 -2.91554 D47 1.26374 -0.00000 -0.00037 0.00010 -0.00027 1.26347 D48 -3.03884 -0.00001 -0.00133 0.00017 -0.00116 -3.04000 D49 0.10259 -0.00000 -0.00109 -0.00012 -0.00121 0.10138 D50 1.18497 -0.00002 -0.00108 -0.00005 -0.00113 1.18384 D51 -1.95678 -0.00001 -0.00085 -0.00033 -0.00118 -1.95796 D52 -0.93636 -0.00003 -0.00121 -0.00006 -0.00127 -0.93763 D53 2.20507 -0.00003 -0.00097 -0.00035 -0.00132 2.20375 D54 1.12592 0.00001 -0.00030 0.00009 -0.00021 1.12571 D55 -0.97362 0.00001 -0.00048 0.00019 -0.00029 -0.97391 D56 -3.06763 0.00001 -0.00030 0.00006 -0.00024 -3.06787 D57 -1.04229 -0.00001 0.00002 -0.00026 -0.00024 -1.04253 D58 3.14136 -0.00001 -0.00016 -0.00016 -0.00032 3.14104 D59 1.04735 -0.00001 0.00002 -0.00029 -0.00027 1.04708 D60 -3.11377 -0.00000 -0.00049 0.00021 -0.00028 -3.11405 D61 1.06988 0.00000 -0.00066 0.00030 -0.00036 1.06952 D62 -1.02413 0.00000 -0.00049 0.00018 -0.00030 -1.02444 D63 1.84323 0.00000 -0.00208 -0.00000 -0.00208 1.84114 D64 -1.29272 0.00001 -0.00249 0.00050 -0.00199 -1.29471 D65 -2.27697 0.00001 -0.00232 0.00029 -0.00202 -2.27899 D66 0.87027 0.00002 -0.00273 0.00080 -0.00193 0.86834 D67 -0.18820 0.00001 -0.00199 -0.00002 -0.00202 -0.19022 D68 2.95904 0.00001 -0.00240 0.00048 -0.00192 2.95712 D69 0.00585 -0.00001 0.00022 -0.00035 -0.00013 0.00572 D70 3.13881 0.00000 0.00015 -0.00017 -0.00002 3.13878 D71 -3.13559 -0.00002 -0.00001 -0.00007 -0.00008 -3.13567 D72 -0.00264 -0.00000 -0.00008 0.00010 0.00002 -0.00261 D73 -3.14070 0.00000 -0.00016 0.00025 0.00009 -3.14061 D74 0.00723 0.00000 -0.00022 0.00038 0.00016 0.00739 D75 0.00075 0.00001 0.00007 -0.00002 0.00004 0.00079 D76 -3.13451 0.00001 -0.00000 0.00011 0.00011 -3.13439 D77 3.13574 0.00001 0.00001 0.00004 0.00005 3.13578 D78 -0.00304 0.00001 -0.00006 0.00009 0.00003 -0.00301 D79 0.00266 -0.00000 0.00007 -0.00013 -0.00006 0.00260 D80 -3.13612 -0.00000 0.00001 -0.00008 -0.00007 -3.13619 D81 0.00096 -0.00001 -0.00005 -0.00002 -0.00008 0.00088 D82 -3.14066 -0.00000 0.00012 -0.00006 0.00006 -3.14060 D83 3.13609 -0.00000 0.00001 -0.00016 -0.00015 3.13594 D84 -0.00552 -0.00000 0.00019 -0.00020 -0.00001 -0.00554 D85 0.00399 -0.00001 0.00035 -0.00047 -0.00012 0.00386 D86 -3.13730 -0.00000 -0.00096 -0.00003 -0.00098 -3.13828 D87 -3.14126 0.00000 0.00070 -0.00003 0.00067 -3.14059 D88 0.00064 0.00000 -0.00061 0.00042 -0.00019 0.00046 D89 -3.05105 -0.00002 -0.00703 -0.00011 -0.00714 -3.05819 D90 0.09039 -0.00002 -0.00724 -0.00009 -0.00733 0.08306 D91 0.09434 -0.00003 -0.00739 -0.00057 -0.00796 0.08638 D92 -3.04741 -0.00003 -0.00760 -0.00055 -0.00816 -3.05557 D93 -3.14134 0.00000 -0.00012 0.00013 0.00001 -3.14134 D94 -0.00077 0.00000 -0.00006 0.00008 0.00002 -0.00075 D95 -0.00259 0.00000 -0.00005 0.00007 0.00002 -0.00256 D96 3.13799 0.00001 0.00001 0.00003 0.00004 3.13802 D97 3.13961 0.00000 0.00011 -0.00005 0.00006 3.13967 D98 -0.00095 -0.00000 0.00005 -0.00001 0.00004 -0.00091 D99 -0.00196 -0.00000 -0.00006 -0.00001 -0.00007 -0.00204 D100 3.14066 -0.00000 -0.00012 0.00003 -0.00009 3.14057 D101 -3.13845 -0.00001 -0.00044 -0.00007 -0.00052 -3.13897 D102 0.00976 -0.00001 -0.00097 -0.00001 -0.00098 0.00878 D103 0.00329 -0.00000 -0.00023 -0.00010 -0.00033 0.00297 D104 -3.13167 -0.00000 -0.00076 -0.00003 -0.00079 -3.13247 D105 3.13950 0.00000 0.00042 0.00005 0.00046 3.13996 D106 -0.00035 0.00000 0.00035 0.00002 0.00037 0.00002 D107 -0.00225 0.00000 0.00021 0.00007 0.00027 -0.00197 D108 3.14109 0.00000 0.00014 0.00004 0.00018 3.14128 D109 -0.00222 0.00000 0.00009 0.00006 0.00015 -0.00207 D110 -3.14025 0.00000 -0.00009 0.00003 -0.00007 -3.14032 D111 3.13284 0.00000 0.00062 -0.00000 0.00061 3.13345 D112 -0.00519 0.00000 0.00043 -0.00004 0.00040 -0.00480 D113 0.00014 0.00000 -0.00005 -0.00000 -0.00005 0.00009 D114 -3.14060 -0.00000 -0.00021 0.00002 -0.00019 -3.14079 D115 3.13996 0.00000 0.00002 0.00002 0.00004 3.14000 D116 -0.00078 0.00000 -0.00014 0.00004 -0.00010 -0.00088 D117 0.00006 0.00000 0.00007 0.00001 0.00008 0.00014 D118 -3.13982 0.00000 0.00005 -0.00004 0.00001 -3.13981 D119 3.13811 0.00000 0.00025 0.00004 0.00029 3.13840 D120 -0.00177 0.00000 0.00023 -0.00001 0.00022 -0.00154 D121 0.00097 -0.00000 -0.00009 -0.00003 -0.00013 0.00084 D122 3.14085 -0.00000 -0.00007 0.00001 -0.00006 3.14079 D123 -3.14147 -0.00000 0.00007 -0.00005 0.00001 -3.14145 D124 -0.00159 0.00000 0.00009 -0.00001 0.00009 -0.00151 Item Value Threshold Converged? Maximum Force 0.000088 0.000002 NO RMS Force 0.000019 0.000001 NO Maximum Displacement 0.038603 0.000006 NO RMS Displacement 0.005861 0.000004 NO Predicted change in Energy=-5.501043D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747655 -1.553197 2.604374 2 9 0 -3.560241 -0.955826 1.728736 3 9 0 -6.919690 -0.962025 -1.520288 4 8 0 -0.781127 0.325584 -1.206132 5 7 0 -2.195567 1.986326 0.816849 6 7 0 1.566110 -1.041130 0.235785 7 7 0 -1.987311 2.729508 -0.290951 8 7 0 -3.812354 3.453953 0.810716 9 7 0 8.667208 0.753086 -1.751991 10 6 0 -1.503962 -0.179854 -0.110723 11 6 0 -0.862115 -1.540731 0.276471 12 6 0 -1.384602 0.815769 1.062548 13 6 0 -2.967703 -0.394091 -0.487184 14 6 0 -0.772401 -2.469078 -0.931399 15 6 0 0.494191 -1.357002 0.890600 16 6 0 -3.930004 -0.774243 0.441035 17 6 0 -3.404077 -0.213947 -1.796988 18 6 0 2.659538 -0.929850 1.063357 19 6 0 -5.260083 -0.971751 0.129354 20 6 0 -4.729848 -0.401676 -2.163030 21 6 0 -3.292098 2.421540 1.450005 22 6 0 2.400280 -1.170840 2.385319 23 6 0 -5.634491 -0.777783 -1.188138 24 6 0 3.956960 -0.573098 0.480252 25 6 0 -2.981974 3.596630 -0.246826 26 6 0 5.124753 -0.540220 1.250072 27 6 0 4.035355 -0.256974 -0.880113 28 6 0 6.336680 -0.198656 0.682530 29 6 0 5.242515 0.085134 -1.459362 30 6 0 6.401805 0.116564 -0.679004 31 6 0 7.651640 0.467882 -1.270403 32 1 0 -1.515406 -1.982439 1.029507 33 1 0 -0.342991 1.119330 1.150374 34 1 0 -1.710069 0.378124 2.001026 35 1 0 -0.099965 -2.045708 -1.673118 36 1 0 -1.753896 -2.607153 -1.381656 37 1 0 -0.390340 -3.441984 -0.627789 38 1 0 -1.026831 1.261163 -1.297487 39 1 0 -2.675222 0.074839 -2.539246 40 1 0 -5.972446 -1.262231 0.885784 41 1 0 -5.061018 -0.261057 -3.180925 42 1 0 -3.659823 1.967742 2.354988 43 1 0 3.075110 -1.145575 3.223417 44 1 0 -3.103885 4.355590 -1.001257 45 1 0 5.091873 -0.788506 2.301256 46 1 0 3.133570 -0.283009 -1.473071 47 1 0 7.233590 -0.176973 1.284158 48 1 0 5.294305 0.328656 -2.510652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436391 0.000000 3 F 8.726425 4.673552 0.000000 4 O 4.515191 4.240157 6.280014 0.000000 5 N 4.938221 3.368996 6.039233 2.975089 0.000000 6 N 2.557791 5.340006 8.665960 3.075151 4.863470 7 N 5.848462 4.487197 6.282281 2.841001 1.350152 8 N 7.005886 4.511371 5.881325 4.800281 2.183567 9 N 9.328247 12.827563 15.682687 9.473741 11.230303 10 C 3.785182 2.866012 5.650555 1.406370 2.455819 11 C 2.830309 3.119467 6.344876 2.384911 3.809230 12 C 3.540586 2.883707 6.361509 2.398201 1.445073 13 C 4.970427 2.361556 4.124082 2.411625 2.821894 14 C 3.956148 4.139843 6.356662 2.808147 4.993236 15 C 1.743490 4.159548 7.806025 2.975537 4.291630 16 C 5.212226 1.351988 3.580540 3.719974 3.281806 17 C 6.196971 3.606314 3.604958 2.742274 3.624065 18 C 2.533494 6.255323 9.921586 4.308697 5.668941 19 C 6.523551 2.334039 2.340024 4.850530 4.314410 20 C 7.352359 4.101330 2.350004 4.127585 4.583101 21 C 5.783658 3.399440 5.781918 4.213439 1.338909 22 C 1.710366 6.000429 10.107384 5.025849 5.792202 23 C 7.464328 3.583624 1.340151 4.977236 4.846285 24 C 3.971414 7.629778 11.065936 5.108913 6.672146 25 C 6.968514 4.996208 6.157000 4.057553 2.083967 26 C 4.692467 8.708099 12.366141 6.454609 7.756172 27 C 4.962945 8.061487 10.996360 4.862527 6.836407 28 C 6.063453 9.980827 13.459809 7.382753 8.808599 29 C 6.277089 9.419984 12.207354 6.033756 8.007542 30 C 6.748192 10.304834 13.391540 7.205281 8.924595 31 C 8.170903 11.693077 14.643453 8.434213 10.179871 32 H 2.790322 2.392532 6.062094 3.296091 4.032238 33 H 3.232031 3.871882 7.397124 2.524899 2.072428 34 H 3.183463 2.297108 6.429293 3.339394 2.055309 35 H 4.388390 4.973325 6.906980 2.510993 5.181581 36 H 4.822553 3.957815 5.423200 3.094840 5.111610 37 H 3.912726 4.667169 7.041247 3.831679 5.900202 38 H 5.127761 4.526724 6.302221 0.971609 2.522345 39 H 6.389321 4.478973 4.486521 2.329735 3.891944 40 H 6.942476 2.573555 2.603186 5.817823 4.982238 41 H 8.299397 5.180714 2.589156 4.749887 5.407748 42 H 5.646686 2.991548 5.850473 4.864683 2.123737 43 H 2.442625 6.804261 11.064920 6.054402 6.586380 44 H 7.921407 5.989346 6.565576 4.655977 3.121532 45 H 4.421410 8.672650 12.606028 6.930736 7.937880 46 H 4.891986 7.450594 10.076275 3.970705 6.228428 47 H 6.760497 10.831023 14.449794 8.407722 9.685414 48 H 7.097668 9.900773 12.321865 6.213909 8.361718 6 7 8 9 10 6 N 0.000000 7 N 5.207875 0.000000 8 N 7.033078 2.251504 0.000000 9 N 7.589207 10.934334 13.023118 0.000000 10 C 3.207368 2.954741 4.402530 10.344895 0.000000 11 C 2.479423 4.452300 5.825478 10.009209 1.553664 12 C 3.583059 2.420251 3.594080 10.438604 1.543398 13 C 4.636465 3.279718 4.147942 11.759546 1.526485 14 C 2.978253 5.376940 6.881757 10.008094 2.539535 15 C 1.295210 4.924783 6.457399 8.844997 2.526053 16 C 5.506417 4.072607 4.245956 12.877572 2.558010 17 C 5.433153 3.597124 4.518883 12.110041 2.540686 18 C 1.375806 6.067805 7.820930 6.844747 4.390410 19 C 6.827375 4.958529 4.706063 14.159236 3.846190 20 C 6.767740 4.564044 4.954880 13.453012 3.829818 21 C 6.088234 2.197326 1.321073 12.492459 3.521442 22 C 2.309363 6.451829 7.903474 7.751981 4.738712 23 C 7.344764 5.138867 5.022270 14.394446 4.310407 24 C 2.448465 6.843706 8.757202 5.378486 5.506865 25 C 6.513586 1.320304 1.352140 12.085309 4.057693 26 C 3.734117 7.977928 9.798894 4.820167 6.776540 27 C 2.820869 6.748236 8.844004 4.820213 5.593027 28 C 4.864943 8.877535 10.787069 3.502009 7.880690 29 C 4.202136 7.786417 9.924356 3.501473 6.885056 30 C 5.055793 8.795188 10.848340 2.586216 7.931706 31 C 6.448208 9.949053 12.027918 1.159590 9.251458 32 H 3.318403 4.916172 5.905777 10.904378 2.132972 33 H 3.024686 2.715489 4.195511 9.473202 2.150836 34 H 3.982927 3.295304 3.911159 11.041450 2.193924 35 H 2.725600 5.317438 7.085022 9.203413 2.809572 36 H 4.011357 5.451979 6.766148 10.955719 2.751276 37 H 3.215207 6.383658 7.831566 10.044980 3.485542 38 H 3.791414 2.022789 4.124559 9.717979 1.926809 39 H 5.189903 3.546170 4.892211 11.389931 2.708217 40 H 7.569757 5.761943 5.187873 15.011291 4.704457 41 H 7.496750 5.171374 5.594074 13.839601 4.699508 42 H 6.391769 3.221580 2.148689 13.049841 3.916584 43 H 3.348721 7.279777 8.626351 7.722122 5.746043 44 H 7.243184 2.096524 2.144323 12.332894 4.891120 45 H 4.094019 8.319303 9.975240 5.620350 7.049336 46 H 2.439645 6.057729 8.211359 5.636705 4.834598 47 H 5.828051 9.795591 11.637037 3.484031 8.848193 48 H 4.828941 7.982049 10.184803 3.483128 7.227357 11 12 13 14 15 11 C 0.000000 12 C 2.538504 0.000000 13 C 2.516238 2.524211 0.000000 14 C 1.526050 3.891123 3.053236 0.000000 15 C 1.500159 2.877563 3.848402 2.482066 0.000000 16 C 3.166470 3.064880 1.390010 3.837512 4.485000 17 C 3.538525 3.649046 1.392286 3.572195 4.870955 18 C 3.659837 4.404799 5.861490 4.257521 2.213828 19 C 4.437060 4.368688 2.443115 4.848347 5.817180 20 C 4.712533 4.803873 2.431804 4.631679 6.126001 21 C 4.793911 2.523324 3.433032 5.994839 5.378318 22 C 3.902215 4.474559 6.137578 4.769900 2.429406 23 C 5.050023 5.066217 2.783938 5.154251 6.497491 24 C 4.919484 5.549802 6.994207 5.287188 3.574025 25 C 5.582125 3.463992 3.997978 6.491815 6.157592 26 C 6.147481 6.651735 8.278120 6.576910 4.715767 27 C 5.193355 5.856675 7.015413 5.292500 4.109177 28 C 7.334078 7.796901 9.379657 7.635353 5.959843 29 C 6.551570 7.128291 8.281454 6.556063 5.490780 30 C 7.511598 8.009371 9.385374 7.630104 6.287683 31 C 8.883207 9.339023 10.683018 8.927773 7.696051 32 H 1.090393 2.801459 2.632939 2.152678 2.109252 33 H 2.847651 1.088492 3.444002 4.170712 2.626895 34 H 2.715717 1.085450 2.892948 4.193435 3.017030 35 H 2.153317 4.161996 3.515423 1.086996 2.720292 36 H 2.163773 4.222192 2.677882 1.088635 3.432189 37 H 2.157550 4.687671 3.994024 1.088438 2.726728 38 H 3.217931 2.428197 2.676461 3.756787 3.735776 39 H 3.718291 3.897127 2.125183 3.560536 4.884588 40 H 5.154057 5.039608 3.415726 5.639069 6.467334 41 H 5.587659 5.716874 3.414075 5.322401 6.974150 42 H 4.945380 2.859034 3.759684 6.230804 5.518532 43 H 4.933800 5.329658 7.130840 5.815282 3.485381 44 H 6.436204 4.443597 4.779361 7.212267 7.011347 45 H 6.333686 6.786223 8.537431 6.903919 4.842707 46 H 4.539632 5.296277 6.181411 4.508760 3.702259 47 H 8.271379 8.678011 10.356214 8.617328 6.853236 48 H 7.011717 7.590312 8.536837 6.864859 6.119727 16 17 18 19 20 16 C 0.000000 17 C 2.366280 0.000000 18 C 6.620693 6.742516 0.000000 19 C 1.380313 2.780256 7.974617 0.000000 20 C 2.749493 1.388128 8.080320 2.420984 0.000000 21 C 3.411447 4.183454 6.841293 4.139022 4.805382 22 C 6.634006 7.217887 1.368530 7.988127 8.492221 23 C 2.357857 2.379781 8.595538 1.383326 1.382118 24 C 7.889626 7.713603 1.466488 9.232331 9.081682 25 C 4.525090 4.135416 7.350664 5.118730 4.765853 26 C 9.093841 9.062669 2.502790 10.454045 10.429843 27 C 8.090733 7.495843 2.474411 9.377372 8.859774 28 C 10.285641 10.051397 3.768427 11.635660 11.428318 29 C 9.406655 8.658348 3.750476 10.674530 10.009004 30 C 10.430451 9.874940 4.258564 11.740422 11.242090 31 C 11.773121 11.089231 5.685171 13.066922 12.444041 32 H 2.763390 3.831934 4.305723 3.981755 4.798306 33 H 4.117698 4.453629 3.636192 5.439935 5.704087 34 H 2.947818 4.200609 4.656553 4.234137 5.202549 35 H 4.555817 3.779926 4.043303 5.570377 4.937476 36 H 3.378937 2.936501 5.316938 4.153437 3.785627 37 H 4.559436 4.568354 4.297970 5.512687 5.516500 38 H 3.948892 2.841962 4.895246 4.994217 4.150486 39 H 3.343276 1.079617 6.515199 3.859830 2.142450 40 H 2.146510 3.859105 8.640206 1.078901 3.402922 41 H 3.828987 2.159388 8.835621 3.391557 1.079610 42 H 3.354801 4.697241 7.070974 4.019315 5.212636 43 H 7.546600 8.249379 2.210226 8.892631 9.512338 44 H 5.392389 4.648007 8.087988 5.857306 5.159947 45 H 9.211672 9.450232 2.732878 10.578928 10.795633 46 H 7.334793 6.546030 2.660184 8.572954 7.894521 47 H 11.211308 11.074962 4.640854 12.572076 12.452206 48 H 9.747653 8.744460 4.615125 10.956998 10.056733 21 22 23 24 25 21 C 0.000000 22 C 6.795821 0.000000 23 C 4.762591 8.802365 0.000000 24 C 7.902982 2.531764 9.737625 0.000000 25 C 2.087163 7.656737 5.201673 8.127981 0.000000 26 C 8.924986 3.018149 11.034611 1.399088 9.223516 27 C 8.142202 3.764528 9.688758 1.398811 8.030829 28 C 10.008387 4.397712 12.130280 2.417476 10.104712 29 C 9.314657 4.943414 10.914552 2.418269 9.024581 30 C 10.189080 5.201893 12.080211 2.792271 10.017632 31 C 11.444772 6.605035 13.344651 4.218897 11.131510 32 H 4.767440 4.222501 4.830735 5.677562 5.908118 33 H 3.237709 3.780940 6.088320 4.669363 3.879873 34 H 2.642345 4.409302 5.187290 5.944139 4.126664 35 H 6.316638 4.846394 5.698579 4.823300 6.494325 36 H 5.972614 5.788806 4.294538 6.341762 6.425180 37 H 6.864280 4.693024 5.908729 5.325155 7.510246 38 H 3.745213 5.587735 5.039820 5.600271 3.221937 39 H 4.669225 7.180793 3.362994 7.315943 4.213348 40 H 4.590510 8.506439 2.156399 9.961549 5.816723 41 H 5.636569 9.353168 2.137072 9.737839 5.273814 42 H 1.077102 6.824696 4.898057 8.245355 3.143595 43 H 7.510701 1.076310 9.770068 2.937745 8.439156 44 H 3.128044 8.503303 5.726291 8.737412 1.077055 45 H 9.017760 2.719911 11.279666 2.156499 9.534629 46 H 7.559640 4.026553 8.786630 2.139531 7.345417 47 H 10.842965 5.055809 13.117191 3.396982 10.997351 48 H 9.684694 5.881701 11.063988 3.398111 9.181577 26 27 28 29 30 26 C 0.000000 27 C 2.409296 0.000000 28 C 1.381135 2.782328 0.000000 29 C 2.783158 1.381956 2.421866 0.000000 30 C 2.404904 2.404175 1.399064 1.397819 0.000000 31 C 3.708668 3.708808 2.446904 2.446647 1.426627 32 H 6.798556 6.118401 8.059623 7.492584 8.367021 33 H 5.714917 5.018666 6.824512 6.251253 7.060060 34 H 6.937008 6.458654 8.174428 7.771651 8.547133 35 H 6.173267 4.574855 7.098667 5.755717 6.923633 36 H 7.649446 6.268199 8.690174 7.496947 8.627155 37 H 6.508675 5.458455 7.582144 6.697845 7.668058 38 H 6.897610 5.301383 7.763557 6.380748 7.541701 39 H 8.693495 6.920598 9.574394 7.991046 9.265779 40 H 11.126628 10.212004 12.356662 11.536484 12.548774 41 H 11.111328 9.382844 12.034853 10.452102 11.738762 42 H 9.202146 8.638924 10.364384 9.866362 10.670910 43 H 2.908880 4.307046 4.241533 5.304782 5.280984 44 H 9.836052 8.500539 10.616052 9.386642 10.413037 45 H 1.080608 3.394093 2.125498 3.863701 3.378909 46 H 3.383265 1.079581 3.861819 2.140880 3.386970 47 H 2.140164 3.862535 1.080219 3.399997 2.152217 48 H 3.863514 2.141629 3.400149 1.080369 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.763625 0.000000 33 H 8.378465 3.318152 0.000000 34 H 9.917252 2.560079 1.772539 0.000000 35 H 8.158903 3.051500 4.248368 4.686868 0.000000 36 H 9.896076 2.502169 4.721070 4.511800 1.770779 37 H 8.965123 2.478442 4.895885 4.821367 1.768224 38 H 8.714693 4.021761 2.545540 3.482349 3.454790 39 H 10.411942 4.279435 4.488157 4.651620 3.446570 40 H 13.901732 4.517142 6.118219 4.701318 6.453515 41 H 12.876068 5.767344 6.551747 6.204033 5.483658 42 H 11.972561 4.686081 3.629362 2.540416 6.708651 43 H 6.613795 5.156202 4.594640 5.168543 5.904863 44 H 11.439757 6.842359 4.767120 5.174617 7.102925 45 H 4.570302 6.833663 5.873850 6.907791 6.658182 46 H 4.584525 5.546524 4.575532 5.997273 3.688208 47 H 2.667655 8.936972 7.687840 8.989497 8.125188 48 H 2.667326 8.015363 6.768116 8.331803 5.952917 36 37 38 39 40 36 H 0.000000 37 H 1.767638 0.000000 38 H 3.936950 4.793037 0.000000 39 H 3.062996 4.608948 2.380446 0.000000 40 H 4.974562 6.180788 5.966012 4.938651 0.000000 41 H 4.436057 6.200971 4.705227 2.493311 4.286161 42 H 6.206829 6.989393 4.557683 5.339105 4.235506 43 H 6.830974 5.666977 6.561774 8.231890 9.345395 44 H 7.102603 8.264682 3.738634 4.568806 6.584032 45 H 7.983475 6.758321 7.388547 9.192584 11.164548 46 H 5.412700 4.807449 4.441197 5.916659 9.457410 47 H 9.684381 8.511177 8.773122 10.623859 13.256541 48 H 7.718209 7.076587 6.503699 7.973620 11.874611 41 42 43 44 45 41 H 0.000000 42 H 6.130026 0.000000 43 H 10.392043 7.470357 0.000000 44 H 5.467609 4.156352 9.289277 0.000000 45 H 11.550485 9.175618 2.246155 10.224420 0.000000 46 H 8.370694 8.116039 4.775399 7.787493 4.282058 47 H 13.080574 11.154054 4.689549 11.516537 2.448553 48 H 10.393737 10.321699 6.322795 9.435257 4.944036 46 47 48 46 H 0.000000 47 H 4.942036 0.000000 48 H 2.473760 4.291511 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900334 0.0620044 0.0603198 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3300578342 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2902413713 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125083.chk" B after Tr= 0.000072 -0.000455 -0.000176 Rot= 1.000000 -0.000041 -0.000010 0.000027 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2785. Iteration 1 A*A^-1 deviation from orthogonality is 3.45D-15 for 1456 485. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2798. Iteration 1 A^-1*A deviation from orthogonality is 2.77D-15 for 1456 485. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55927112 A.U. after 8 cycles NFock= 8 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 -0.000006299 -0.000010679 -0.000089390 2 9 -0.000009474 -0.000006584 -0.000016743 3 9 -0.000068267 -0.000008959 -0.000022762 4 8 -0.000013505 0.000016296 -0.000041027 5 7 -0.000048415 0.000078968 0.000072877 6 7 0.000055166 0.000029035 -0.000006172 7 7 -0.000016334 0.000028348 -0.000006731 8 7 0.000005994 0.000022843 -0.000024247 9 7 -0.000021726 -0.000002453 0.000033583 10 6 -0.000022962 -0.000111070 0.000045658 11 6 -0.000010116 0.000069206 -0.000027503 12 6 0.000012987 -0.000040970 0.000011743 13 6 0.000027202 0.000009457 -0.000087552 14 6 0.000006391 0.000009094 0.000035774 15 6 -0.000011852 -0.000026868 0.000073067 16 6 0.000024061 -0.000000216 0.000040531 17 6 0.000052961 0.000002817 0.000069881 18 6 0.000001457 0.000023067 -0.000023400 19 6 -0.000072223 -0.000009799 -0.000041271 20 6 -0.000048630 -0.000006577 -0.000007788 21 6 0.000061738 -0.000085216 -0.000017090 22 6 -0.000005286 -0.000028266 0.000026556 23 6 0.000119042 0.000013548 0.000053526 24 6 -0.000022629 -0.000005483 -0.000040898 25 6 -0.000004402 -0.000002827 -0.000006244 26 6 -0.000012363 0.000015442 -0.000024005 27 6 -0.000008789 -0.000030019 0.000084286 28 6 -0.000018977 0.000004615 -0.000046181 29 6 0.000038559 0.000009918 0.000000783 30 6 -0.000000327 -0.000007366 0.000059265 31 6 0.000042976 0.000021264 -0.000077649 32 1 0.000008156 -0.000005200 0.000014351 33 1 0.000006941 -0.000009463 -0.000014701 34 1 -0.000003840 0.000007397 0.000015744 35 1 -0.000007345 0.000005666 0.000001606 36 1 -0.000019162 -0.000001424 -0.000019043 37 1 0.000002284 -0.000008795 -0.000004799 38 1 0.000005237 0.000012352 -0.000008801 39 1 -0.000001941 -0.000000300 -0.000012611 40 1 0.000012855 -0.000001795 -0.000001357 41 1 0.000004617 0.000002974 0.000009580 42 1 -0.000011250 0.000007176 0.000014190 43 1 -0.000007269 -0.000000299 -0.000004989 44 1 -0.000006888 0.000007570 0.000006612 45 1 0.000001255 0.000002644 0.000009661 46 1 -0.000012721 0.000004560 -0.000008820 47 1 0.000000774 0.000001797 -0.000005455 48 1 0.000002336 0.000004571 0.000007955 ------------------------------------------------------------------- Cartesian Forces: Max 0.000119042 RMS 0.000033118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000078009 RMS 0.000017870 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= -5.86D-07 DEPred=-5.50D-07 R= 1.06D+00 Trust test= 1.06D+00 RLast= 1.72D-02 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00145 0.00375 0.00451 0.00551 0.00745 Eigenvalues --- 0.00973 0.01085 0.01330 0.01575 0.01741 Eigenvalues --- 0.01749 0.01784 0.01821 0.01855 0.02041 Eigenvalues --- 0.02110 0.02121 0.02181 0.02187 0.02214 Eigenvalues --- 0.02223 0.02226 0.02235 0.02239 0.02255 Eigenvalues --- 0.02261 0.02285 0.02290 0.02315 0.02319 Eigenvalues --- 0.02332 0.02394 0.02466 0.02529 0.02586 Eigenvalues --- 0.02673 0.03230 0.04003 0.04910 0.04978 Eigenvalues --- 0.05529 0.05686 0.05747 0.05810 0.06136 Eigenvalues --- 0.06745 0.07005 0.08029 0.09304 0.12797 Eigenvalues --- 0.15527 0.15892 0.15972 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16003 0.16004 Eigenvalues --- 0.16009 0.16046 0.16167 0.16490 0.16844 Eigenvalues --- 0.18049 0.18709 0.19105 0.22025 0.22400 Eigenvalues --- 0.22522 0.22839 0.23360 0.23610 0.24182 Eigenvalues --- 0.24407 0.24576 0.24852 0.24970 0.24999 Eigenvalues --- 0.25040 0.25313 0.25591 0.25830 0.26615 Eigenvalues --- 0.28079 0.28238 0.29074 0.29857 0.30416 Eigenvalues --- 0.32019 0.32608 0.33449 0.34363 0.34923 Eigenvalues --- 0.34974 0.35059 0.35087 0.35367 0.35892 Eigenvalues --- 0.35915 0.35932 0.35956 0.36028 0.36093 Eigenvalues --- 0.36169 0.36261 0.36364 0.36478 0.36617 Eigenvalues --- 0.36667 0.40784 0.41701 0.42155 0.42901 Eigenvalues --- 0.43508 0.44956 0.46059 0.46200 0.46940 Eigenvalues --- 0.47346 0.47881 0.48000 0.48221 0.48536 Eigenvalues --- 0.48857 0.49299 0.49900 0.51501 0.53119 Eigenvalues --- 0.53666 0.54638 0.55944 0.58025 0.61706 Eigenvalues --- 0.65683 0.68196 1.29488 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-5.74129350D-07. DIIS inversion failure, remove point 10. RFO-DIIS uses 9 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.57517 -0.23144 -0.20433 -0.27935 0.11484 RFO-DIIS coefs: -0.04647 0.00900 0.02791 0.03465 0.00000 Iteration 1 RMS(Cart)= 0.00250229 RMS(Int)= 0.00000243 Iteration 2 RMS(Cart)= 0.00000430 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 3.29472 -0.00008 0.00027 -0.00031 -0.00004 3.29468 R2 3.23212 -0.00002 -0.00018 0.00005 -0.00013 3.23200 R3 2.55489 -0.00002 0.00004 -0.00004 -0.00000 2.55489 R4 2.53252 0.00007 -0.00001 0.00009 0.00008 2.53260 R5 2.65765 0.00005 -0.00009 0.00011 0.00002 2.65767 R6 1.83607 0.00001 -0.00004 0.00003 -0.00000 1.83607 R7 2.55142 0.00004 -0.00012 0.00010 -0.00002 2.55140 R8 2.73079 0.00006 -0.00005 0.00013 0.00008 2.73087 R9 2.53017 -0.00006 0.00003 -0.00008 -0.00005 2.53012 R10 2.44759 0.00005 0.00001 0.00004 0.00004 2.44763 R11 2.59990 -0.00001 0.00017 -0.00009 0.00008 2.59998 R12 2.49501 -0.00001 -0.00001 -0.00001 -0.00002 2.49499 R13 2.49647 0.00004 0.00004 0.00000 0.00005 2.49651 R14 2.55517 -0.00002 0.00012 -0.00009 0.00003 2.55521 R15 2.19131 -0.00003 0.00007 -0.00006 0.00001 2.19132 R16 2.93600 -0.00005 0.00010 -0.00018 -0.00008 2.93592 R17 2.91660 0.00003 -0.00008 0.00010 0.00002 2.91662 R18 2.88464 -0.00003 -0.00002 -0.00005 -0.00007 2.88457 R19 2.88382 -0.00002 -0.00007 -0.00001 -0.00008 2.88373 R20 2.83489 0.00000 -0.00007 0.00005 -0.00002 2.83487 R21 2.06054 0.00001 -0.00008 0.00006 -0.00002 2.06052 R22 2.05695 0.00000 -0.00002 0.00002 0.00000 2.05695 R23 2.05120 0.00001 -0.00000 0.00002 0.00002 2.05122 R24 2.62674 0.00003 -0.00012 0.00010 -0.00002 2.62671 R25 2.63104 -0.00006 0.00017 -0.00016 0.00001 2.63105 R26 2.05412 -0.00001 0.00005 -0.00004 0.00001 2.05414 R27 2.05722 0.00002 -0.00004 0.00007 0.00003 2.05725 R28 2.05685 0.00001 -0.00000 0.00002 0.00001 2.05686 R29 2.60841 0.00003 0.00001 0.00004 0.00006 2.60847 R30 2.62318 0.00002 -0.00010 0.00008 -0.00002 2.62316 R31 2.04018 0.00001 -0.00001 0.00001 0.00000 2.04018 R32 2.58615 0.00002 -0.00004 0.00005 0.00001 2.58615 R33 2.77126 -0.00001 -0.00004 0.00001 -0.00003 2.77123 R34 2.61411 -0.00004 -0.00004 -0.00004 -0.00008 2.61403 R35 2.03883 -0.00001 0.00001 -0.00002 -0.00001 2.03882 R36 2.61182 -0.00002 0.00012 -0.00009 0.00003 2.61185 R37 2.04017 -0.00001 0.00001 -0.00002 -0.00001 2.04016 R38 2.03543 0.00001 -0.00003 0.00003 0.00000 2.03543 R39 2.03393 -0.00001 0.00000 -0.00002 -0.00001 2.03392 R40 2.64389 -0.00001 0.00008 -0.00005 0.00003 2.64392 R41 2.64337 -0.00006 0.00004 -0.00010 -0.00006 2.64331 R42 2.03534 0.00001 -0.00002 0.00002 -0.00000 2.03534 R43 2.60997 0.00001 0.00004 -0.00002 0.00002 2.60999 R44 2.04205 0.00001 -0.00007 0.00006 -0.00001 2.04204 R45 2.61152 0.00004 -0.00001 0.00006 0.00005 2.61156 R46 2.04011 0.00001 -0.00004 0.00004 0.00000 2.04011 R47 2.64385 -0.00004 0.00003 -0.00007 -0.00004 2.64381 R48 2.04132 -0.00000 -0.00003 0.00002 -0.00002 2.04130 R49 2.64150 -0.00002 0.00006 -0.00006 -0.00001 2.64149 R50 2.04160 -0.00001 -0.00003 0.00001 -0.00003 2.04157 R51 2.69593 0.00004 -0.00010 0.00012 0.00002 2.69595 A1 1.56022 0.00002 -0.00008 0.00008 0.00000 1.56022 A2 1.86432 0.00002 -0.00008 0.00011 0.00003 1.86435 A3 2.09303 0.00001 -0.00015 0.00010 -0.00005 2.09299 A4 1.91283 -0.00000 0.00003 -0.00001 0.00002 1.91285 A5 2.26855 -0.00001 0.00020 -0.00016 0.00005 2.26860 A6 1.95342 -0.00001 -0.00007 0.00003 -0.00004 1.95338 A7 1.79044 0.00001 -0.00006 0.00003 -0.00002 1.79042 A8 1.79168 0.00001 -0.00020 0.00013 -0.00007 1.79161 A9 1.87190 0.00001 0.00002 -0.00001 0.00001 1.87191 A10 1.89707 -0.00000 -0.00003 -0.00001 -0.00004 1.89703 A11 1.92964 -0.00003 0.00008 -0.00014 -0.00006 1.92958 A12 1.92159 -0.00002 -0.00005 0.00003 -0.00001 1.92157 A13 1.91205 0.00000 -0.00016 0.00014 -0.00003 1.91202 A14 1.93068 0.00003 0.00014 -0.00001 0.00013 1.93082 A15 1.93894 -0.00002 0.00019 -0.00014 0.00005 1.93899 A16 1.94792 0.00001 -0.00002 0.00013 0.00011 1.94803 A17 1.85399 0.00001 -0.00032 0.00022 -0.00010 1.85388 A18 1.92343 0.00002 -0.00013 0.00018 0.00005 1.92348 A19 1.91284 -0.00000 0.00013 -0.00014 -0.00001 1.91283 A20 1.88449 -0.00002 0.00016 -0.00026 -0.00011 1.88438 A21 1.92825 0.00004 -0.00015 0.00017 0.00002 1.92827 A22 1.90164 -0.00001 -0.00012 0.00009 -0.00003 1.90160 A23 1.88108 -0.00002 0.00018 -0.00019 -0.00001 1.88107 A24 1.89151 -0.00003 -0.00005 -0.00006 -0.00012 1.89139 A25 1.95409 0.00000 0.00025 -0.00008 0.00017 1.95426 A26 1.90669 0.00001 -0.00011 0.00008 -0.00002 1.90667 A27 2.13831 0.00002 -0.00004 0.00001 -0.00003 2.13828 A28 2.11109 -0.00002 0.00010 -0.00006 0.00005 2.11114 A29 2.03378 0.00000 -0.00007 0.00005 -0.00002 2.03376 A30 1.91720 -0.00001 0.00016 -0.00012 0.00004 1.91724 A31 1.92999 0.00001 0.00002 0.00001 0.00003 1.93002 A32 1.92156 0.00001 -0.00009 0.00009 -0.00000 1.92156 A33 1.90172 -0.00000 -0.00002 -0.00003 -0.00005 1.90166 A34 1.89794 0.00000 -0.00005 0.00004 -0.00001 1.89793 A35 1.89491 -0.00000 -0.00002 0.00001 -0.00001 1.89490 A36 1.98677 0.00000 0.00003 -0.00001 0.00002 1.98679 A37 2.11771 -0.00006 -0.00002 -0.00018 -0.00019 2.11752 A38 2.17870 0.00006 -0.00001 0.00018 0.00017 2.17887 A39 2.07535 0.00001 -0.00010 0.00006 -0.00004 2.07531 A40 2.04811 -0.00000 -0.00003 0.00001 -0.00002 2.04808 A41 2.15970 -0.00001 0.00013 -0.00007 0.00006 2.15976 A42 2.12930 -0.00000 -0.00002 -0.00000 -0.00002 2.12928 A43 2.05987 0.00001 0.00005 0.00004 0.00008 2.05995 A44 2.09400 -0.00001 -0.00003 -0.00003 -0.00006 2.09394 A45 2.00011 -0.00001 -0.00005 -0.00000 -0.00005 2.00005 A46 2.07559 -0.00000 0.00016 -0.00007 0.00008 2.07568 A47 2.20748 0.00001 -0.00010 0.00007 -0.00003 2.20745 A48 2.04407 -0.00001 -0.00007 -0.00000 -0.00007 2.04400 A49 2.11350 -0.00000 0.00001 -0.00003 -0.00002 2.11347 A50 2.12562 0.00002 0.00006 0.00003 0.00009 2.12571 A51 2.06682 0.00000 0.00003 -0.00001 0.00001 2.06683 A52 2.12231 -0.00000 -0.00004 0.00002 -0.00003 2.12228 A53 2.09405 0.00000 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0.00007 -2.89795 D42 -2.94911 -0.00000 -0.00008 0.00001 -0.00006 -2.94918 D43 1.25181 -0.00000 0.00020 -0.00016 0.00004 1.25185 D44 -0.85236 0.00000 0.00021 -0.00017 0.00004 -0.85232 D45 -0.83328 0.00001 -0.00022 0.00020 -0.00002 -0.83330 D46 -2.91554 0.00001 0.00005 0.00003 0.00009 -2.91545 D47 1.26347 0.00001 0.00007 0.00002 0.00009 1.26356 D48 -3.04000 -0.00000 -0.00035 0.00020 -0.00015 -3.04015 D49 0.10138 -0.00000 -0.00003 -0.00009 -0.00012 0.10127 D50 1.18384 -0.00000 -0.00032 0.00022 -0.00010 1.18374 D51 -1.95796 -0.00000 0.00000 -0.00007 -0.00007 -1.95803 D52 -0.93763 -0.00000 -0.00024 0.00009 -0.00015 -0.93779 D53 2.20375 -0.00000 0.00008 -0.00020 -0.00012 2.20363 D54 1.12571 0.00000 0.00011 0.00002 0.00012 1.12583 D55 -0.97391 0.00001 0.00002 0.00013 0.00014 -0.97376 D56 -3.06787 0.00000 0.00009 0.00005 0.00014 -3.06773 D57 -1.04253 -0.00001 0.00009 -0.00018 -0.00009 -1.04262 D58 3.14104 -0.00001 0.00000 -0.00007 -0.00007 3.14097 D59 1.04708 -0.00001 0.00008 -0.00015 -0.00007 1.04700 D60 -3.11405 0.00000 -0.00010 0.00012 0.00002 -3.11403 D61 1.06952 0.00001 -0.00019 0.00023 0.00004 1.06957 D62 -1.02444 0.00000 -0.00011 0.00015 0.00004 -1.02440 D63 1.84114 0.00002 0.00117 0.00017 0.00134 1.84248 D64 -1.29471 0.00002 0.00103 0.00025 0.00128 -1.29343 D65 -2.27899 0.00001 0.00130 0.00022 0.00152 -2.27747 D66 0.86834 0.00001 0.00116 0.00029 0.00146 0.86980 D67 -0.19022 0.00001 0.00148 -0.00001 0.00147 -0.18875 D68 2.95712 0.00001 0.00134 0.00007 0.00141 2.95853 D69 0.00572 -0.00000 0.00030 -0.00028 0.00002 0.00574 D70 3.13878 -0.00000 0.00029 -0.00023 0.00006 3.13884 D71 -3.13567 -0.00000 -0.00001 -0.00000 -0.00001 -3.13568 D72 -0.00261 0.00000 -0.00002 0.00005 0.00003 -0.00258 D73 -3.14061 0.00000 -0.00027 0.00026 -0.00001 -3.14062 D74 0.00739 0.00000 -0.00032 0.00033 0.00001 0.00741 D75 0.00079 0.00000 0.00004 -0.00002 0.00002 0.00081 D76 -3.13439 0.00000 -0.00002 0.00006 0.00004 -3.13435 D77 3.13578 0.00000 0.00003 -0.00003 -0.00000 3.13578 D78 -0.00301 0.00000 -0.00000 0.00000 -0.00000 -0.00301 D79 0.00260 -0.00000 0.00004 -0.00008 -0.00004 0.00256 D80 -3.13619 -0.00000 0.00000 -0.00004 -0.00004 -3.13623 D81 0.00088 -0.00000 -0.00007 0.00003 -0.00005 0.00083 D82 -3.14060 -0.00000 0.00013 -0.00009 0.00004 -3.14056 D83 3.13594 -0.00000 -0.00002 -0.00005 -0.00007 3.13587 D84 -0.00554 -0.00000 0.00019 -0.00017 0.00002 -0.00552 D85 0.00386 -0.00000 0.00002 0.00009 0.00011 0.00398 D86 -3.13828 0.00000 -0.00070 0.00022 -0.00048 -3.13876 D87 -3.14059 0.00000 0.00028 0.00014 0.00042 -3.14017 D88 0.00046 0.00000 -0.00044 0.00027 -0.00017 0.00028 D89 -3.05819 -0.00001 -0.00439 -0.00024 -0.00463 -3.06281 D90 0.08306 -0.00001 -0.00458 -0.00007 -0.00465 0.07841 D91 0.08638 -0.00002 -0.00466 -0.00029 -0.00494 0.08143 D92 -3.05557 -0.00002 -0.00485 -0.00012 -0.00497 -3.06053 D93 -3.14134 0.00000 -0.00008 0.00007 -0.00001 -3.14134 D94 -0.00075 0.00000 -0.00007 0.00008 0.00001 -0.00074 D95 -0.00256 0.00000 -0.00005 0.00004 -0.00001 -0.00257 D96 3.13802 0.00000 -0.00004 0.00005 0.00001 3.13803 D97 3.13967 0.00000 0.00010 -0.00005 0.00005 3.13972 D98 -0.00091 -0.00000 0.00009 -0.00006 0.00003 -0.00088 D99 -0.00204 0.00000 -0.00010 0.00007 -0.00004 -0.00207 D100 3.14057 -0.00000 -0.00011 0.00006 -0.00006 3.14051 D101 -3.13897 -0.00000 -0.00032 0.00005 -0.00027 -3.13924 D102 0.00878 -0.00000 -0.00062 0.00005 -0.00057 0.00821 D103 0.00297 -0.00000 -0.00013 -0.00012 -0.00025 0.00272 D104 -3.13247 -0.00000 -0.00044 -0.00011 -0.00055 -3.13301 D105 3.13996 0.00000 0.00029 -0.00007 0.00021 3.14017 D106 0.00002 0.00000 0.00027 -0.00006 0.00021 0.00023 D107 -0.00197 0.00000 0.00010 0.00009 0.00019 -0.00178 D108 3.14128 0.00000 0.00009 0.00010 0.00019 3.14147 D109 -0.00207 0.00000 0.00006 0.00007 0.00013 -0.00193 D110 -3.14032 0.00000 -0.00005 0.00002 -0.00003 -3.14035 D111 3.13345 0.00000 0.00036 0.00006 0.00042 3.13388 D112 -0.00480 0.00000 0.00025 0.00002 0.00027 -0.00453 D113 0.00009 0.00000 -0.00001 -0.00001 -0.00001 0.00008 D114 -3.14079 0.00000 -0.00012 0.00004 -0.00008 -3.14088 D115 3.14000 -0.00000 0.00001 -0.00002 -0.00001 3.13999 D116 -0.00088 -0.00000 -0.00010 0.00003 -0.00008 -0.00096 D117 0.00014 0.00000 0.00004 0.00001 0.00005 0.00019 D118 -3.13981 -0.00000 0.00000 -0.00003 -0.00003 -3.13984 D119 3.13840 0.00000 0.00015 0.00006 0.00021 3.13861 D120 -0.00154 0.00000 0.00011 0.00001 0.00013 -0.00141 D121 0.00084 -0.00000 -0.00006 -0.00004 -0.00011 0.00073 D122 3.14079 -0.00000 -0.00003 -0.00000 -0.00003 3.14076 D123 -3.14145 -0.00000 0.00005 -0.00009 -0.00004 -3.14149 D124 -0.00151 -0.00000 0.00008 -0.00004 0.00004 -0.00147 Item Value Threshold Converged? Maximum Force 0.000078 0.000002 NO RMS Force 0.000018 0.000001 NO Maximum Displacement 0.015927 0.000006 NO RMS Displacement 0.002503 0.000004 NO Predicted change in Energy=-2.831270D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747625 -1.556918 2.602880 2 9 0 -3.559602 -0.956049 1.728836 3 9 0 -6.920560 -0.961017 -1.518665 4 8 0 -0.781595 0.325130 -1.207040 5 7 0 -2.194438 1.986214 0.816765 6 7 0 1.565771 -1.041058 0.234990 7 7 0 -1.986184 2.729557 -0.290918 8 7 0 -3.810483 3.454692 0.811606 9 7 0 8.667427 0.755251 -1.749963 10 6 0 -1.504061 -0.180200 -0.111326 11 6 0 -0.862456 -1.541267 0.275430 12 6 0 -1.383766 0.815297 1.061969 13 6 0 -2.967972 -0.394017 -0.487212 14 6 0 -0.773272 -2.469445 -0.932553 15 6 0 0.493965 -1.358128 0.889456 16 6 0 -3.929938 -0.774144 0.441346 17 6 0 -3.404908 -0.213540 -1.796789 18 6 0 2.659234 -0.930641 1.062704 19 6 0 -5.260231 -0.971377 0.130272 20 6 0 -4.730886 -0.400922 -2.162226 21 6 0 -3.290565 2.421738 1.450349 22 6 0 2.400025 -1.173608 2.384318 23 6 0 -5.635154 -0.777068 -1.186980 24 6 0 3.956640 -0.573041 0.480128 25 6 0 -2.980372 3.597176 -0.246196 26 6 0 5.123458 -0.535678 1.251252 27 6 0 4.036189 -0.260681 -0.881006 28 6 0 6.335491 -0.193699 0.684159 29 6 0 5.243449 0.081873 -1.459839 30 6 0 6.401750 0.117580 -0.678204 31 6 0 7.651694 0.469339 -1.269131 32 1 0 -1.515731 -1.982879 1.028517 33 1 0 -0.341988 1.118476 1.149147 34 1 0 -1.708804 0.377820 2.000687 35 1 0 -0.100834 -2.046222 -1.674363 36 1 0 -1.754891 -2.607139 -1.382695 37 1 0 -0.391489 -3.442531 -0.629144 38 1 0 -1.026928 1.260832 -1.298117 39 1 0 -2.676390 0.075201 -2.539396 40 1 0 -5.972251 -1.261886 0.887006 41 1 0 -5.062480 -0.260086 -3.179946 42 1 0 -3.658203 1.967823 2.355309 43 1 0 3.074867 -1.149764 3.222441 44 1 0 -3.102165 4.356430 -1.000348 45 1 0 5.089783 -0.780487 2.303220 46 1 0 3.135219 -0.289960 -1.475051 47 1 0 7.231572 -0.168545 1.286872 48 1 0 5.296038 0.322382 -2.511769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435899 0.000000 3 F 8.726013 4.673578 0.000000 4 O 4.516205 4.240059 6.279982 0.000000 5 N 4.939608 3.369341 6.039589 2.975081 0.000000 6 N 2.557807 5.339311 8.665998 3.075068 4.862305 7 N 5.849926 4.487620 6.282974 2.841052 1.350144 8 N 7.007228 4.512082 5.882281 4.800338 2.183587 9 N 9.328271 12.826957 15.683891 9.474376 11.228690 10 C 3.785810 2.865900 5.650552 1.406379 2.455875 11 C 2.830129 3.119208 6.344769 2.384888 3.809244 12 C 3.541841 2.883858 6.361686 2.398181 1.445117 13 C 4.970581 2.361519 4.124116 2.411549 2.822093 14 C 3.955392 4.139685 6.356731 2.808035 4.993268 15 C 1.743469 4.159042 7.805890 2.975854 4.291552 16 C 5.211964 1.351987 3.580556 3.719898 3.282145 17 C 6.197200 3.606283 3.604980 2.742214 3.624199 18 C 2.533498 6.254462 9.921534 4.309061 5.668039 19 C 6.523112 2.334048 2.340042 4.850516 4.314823 20 C 7.352323 4.101272 2.350010 4.127521 4.583271 21 C 5.784895 3.399909 5.782296 4.213361 1.338882 22 C 1.710298 5.999512 10.107016 5.026607 5.792305 23 C 7.463985 3.583564 1.340195 4.977175 4.846570 24 C 3.971380 7.628882 11.066127 5.109219 6.670747 25 C 6.969927 4.996810 6.158034 4.057601 2.083933 26 C 4.692307 8.706338 12.365748 6.453979 7.752440 27 C 4.963098 8.061690 10.997610 4.864208 6.837520 28 C 6.063340 9.979247 13.459721 7.382326 8.805072 29 C 6.277241 9.420119 12.208776 6.035250 8.008222 30 C 6.748228 10.304127 13.392299 7.205775 8.923070 31 C 8.170945 11.692420 14.644411 8.434751 10.178320 32 H 2.789775 2.392119 6.061725 3.295994 4.032268 33 H 3.233934 3.872045 7.397237 2.524731 2.072443 34 H 3.184320 2.297512 6.429675 3.339461 2.055345 35 H 4.387950 4.973259 6.907284 2.511003 5.181644 36 H 4.821862 3.957865 5.423315 3.094570 5.111723 37 H 3.911406 4.666862 7.041160 3.831634 5.900216 38 H 5.128989 4.526746 6.302392 0.971607 2.522297 39 H 6.389890 4.478989 4.486492 2.329782 3.892051 40 H 6.941758 2.573536 2.603280 5.817779 4.982666 41 H 8.299408 5.180651 2.589135 4.749822 5.407886 42 H 5.647691 2.991859 5.850534 4.864529 2.123691 43 H 2.442475 6.803275 11.064460 6.055403 6.586897 44 H 7.922867 5.990002 6.566889 4.656086 3.121504 45 H 4.421196 8.670213 12.605068 6.929459 7.932469 46 H 4.892372 7.451791 10.078239 3.973865 6.232065 47 H 6.760253 10.828893 14.449287 8.406793 9.680582 48 H 7.097849 9.901488 12.323905 6.216104 8.363893 6 7 8 9 10 6 N 0.000000 7 N 5.206773 0.000000 8 N 7.031952 2.251543 0.000000 9 N 7.589486 10.932800 13.021016 0.000000 10 C 3.207004 2.954891 4.402707 10.345017 0.000000 11 C 2.479542 4.452353 5.825629 10.009740 1.553622 12 C 3.581859 2.420248 3.594168 10.437292 1.543408 13 C 4.636277 3.280114 4.148410 11.760012 1.526449 14 C 2.979021 5.377031 6.882015 10.009677 2.539509 15 C 1.295232 4.924793 6.457366 8.845247 2.526101 16 C 5.506055 4.073121 4.246695 12.877674 2.557948 17 C 5.433282 3.597533 4.519307 12.111236 2.540692 18 C 1.375851 6.067062 7.819938 6.844832 4.390277 19 C 6.827160 4.959203 4.707023 14.159668 3.846186 20 C 6.767887 4.564546 4.955459 13.454423 3.829792 21 C 6.087040 2.197310 1.321098 12.490507 3.521436 22 C 2.309364 6.452163 7.903480 7.751975 4.738880 23 C 7.344726 5.139487 5.023102 14.395443 4.310361 24 C 2.448548 6.842427 8.755610 5.378586 5.506668 25 C 6.512462 1.320293 1.352158 12.083422 4.057863 26 C 3.734346 7.974149 9.794470 4.820115 6.775470 27 C 2.820887 6.749718 8.845292 4.820329 5.594037 28 C 4.865182 8.873920 10.782754 3.501912 7.879819 29 C 4.202230 7.787438 9.925173 3.501605 6.885932 30 C 5.055992 8.793739 10.846454 2.586230 7.931700 31 C 6.448422 9.947571 12.025943 1.159595 9.251500 32 H 3.318489 4.916227 5.905939 10.904771 2.132846 33 H 3.023047 2.715280 4.195509 9.471343 2.150759 34 H 3.981676 3.295308 3.911279 11.039747 2.194061 35 H 2.726454 5.317567 7.085308 9.205236 2.809656 36 H 4.012020 5.452137 6.766551 10.957430 2.751241 37 H 3.216312 6.383738 7.831792 10.046968 3.485507 38 H 3.790936 2.022813 4.124576 9.718040 1.926836 39 H 5.190297 3.546497 4.892477 11.391570 2.708341 40 H 7.569389 5.762626 5.188934 15.011417 4.704406 41 H 7.497027 5.171852 5.594601 13.841464 4.699485 42 H 6.390541 3.221553 2.148717 13.047788 3.916455 43 H 3.348739 7.280594 8.626771 7.722086 5.746358 44 H 7.242137 2.096526 2.144300 12.331006 4.891350 45 H 4.094403 8.313799 9.968771 5.620171 7.047635 46 H 2.439581 6.062047 8.215473 5.636787 4.836808 47 H 5.828297 9.790579 11.631023 3.483884 8.846828 48 H 4.828928 7.984824 10.187488 3.483388 7.228835 11 12 13 14 15 11 C 0.000000 12 C 2.538464 0.000000 13 C 2.516149 2.524304 0.000000 14 C 1.526005 3.891060 3.053267 0.000000 15 C 1.500148 2.877397 3.848342 2.482062 0.000000 16 C 3.166299 3.065043 1.389998 3.837471 4.484725 17 C 3.538504 3.649112 1.392292 3.572327 4.871058 18 C 3.659913 4.403879 5.861370 4.258059 2.213854 19 C 4.436921 4.368895 2.443170 4.848361 5.816933 20 C 4.712463 4.803940 2.431786 4.631802 6.126016 21 C 4.793908 2.523366 3.433174 5.994886 5.378165 22 C 3.902097 4.474531 6.137495 4.769764 2.429347 23 C 5.049880 5.066330 2.783929 5.154296 6.497331 24 C 4.919659 5.548509 6.994144 5.288107 3.574077 25 C 5.582227 3.464001 3.998482 6.492016 6.157578 26 C 6.147732 6.648678 8.277293 6.578745 4.715880 27 C 5.193647 5.857371 7.016490 5.292657 4.109292 28 C 7.334401 7.794083 9.379054 7.637230 5.959988 29 C 6.551933 7.128633 8.282507 6.556538 5.490937 30 C 7.511982 8.008075 9.385622 7.631404 6.287861 31 C 8.883634 9.337733 10.683356 8.929154 7.696247 32 H 1.090381 2.801486 2.632664 2.152624 2.109154 33 H 2.847543 1.088494 3.443994 4.170451 2.626752 34 H 2.715826 1.085462 2.893246 4.193571 3.016711 35 H 2.153309 4.161937 3.515621 1.087001 2.720372 36 H 2.163770 4.222225 2.677941 1.088652 3.432207 37 H 2.157515 4.687598 3.993977 1.088445 2.726703 38 H 3.217896 2.428135 2.676517 3.756719 3.735979 39 H 3.718410 3.897236 2.125240 3.560762 4.884937 40 H 5.153841 5.039791 3.415752 5.639005 6.466932 41 H 5.587598 5.716925 3.414048 5.322532 6.974225 42 H 4.945282 2.859040 3.759605 6.230747 5.518259 43 H 4.933625 5.329963 7.130819 5.814956 3.485296 44 H 6.436360 4.443610 4.779964 7.212552 7.011397 45 H 6.334025 6.781893 8.536000 6.906390 4.842927 46 H 4.539973 5.298989 6.183494 4.507856 3.702445 47 H 8.271679 8.674248 10.355140 8.619601 6.853349 48 H 7.012041 7.591729 8.538497 6.864746 6.119832 16 17 18 19 20 16 C 0.000000 17 C 2.366259 0.000000 18 C 6.620254 6.742755 0.000000 19 C 1.380343 2.780307 7.974272 0.000000 20 C 2.749436 1.388119 8.080511 2.420986 0.000000 21 C 3.411826 4.183500 6.840236 4.139495 4.805480 22 C 6.633487 7.218077 1.368534 7.987562 8.492232 23 C 2.357798 2.379796 8.595437 1.383285 1.382132 24 C 7.889237 7.714011 1.466470 9.232106 9.082112 25 C 4.525796 4.135955 7.349796 5.119683 4.766577 26 C 9.092678 9.062414 2.502788 10.453106 10.429674 27 C 8.091443 7.497387 2.474442 9.378230 8.861310 28 C 10.284693 10.051411 3.768454 11.634962 11.428453 29 C 9.407354 8.659959 3.750544 10.675443 10.010685 30 C 10.430357 9.875799 4.258633 11.740582 11.243076 31 C 11.773113 11.090230 5.685249 13.067203 12.445210 32 H 2.763006 3.831697 4.305660 3.981364 4.797984 33 H 4.117812 4.453570 3.635064 5.440101 5.704050 34 H 2.948220 4.200869 4.655281 4.234550 5.202812 35 H 4.555924 3.780293 4.044012 5.570581 4.937854 36 H 3.379027 2.936553 5.317435 4.153576 3.785711 37 H 4.559261 4.568421 4.298703 5.512528 5.516529 38 H 3.948964 2.842047 4.895285 4.994387 4.150592 39 H 3.343290 1.079618 6.515806 3.859882 2.142406 40 H 2.146520 3.859150 8.639625 1.078895 3.402949 41 H 3.828925 2.159360 8.835983 3.391547 1.079604 42 H 3.354919 4.697065 7.069790 4.019474 5.212458 43 H 7.546050 8.249646 2.210255 8.891973 9.512370 44 H 5.393188 4.648720 8.087213 5.858419 5.160919 45 H 9.209885 9.449406 2.732946 10.577378 10.794898 46 H 7.336447 6.548482 2.660308 8.574670 7.896843 47 H 11.209861 11.074552 4.640832 12.570895 12.451935 48 H 9.748943 8.746706 4.615156 10.958513 10.059053 21 22 23 24 25 21 C 0.000000 22 C 6.795707 0.000000 23 C 4.762874 8.802018 0.000000 24 C 7.901393 2.531733 9.737729 0.000000 25 C 2.087137 7.656935 5.202591 8.126524 0.000000 26 C 8.920860 3.017927 11.034082 1.399105 9.219268 27 C 8.143213 3.764679 9.689951 1.398778 8.032321 28 C 10.004425 4.397573 12.130037 2.417532 10.100574 29 C 9.315233 4.943566 10.915871 2.418318 9.025604 30 C 10.187289 5.201924 12.080823 2.792356 10.015909 31 C 11.442922 6.605073 13.345434 4.218991 11.129717 32 H 4.767456 4.222116 4.830326 5.677607 5.908222 33 H 3.237796 3.781261 6.088364 4.667657 3.879691 34 H 2.642431 4.408694 5.187601 5.942516 4.126696 35 H 6.316714 4.846509 5.698858 4.824436 6.494562 36 H 5.972775 5.788672 4.294637 6.342653 6.425493 37 H 6.864299 4.692709 5.908629 5.326413 7.510422 38 H 3.745106 5.588455 5.039953 5.600106 3.221953 39 H 4.669209 7.181398 3.362986 7.316750 4.213725 40 H 4.591066 8.505571 2.156410 9.961070 5.817729 41 H 5.636622 9.353318 2.137087 9.738512 5.274517 42 H 1.077102 6.824336 4.898017 8.243672 3.143577 43 H 7.510969 1.076304 9.769665 2.937756 8.439834 44 H 3.128009 8.503610 5.727448 8.736030 1.077054 45 H 9.011763 2.719544 11.278554 2.156551 9.528424 46 H 7.563199 4.026919 8.788612 2.139531 7.349855 47 H 10.837512 5.055530 13.116512 3.397004 10.991577 48 H 9.686869 5.881883 11.065930 3.398120 9.184556 26 27 28 29 30 26 C 0.000000 27 C 2.409211 0.000000 28 C 1.381147 2.782268 0.000000 29 C 2.783125 1.381980 2.421823 0.000000 30 C 2.404907 2.404181 1.399042 1.397816 0.000000 31 C 3.708688 3.708833 2.446907 2.446659 1.426636 32 H 6.798738 6.118502 8.059866 7.492773 8.367278 33 H 5.711196 5.019167 6.821052 6.251277 7.058258 34 H 6.933682 6.458853 8.171326 7.771529 8.545483 35 H 6.175289 4.575209 7.100757 5.756403 6.925169 36 H 7.651164 6.268506 8.691999 7.497566 8.628510 37 H 6.511553 5.458199 7.584980 6.698060 7.669738 38 H 6.895940 5.303220 7.762106 6.382299 7.541656 39 H 8.693666 6.922557 9.574843 7.993081 9.267063 40 H 11.125413 10.212598 12.355674 11.537127 12.548653 41 H 11.111472 9.384611 12.035342 10.454085 11.740099 42 H 9.198045 8.639655 10.360446 9.866691 10.669033 43 H 2.908507 4.307306 4.241297 5.305038 5.281036 44 H 9.831749 8.502238 10.611814 9.387878 10.411341 45 H 1.080602 3.394046 2.125433 3.863663 3.378856 46 H 3.383224 1.079581 3.861761 2.140824 3.386927 47 H 2.140140 3.862467 1.080211 3.399965 2.152207 48 H 3.863467 2.141628 3.400112 1.080355 2.150931 31 32 33 34 35 31 C 0.000000 32 H 9.763926 0.000000 33 H 8.376658 3.318227 0.000000 34 H 9.915594 2.560331 1.772534 0.000000 35 H 8.160512 3.051476 4.248020 4.686954 0.000000 36 H 9.897548 2.502167 4.720882 4.512136 1.770763 37 H 8.966889 2.478376 4.895667 4.821454 1.768231 38 H 8.714688 4.021668 2.545291 3.482351 3.454825 39 H 10.413368 4.279349 4.488118 4.651898 3.447058 40 H 13.901724 4.516682 6.118390 4.701691 6.453629 41 H 12.877636 5.767028 6.551681 6.204275 5.484067 42 H 11.970622 4.686002 3.629532 2.540477 6.708628 43 H 6.613853 5.155674 4.595472 5.168144 5.904863 44 H 11.437972 6.842507 4.766891 5.174649 7.103255 45 H 4.570245 6.833991 5.868738 6.903187 6.660763 46 H 4.584483 5.546636 4.578327 5.999270 3.687305 47 H 2.667686 8.937219 7.683372 8.985454 8.127654 48 H 2.667370 8.015489 6.769299 8.332655 5.952962 36 37 38 39 40 36 H 0.000000 37 H 1.767649 0.000000 38 H 3.936785 4.793008 0.000000 39 H 3.063016 4.609152 2.380592 0.000000 40 H 4.974673 6.180520 5.966161 4.938697 0.000000 41 H 4.436093 6.201025 4.705332 2.493220 4.286186 42 H 6.206895 6.989300 4.557517 5.338924 4.235770 43 H 6.830650 5.666314 6.562860 8.232634 9.344365 44 H 7.103001 8.264947 3.738716 4.569340 6.585209 45 H 7.985749 6.762365 7.385849 9.192202 11.162706 46 H 5.412118 4.805406 4.445192 5.919542 9.458856 47 H 9.686580 8.514761 8.770867 10.623910 13.255045 48 H 7.718322 7.075790 6.506423 7.976307 11.875854 41 42 43 44 45 41 H 0.000000 42 H 6.129814 0.000000 43 H 10.392233 7.470308 0.000000 44 H 5.468610 4.156327 9.290094 0.000000 45 H 11.550081 9.169689 2.245266 10.218096 0.000000 46 H 8.373161 8.119103 4.775912 7.792255 4.282087 47 H 13.080694 11.148670 4.689074 11.510556 2.448407 48 H 10.396376 10.323486 6.323130 9.438631 4.943984 46 47 48 46 H 0.000000 47 H 4.941970 0.000000 48 H 2.473638 4.291500 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900091 0.0620094 0.0603189 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3019920570 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2621771173 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125083.chk" B after Tr= 0.000070 -0.000166 0.000088 Rot= 1.000000 -0.000135 -0.000002 0.000005 Ang= -0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 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 2.55D-15 for 1456 485. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 236. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 1328 227. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55927150 A.U. after 7 cycles NFock= 7 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 -0.000033038 0.000012084 -0.000085987 2 9 -0.000008465 -0.000002278 -0.000014142 3 9 -0.000040277 -0.000005220 -0.000011016 4 8 -0.000009357 0.000020830 -0.000041322 5 7 -0.000019972 0.000036071 0.000060539 6 7 0.000055762 0.000023330 0.000016615 7 7 -0.000013797 0.000038462 -0.000004587 8 7 0.000026298 -0.000019197 -0.000039560 9 7 -0.000035119 -0.000020185 0.000025734 10 6 -0.000003624 -0.000096691 0.000033676 11 6 -0.000010658 0.000068739 -0.000014268 12 6 -0.000007149 -0.000026146 0.000012606 13 6 0.000007891 0.000014345 -0.000086386 14 6 0.000005489 -0.000008996 0.000008506 15 6 0.000006344 -0.000027155 0.000065138 16 6 0.000005256 -0.000005906 0.000052109 17 6 0.000051361 0.000004209 0.000066658 18 6 -0.000033464 0.000022670 -0.000029876 19 6 -0.000033334 -0.000004485 -0.000021635 20 6 -0.000050175 -0.000014101 0.000000321 21 6 0.000050596 -0.000058366 0.000010217 22 6 0.000018049 -0.000038531 0.000034404 23 6 0.000077687 0.000014755 0.000008161 24 6 0.000001786 -0.000002457 -0.000027116 25 6 -0.000023844 0.000022425 -0.000005545 26 6 0.000000905 0.000015186 -0.000028633 27 6 -0.000010058 -0.000012234 0.000038570 28 6 -0.000037630 -0.000003963 -0.000025084 29 6 0.000026437 -0.000001172 0.000027192 30 6 0.000001330 -0.000012601 0.000022996 31 6 0.000054053 0.000050626 -0.000052280 32 1 0.000007487 -0.000016860 0.000018019 33 1 0.000005811 -0.000007283 -0.000010456 34 1 -0.000008003 -0.000002994 0.000004587 35 1 -0.000007054 0.000007100 0.000004351 36 1 -0.000011852 -0.000000129 -0.000013297 37 1 0.000000129 -0.000005680 -0.000006932 38 1 0.000004476 0.000011388 -0.000008700 39 1 0.000002321 0.000001046 -0.000005560 40 1 0.000008108 -0.000002247 -0.000001757 41 1 0.000000193 0.000004381 0.000007481 42 1 -0.000013166 0.000010054 0.000015802 43 1 -0.000000718 0.000000793 -0.000008401 44 1 -0.000003829 0.000007263 0.000002888 45 1 -0.000000250 -0.000001110 0.000012116 46 1 -0.000012434 0.000001887 -0.000002072 47 1 0.000006261 0.000002091 -0.000004280 48 1 0.000003236 0.000006254 0.000000205 ------------------------------------------------------------------- Cartesian Forces: Max 0.000096691 RMS 0.000027678 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000074544 RMS 0.000015357 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= -3.81D-07 DEPred=-2.83D-07 R= 1.34D+00 Trust test= 1.34D+00 RLast= 1.04D-02 DXMaxT set to 5.05D-01 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00110 0.00298 0.00426 0.00539 0.00726 Eigenvalues --- 0.00978 0.01087 0.01334 0.01578 0.01744 Eigenvalues --- 0.01774 0.01808 0.01857 0.01908 0.02107 Eigenvalues --- 0.02116 0.02134 0.02182 0.02187 0.02206 Eigenvalues --- 0.02223 0.02226 0.02236 0.02239 0.02256 Eigenvalues --- 0.02260 0.02285 0.02293 0.02315 0.02319 Eigenvalues --- 0.02332 0.02426 0.02478 0.02534 0.02582 Eigenvalues --- 0.02911 0.03344 0.03990 0.04921 0.05062 Eigenvalues --- 0.05532 0.05687 0.05747 0.05834 0.06065 Eigenvalues --- 0.06791 0.06918 0.08089 0.09341 0.12776 Eigenvalues --- 0.15422 0.15958 0.15976 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16004 0.16008 Eigenvalues --- 0.16017 0.16051 0.16266 0.16458 0.16907 Eigenvalues --- 0.18236 0.18794 0.19512 0.22033 0.22405 Eigenvalues --- 0.22554 0.22768 0.23292 0.23698 0.24173 Eigenvalues --- 0.24502 0.24578 0.24697 0.24975 0.25009 Eigenvalues --- 0.25052 0.25356 0.25539 0.25628 0.27294 Eigenvalues --- 0.27828 0.28275 0.29080 0.29718 0.30702 Eigenvalues --- 0.32020 0.32669 0.33903 0.34602 0.34932 Eigenvalues --- 0.34976 0.35049 0.35133 0.35417 0.35897 Eigenvalues --- 0.35932 0.35934 0.36009 0.36033 0.36102 Eigenvalues --- 0.36186 0.36295 0.36375 0.36493 0.36618 Eigenvalues --- 0.37103 0.40849 0.41589 0.42148 0.42906 Eigenvalues --- 0.43520 0.45070 0.46018 0.46470 0.46887 Eigenvalues --- 0.47323 0.47952 0.48022 0.48258 0.48790 Eigenvalues --- 0.48986 0.49709 0.50129 0.50823 0.53226 Eigenvalues --- 0.53658 0.55273 0.55965 0.57468 0.61739 Eigenvalues --- 0.65779 0.66463 1.29802 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-5.80387975D-07. DIIS inversion failure, remove point 10. RFO-DIIS uses 9 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.35318 0.50274 -1.01775 0.19495 -0.17176 RFO-DIIS coefs: -0.02428 0.08121 0.09285 -0.01113 0.00000 Iteration 1 RMS(Cart)= 0.00278798 RMS(Int)= 0.00000207 Iteration 2 RMS(Cart)= 0.00000420 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 3.29468 -0.00007 0.00003 -0.00020 -0.00017 3.29451 R2 3.23200 0.00001 -0.00019 0.00009 -0.00009 3.23190 R3 2.55489 -0.00002 0.00001 -0.00003 -0.00001 2.55487 R4 2.53260 0.00004 0.00009 0.00001 0.00010 2.53270 R5 2.65767 0.00005 -0.00002 0.00009 0.00008 2.65775 R6 1.83607 0.00001 -0.00001 0.00001 0.00000 1.83608 R7 2.55140 0.00005 -0.00004 0.00007 0.00003 2.55144 R8 2.73087 0.00003 0.00009 0.00001 0.00010 2.73097 R9 2.53012 -0.00004 -0.00006 -0.00001 -0.00007 2.53005 R10 2.44763 0.00002 0.00006 -0.00001 0.00005 2.44768 R11 2.59998 -0.00003 0.00013 -0.00010 0.00003 2.60001 R12 2.49499 -0.00000 -0.00003 0.00001 -0.00001 2.49498 R13 2.49651 0.00002 0.00008 -0.00003 0.00005 2.49656 R14 2.55521 -0.00003 0.00008 -0.00008 -0.00000 2.55520 R15 2.19132 -0.00005 0.00003 -0.00005 -0.00001 2.19130 R16 2.93592 -0.00004 -0.00005 -0.00011 -0.00016 2.93576 R17 2.91662 0.00002 -0.00001 0.00005 0.00004 2.91665 R18 2.88457 -0.00002 -0.00012 0.00003 -0.00009 2.88448 R19 2.88373 0.00000 -0.00011 0.00005 -0.00006 2.88367 R20 2.83487 0.00001 -0.00006 0.00005 -0.00001 2.83486 R21 2.06052 0.00002 -0.00008 0.00010 0.00002 2.06054 R22 2.05695 0.00000 -0.00001 0.00001 0.00001 2.05696 R23 2.05122 0.00001 0.00004 -0.00001 0.00003 2.05125 R24 2.62671 0.00003 -0.00006 0.00005 -0.00000 2.62671 R25 2.63105 -0.00006 0.00005 -0.00009 -0.00004 2.63101 R26 2.05414 -0.00001 0.00003 -0.00003 0.00000 2.05414 R27 2.05725 0.00002 0.00003 0.00002 0.00005 2.05730 R28 2.05686 0.00000 0.00002 -0.00000 0.00002 2.05688 R29 2.60847 0.00001 0.00007 -0.00001 0.00006 2.60853 R30 2.62316 0.00003 -0.00005 0.00007 0.00002 2.62318 R31 2.04018 0.00001 0.00001 -0.00000 0.00000 2.04018 R32 2.58615 0.00002 -0.00000 0.00004 0.00003 2.58619 R33 2.77123 -0.00000 -0.00008 0.00005 -0.00002 2.77120 R34 2.61403 -0.00002 -0.00011 0.00003 -0.00008 2.61395 R35 2.03882 -0.00001 -0.00001 -0.00000 -0.00002 2.03880 R36 2.61185 -0.00003 0.00007 -0.00007 -0.00001 2.61185 R37 2.04016 -0.00001 -0.00001 -0.00000 -0.00002 2.04014 R38 2.03543 0.00001 -0.00000 0.00001 0.00001 2.03544 R39 2.03392 -0.00001 -0.00001 -0.00000 -0.00002 2.03390 R40 2.64392 -0.00001 0.00005 -0.00003 0.00002 2.64394 R41 2.64331 -0.00004 -0.00009 0.00001 -0.00008 2.64322 R42 2.03534 0.00001 -0.00000 0.00001 0.00001 2.03534 R43 2.60999 -0.00000 0.00006 -0.00006 0.00000 2.60999 R44 2.04204 0.00001 -0.00004 0.00005 0.00001 2.04205 R45 2.61156 0.00002 0.00006 -0.00000 0.00005 2.61162 R46 2.04011 0.00001 0.00001 0.00000 0.00001 2.04013 R47 2.64381 -0.00002 -0.00006 0.00000 -0.00005 2.64375 R48 2.04130 0.00000 -0.00003 0.00003 -0.00001 2.04130 R49 2.64149 -0.00002 0.00001 -0.00004 -0.00003 2.64146 R50 2.04157 0.00000 -0.00005 0.00003 -0.00002 2.04156 R51 2.69595 0.00003 -0.00001 0.00006 0.00005 2.69600 A1 1.56022 0.00001 -0.00002 0.00004 0.00002 1.56024 A2 1.86435 0.00002 0.00008 0.00000 0.00008 1.86443 A3 2.09299 0.00003 -0.00009 0.00010 0.00000 2.09299 A4 1.91285 -0.00001 0.00002 -0.00002 -0.00000 1.91285 A5 2.26860 -0.00002 0.00012 -0.00014 -0.00002 2.26858 A6 1.95338 -0.00000 -0.00007 0.00002 -0.00004 1.95334 A7 1.79042 0.00002 -0.00001 0.00001 0.00001 1.79043 A8 1.79161 0.00004 -0.00010 0.00009 -0.00001 1.79160 A9 1.87191 0.00001 -0.00000 0.00009 0.00009 1.87199 A10 1.89703 0.00001 -0.00009 0.00008 -0.00001 1.89702 A11 1.92958 -0.00002 -0.00011 0.00003 -0.00009 1.92950 A12 1.92157 -0.00002 0.00002 -0.00012 -0.00010 1.92147 A13 1.91202 0.00001 0.00000 -0.00001 -0.00001 1.91201 A14 1.93082 0.00001 0.00017 -0.00006 0.00012 1.93093 A15 1.93899 -0.00001 0.00015 -0.00010 0.00005 1.93904 A16 1.94803 0.00000 0.00007 0.00005 0.00013 1.94816 A17 1.85388 0.00001 -0.00019 0.00013 -0.00006 1.85382 A18 1.92348 0.00002 -0.00002 0.00014 0.00012 1.92361 A19 1.91283 -0.00000 0.00005 -0.00009 -0.00004 1.91279 A20 1.88438 -0.00002 -0.00008 -0.00014 -0.00022 1.88417 A21 1.92827 0.00004 -0.00004 0.00011 0.00007 1.92833 A22 1.90160 -0.00000 -0.00010 0.00011 0.00001 1.90161 A23 1.88107 -0.00001 0.00006 -0.00011 -0.00005 1.88102 A24 1.89139 -0.00002 -0.00019 0.00002 -0.00017 1.89123 A25 1.95426 -0.00001 0.00030 -0.00018 0.00012 1.95438 A26 1.90667 0.00001 -0.00005 0.00007 0.00002 1.90669 A27 2.13828 0.00001 -0.00001 -0.00005 -0.00006 2.13823 A28 2.11114 -0.00002 0.00005 0.00001 0.00005 2.11119 A29 2.03376 0.00001 -0.00004 0.00004 0.00000 2.03377 A30 1.91724 -0.00001 0.00008 -0.00010 -0.00001 1.91722 A31 1.93002 0.00000 0.00005 -0.00002 0.00003 1.93005 A32 1.92156 0.00001 -0.00003 0.00007 0.00004 1.92160 A33 1.90166 -0.00000 -0.00006 -0.00001 -0.00007 1.90159 A34 1.89793 0.00000 -0.00003 0.00005 0.00002 1.89795 A35 1.89490 -0.00000 -0.00002 0.00001 -0.00001 1.89489 A36 1.98679 0.00000 0.00003 0.00001 0.00004 1.98683 A37 2.11752 -0.00005 -0.00019 -0.00010 -0.00029 2.11723 A38 2.17887 0.00004 0.00015 0.00009 0.00024 2.17911 A39 2.07531 0.00001 -0.00006 0.00002 -0.00004 2.07527 A40 2.04808 0.00000 -0.00004 0.00005 0.00001 2.04809 A41 2.15976 -0.00002 0.00010 -0.00007 0.00003 2.15979 A42 2.12928 -0.00000 -0.00003 0.00001 -0.00003 2.12925 A43 2.05995 0.00000 0.00011 -0.00004 0.00008 2.06003 A44 2.09394 -0.00000 -0.00008 0.00003 -0.00005 2.09389 A45 2.00005 0.00000 -0.00006 0.00002 -0.00004 2.00002 A46 2.07568 -0.00002 0.00008 -0.00005 0.00003 2.07571 A47 2.20745 0.00001 -0.00002 0.00002 0.00000 2.20745 A48 2.04400 -0.00000 -0.00010 0.00003 -0.00007 2.04393 A49 2.11347 -0.00000 -0.00001 -0.00002 -0.00003 2.11344 A50 2.12571 0.00001 0.00011 -0.00001 0.00010 2.12581 A51 2.06683 -0.00000 0.00003 -0.00002 0.00001 2.06684 A52 2.12228 0.00000 -0.00005 0.00004 -0.00001 2.12227 A53 2.09407 -0.00000 0.00002 -0.00002 0.00000 2.09407 A54 1.92595 -0.00002 0.00004 -0.00003 0.00001 1.92596 A55 2.14116 0.00003 -0.00013 0.00017 0.00004 2.14120 A56 2.21605 -0.00001 0.00009 -0.00014 -0.00005 2.21600 A57 1.92431 -0.00002 0.00012 -0.00010 0.00002 1.92433 A58 2.10741 0.00001 -0.00020 0.00012 -0.00007 2.10734 A59 2.25147 0.00001 0.00008 -0.00003 0.00005 2.25152 A60 2.06730 -0.00000 0.00004 -0.00002 0.00001 2.06731 A61 2.08315 -0.00001 -0.00008 0.00001 -0.00007 2.08309 A62 2.13273 0.00001 0.00004 0.00001 0.00005 2.13279 A63 2.12397 0.00002 0.00003 -0.00001 0.00002 2.12399 A64 2.08443 -0.00001 0.00008 0.00000 0.00008 2.08450 A65 2.07479 -0.00001 -0.00011 0.00001 -0.00010 2.07469 A66 2.00373 -0.00003 0.00004 -0.00005 -0.00001 2.00372 A67 2.12313 0.00002 0.00004 0.00001 0.00005 2.12318 A68 2.15632 0.00001 -0.00008 0.00004 -0.00004 2.15627 A69 2.10851 0.00001 0.00005 -0.00000 0.00005 2.10855 A70 2.09961 -0.00000 0.00008 -0.00001 0.00007 2.09968 A71 2.07505 -0.00000 -0.00013 0.00002 -0.00011 2.07494 A72 2.10901 -0.00000 0.00011 -0.00005 0.00006 2.10908 A73 2.07365 -0.00001 0.00005 -0.00002 0.00003 2.07368 A74 2.10052 0.00001 -0.00016 0.00007 -0.00009 2.10043 A75 2.09034 0.00001 -0.00001 0.00005 0.00004 2.09038 A76 2.09976 -0.00000 -0.00005 0.00001 -0.00004 2.09972 A77 2.09308 -0.00001 0.00005 -0.00006 -0.00001 2.09307 A78 2.08979 0.00002 -0.00005 0.00007 0.00002 2.08981 A79 2.10079 -0.00000 -0.00001 -0.00002 -0.00003 2.10076 A80 2.09260 -0.00001 0.00006 -0.00006 0.00001 2.09261 A81 2.09393 -0.00003 0.00000 -0.00008 -0.00008 2.09385 A82 2.09405 0.00002 -0.00000 0.00006 0.00006 2.09411 A83 2.09520 0.00000 0.00000 0.00002 0.00002 2.09522 A84 3.14208 -0.00002 -0.00063 0.00043 -0.00019 3.14189 A85 3.14167 0.00002 -0.00003 0.00068 0.00065 3.14232 D1 0.00586 -0.00001 -0.00016 -0.00002 -0.00018 0.00568 D2 -3.13064 -0.00000 -0.00008 0.00010 0.00002 -3.13062 D3 -0.00528 0.00001 0.00016 0.00007 0.00023 -0.00506 D4 3.13734 -0.00000 0.00061 -0.00018 0.00042 3.13776 D5 -2.89047 0.00001 0.00026 0.00005 0.00031 -2.89016 D6 -0.81340 -0.00001 0.00023 -0.00000 0.00023 -0.81317 D7 1.30903 -0.00000 0.00032 -0.00000 0.00032 1.30934 D8 3.02800 -0.00001 0.00017 -0.00032 -0.00014 3.02785 D9 0.01440 -0.00001 -0.00015 0.00015 0.00000 0.01440 D10 -1.01112 0.00000 -0.00047 0.00012 -0.00035 -1.01147 D11 1.06485 -0.00000 -0.00079 0.00027 -0.00051 1.06433 D12 3.13183 0.00000 -0.00086 0.00035 -0.00051 3.13131 D13 1.97289 -0.00000 -0.00009 -0.00045 -0.00053 1.97236 D14 -2.23432 -0.00001 -0.00040 -0.00030 -0.00069 -2.23502 D15 -0.16735 -0.00001 -0.00047 -0.00022 -0.00069 -0.16804 D16 -0.02077 0.00001 0.00020 -0.00017 0.00002 -0.02075 D17 3.12715 0.00000 0.00000 -0.00003 -0.00003 3.12712 D18 -3.01748 0.00001 -0.00015 0.00034 0.00019 -3.01729 D19 0.13044 0.00001 -0.00035 0.00048 0.00014 0.13058 D20 -0.00464 0.00000 0.00012 -0.00004 0.00007 -0.00457 D21 3.13164 -0.00000 0.00003 -0.00017 -0.00014 3.13151 D22 0.00042 0.00001 0.00001 0.00010 0.00011 0.00053 D23 -3.13883 0.00000 -0.00039 0.00011 -0.00027 -3.13910 D24 -0.00379 0.00000 0.00006 -0.00009 -0.00003 -0.00381 D25 3.13259 0.00000 0.00007 -0.00008 -0.00001 3.13258 D26 0.01703 -0.00001 -0.00015 0.00011 -0.00004 0.01700 D27 -3.13122 -0.00000 0.00006 -0.00004 0.00002 -3.13121 D28 -0.00812 0.00000 0.00005 -0.00001 0.00004 -0.00808 D29 3.13880 0.00000 0.00004 -0.00002 0.00002 3.13882 D30 -0.92679 0.00000 0.00052 0.00001 0.00053 -0.92626 D31 1.22767 0.00002 0.00066 0.00016 0.00082 1.22849 D32 -3.00581 0.00001 0.00049 0.00010 0.00059 -3.00522 D33 -2.98798 -0.00000 0.00062 -0.00007 0.00055 -2.98743 D34 -0.83352 0.00001 0.00075 0.00008 0.00084 -0.83268 D35 1.21619 0.00000 0.00059 0.00002 0.00061 1.21680 D36 1.16813 -0.00001 0.00038 0.00009 0.00047 1.16861 D37 -2.96059 0.00001 0.00052 0.00024 0.00076 -2.95983 D38 -0.91088 -0.00001 0.00035 0.00017 0.00053 -0.91035 D39 1.28838 -0.00001 -0.00014 0.00008 -0.00007 1.28831 D40 -0.79378 -0.00001 0.00011 -0.00013 -0.00001 -0.79379 D41 -2.89795 -0.00001 0.00011 -0.00011 -0.00000 -2.89795 D42 -2.94918 -0.00000 -0.00019 0.00016 -0.00003 -2.94920 D43 1.25185 -0.00001 0.00007 -0.00004 0.00003 1.25188 D44 -0.85232 -0.00000 0.00006 -0.00003 0.00004 -0.85228 D45 -0.83330 0.00001 -0.00006 0.00003 -0.00003 -0.83332 D46 -2.91545 0.00001 0.00020 -0.00018 0.00003 -2.91543 D47 1.26356 0.00001 0.00020 -0.00016 0.00004 1.26360 D48 -3.04015 0.00000 0.00006 0.00002 0.00009 -3.04006 D49 0.10127 0.00000 0.00011 -0.00004 0.00007 0.10134 D50 1.18374 -0.00000 0.00014 -0.00010 0.00004 1.18377 D51 -1.95803 -0.00001 0.00018 -0.00016 0.00002 -1.95801 D52 -0.93779 0.00001 -0.00001 0.00010 0.00009 -0.93769 D53 2.20363 0.00000 0.00004 0.00004 0.00008 2.20371 D54 1.12583 -0.00000 0.00007 0.00015 0.00022 1.12605 D55 -0.97376 0.00000 0.00006 0.00024 0.00030 -0.97347 D56 -3.06773 -0.00000 0.00007 0.00020 0.00027 -3.06746 D57 -1.04262 -0.00001 -0.00012 0.00005 -0.00006 -1.04269 D58 3.14097 -0.00000 -0.00013 0.00014 0.00001 3.14098 D59 1.04700 -0.00001 -0.00012 0.00010 -0.00002 1.04699 D60 -3.11403 0.00000 -0.00004 0.00019 0.00015 -3.11387 D61 1.06957 0.00001 -0.00005 0.00028 0.00023 1.06979 D62 -1.02440 0.00001 -0.00004 0.00024 0.00020 -1.02420 D63 1.84248 0.00001 0.00183 -0.00006 0.00177 1.84426 D64 -1.29343 0.00001 0.00192 0.00008 0.00200 -1.29143 D65 -2.27747 0.00000 0.00206 -0.00005 0.00202 -2.27546 D66 0.86980 0.00001 0.00216 0.00008 0.00224 0.87204 D67 -0.18875 0.00000 0.00207 -0.00016 0.00191 -0.18684 D68 2.95853 0.00001 0.00216 -0.00002 0.00213 2.96066 D69 0.00574 -0.00000 0.00014 -0.00019 -0.00005 0.00569 D70 3.13884 -0.00000 0.00012 -0.00011 0.00001 3.13885 D71 -3.13568 0.00000 0.00010 -0.00014 -0.00004 -3.13572 D72 -0.00258 0.00000 0.00008 -0.00005 0.00003 -0.00256 D73 -3.14062 0.00000 -0.00005 0.00007 0.00002 -3.14060 D74 0.00741 0.00000 0.00001 0.00003 0.00005 0.00745 D75 0.00081 -0.00000 -0.00001 0.00001 0.00001 0.00081 D76 -3.13435 0.00000 0.00006 -0.00002 0.00003 -3.13432 D77 3.13578 -0.00000 -0.00008 0.00010 0.00002 3.13580 D78 -0.00301 -0.00000 -0.00006 0.00008 0.00002 -0.00299 D79 0.00256 -0.00000 -0.00006 0.00002 -0.00004 0.00251 D80 -3.13623 -0.00000 -0.00004 0.00000 -0.00004 -3.13627 D81 0.00083 0.00000 -0.00007 0.00006 -0.00002 0.00082 D82 -3.14056 -0.00000 0.00013 -0.00012 0.00001 -3.14055 D83 3.13587 -0.00000 -0.00014 0.00009 -0.00005 3.13583 D84 -0.00552 -0.00000 0.00006 -0.00008 -0.00002 -0.00554 D85 0.00398 -0.00001 -0.00013 -0.00011 -0.00024 0.00373 D86 -3.13876 0.00000 -0.00063 0.00017 -0.00046 -3.13921 D87 -3.14017 -0.00001 0.00030 -0.00013 0.00017 -3.14000 D88 0.00028 0.00000 -0.00020 0.00016 -0.00004 0.00024 D89 -3.06281 -0.00001 -0.00449 -0.00015 -0.00464 -3.06745 D90 0.07841 -0.00001 -0.00466 0.00003 -0.00463 0.07378 D91 0.08143 -0.00001 -0.00494 -0.00014 -0.00507 0.07636 D92 -3.06053 -0.00001 -0.00511 0.00005 -0.00506 -3.06559 D93 -3.14134 0.00000 -0.00002 0.00003 0.00001 -3.14134 D94 -0.00074 0.00000 -0.00003 0.00005 0.00003 -0.00071 D95 -0.00257 0.00000 -0.00004 0.00004 0.00000 -0.00257 D96 3.13803 0.00000 -0.00005 0.00007 0.00003 3.13806 D97 3.13972 -0.00000 0.00009 -0.00006 0.00002 3.13974 D98 -0.00088 -0.00000 0.00009 -0.00009 -0.00000 -0.00088 D99 -0.00207 0.00000 -0.00011 0.00011 0.00000 -0.00207 D100 3.14051 0.00000 -0.00010 0.00008 -0.00002 3.14049 D101 -3.13924 -0.00000 -0.00037 0.00012 -0.00025 -3.13950 D102 0.00821 -0.00000 -0.00064 0.00009 -0.00055 0.00766 D103 0.00272 -0.00000 -0.00020 -0.00006 -0.00026 0.00245 D104 -3.13301 -0.00000 -0.00047 -0.00009 -0.00056 -3.13357 D105 3.14017 -0.00000 0.00032 -0.00013 0.00019 3.14036 D106 0.00023 0.00000 0.00029 -0.00011 0.00019 0.00042 D107 -0.00178 0.00000 0.00015 0.00005 0.00020 -0.00158 D108 3.14147 0.00000 0.00013 0.00007 0.00020 -3.14152 D109 -0.00193 0.00000 0.00010 0.00005 0.00015 -0.00178 D110 -3.14035 -0.00000 -0.00003 -0.00000 -0.00003 -3.14037 D111 3.13388 0.00000 0.00037 0.00008 0.00045 3.13433 D112 -0.00453 0.00000 0.00024 0.00002 0.00026 -0.00427 D113 0.00008 -0.00000 -0.00000 -0.00003 -0.00004 0.00004 D114 -3.14088 0.00000 -0.00010 0.00004 -0.00006 -3.14094 D115 3.13999 -0.00000 0.00002 -0.00005 -0.00003 3.13996 D116 -0.00096 0.00000 -0.00008 0.00002 -0.00006 -0.00102 D117 0.00019 -0.00000 0.00004 -0.00003 0.00002 0.00021 D118 -3.13984 -0.00000 -0.00001 -0.00007 -0.00008 -3.13992 D119 3.13861 0.00000 0.00017 0.00003 0.00020 3.13881 D120 -0.00141 -0.00000 0.00012 -0.00002 0.00010 -0.00132 D121 0.00073 0.00000 -0.00009 0.00002 -0.00008 0.00066 D122 3.14076 0.00000 -0.00004 0.00006 0.00003 3.14078 D123 -3.14149 -0.00000 0.00001 -0.00006 -0.00005 -3.14155 D124 -0.00147 0.00000 0.00006 -0.00001 0.00005 -0.00142 Item Value Threshold Converged? Maximum Force 0.000075 0.000002 NO RMS Force 0.000015 0.000001 NO Maximum Displacement 0.016065 0.000006 NO RMS Displacement 0.002788 0.000004 NO Predicted change in Energy=-2.496950D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747293 -1.561774 2.600955 2 9 0 -3.558425 -0.955381 1.729314 3 9 0 -6.921979 -0.959181 -1.515566 4 8 0 -0.782188 0.323925 -1.208869 5 7 0 -2.192353 1.986067 0.816061 6 7 0 1.565313 -1.041043 0.234116 7 7 0 -1.984273 2.729482 -0.291627 8 7 0 -3.807737 3.455273 0.811821 9 7 0 8.667342 0.758526 -1.747281 10 6 0 -1.504031 -0.180939 -0.112479 11 6 0 -0.862902 -1.542217 0.273992 12 6 0 -1.382193 0.814602 1.060644 13 6 0 -2.968279 -0.394042 -0.487265 14 6 0 -0.774440 -2.470404 -0.933997 15 6 0 0.493626 -1.359830 0.887992 16 6 0 -3.929725 -0.773490 0.442107 17 6 0 -3.406121 -0.213579 -1.796518 18 6 0 2.658728 -0.931830 1.062083 19 6 0 -5.260395 -0.970122 0.132133 20 6 0 -4.732498 -0.400332 -2.160862 21 6 0 -3.287956 2.421989 1.450197 22 6 0 2.399557 -1.177651 2.383194 23 6 0 -5.636184 -0.775834 -1.184834 24 6 0 3.956089 -0.572918 0.480246 25 6 0 -2.978036 3.597548 -0.246328 26 6 0 5.121915 -0.531331 1.252671 27 6 0 4.036751 -0.263559 -0.881462 28 6 0 6.333997 -0.188470 0.686211 29 6 0 5.244078 0.079918 -1.459676 30 6 0 6.401382 0.119650 -0.676786 31 6 0 7.651382 0.472415 -1.267062 32 1 0 -1.516206 -1.983577 1.027217 33 1 0 -0.340126 1.117096 1.146784 34 1 0 -1.706663 0.377491 1.999747 35 1 0 -0.101870 -2.047540 -1.675894 36 1 0 -1.756203 -2.607486 -1.384071 37 1 0 -0.393214 -3.443752 -0.630699 38 1 0 -1.026875 1.259819 -1.299738 39 1 0 -2.678076 0.074610 -2.539804 40 1 0 -5.971916 -1.260149 0.889508 41 1 0 -5.064817 -0.259519 -3.178340 42 1 0 -3.655430 1.968124 2.355255 43 1 0 3.074375 -1.155621 3.221374 44 1 0 -3.099868 4.356987 -1.000291 45 1 0 5.087472 -0.773240 2.305290 46 1 0 3.136586 -0.295878 -1.476583 47 1 0 7.229249 -0.160043 1.290005 48 1 0 5.297441 0.318025 -2.512104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434712 0.000000 3 F 8.725055 4.673623 0.000000 4 O 4.517735 4.239933 6.279925 0.000000 5 N 4.941107 3.369317 6.039895 2.975167 0.000000 6 N 2.557782 5.338131 8.666153 3.075077 4.860258 7 N 5.851783 4.487802 6.283725 2.841310 1.350162 8 N 7.008571 4.511964 5.882400 4.800258 2.183587 9 N 9.328352 12.825505 15.685380 9.474829 11.225442 10 C 3.786541 2.865745 5.650529 1.406420 2.455990 11 C 2.829818 3.119002 6.344672 2.384927 3.809208 12 C 3.543224 2.883737 6.361791 2.398220 1.445168 13 C 4.970531 2.361482 4.124139 2.411470 2.822347 14 C 3.954386 4.139938 6.357220 2.807826 4.993327 15 C 1.743380 4.158186 7.805690 2.976500 4.291233 16 C 5.211191 1.351980 3.580579 3.719816 3.282295 17 C 6.197277 3.606238 3.605012 2.742129 3.624534 18 C 2.533484 6.252898 9.921440 4.309761 5.666360 19 C 6.522074 2.334076 2.340062 4.850483 4.315055 20 C 7.352004 4.101218 2.350009 4.127444 4.583591 21 C 5.786004 3.399659 5.782229 4.213238 1.338844 22 C 1.710248 5.997876 10.106389 5.028036 5.792293 23 C 7.463155 3.583514 1.340249 4.977081 4.846819 24 C 3.971350 7.627212 11.066382 5.109667 6.668171 25 C 6.971635 4.996915 6.158687 4.057689 2.083948 26 C 4.692229 8.703753 12.365338 6.453609 7.747673 27 C 4.963177 8.061108 10.999079 4.865645 6.836968 28 C 6.063290 9.976785 13.459670 7.382003 8.800234 29 C 6.277337 9.419425 12.210479 6.036417 8.007053 30 C 6.748297 10.302561 13.393259 7.206144 8.919887 31 C 8.171042 11.690878 14.645616 8.435077 10.174953 32 H 2.788906 2.391816 6.061148 3.295971 4.032348 33 H 3.236269 3.871943 7.397284 2.524607 2.072494 34 H 3.184981 2.297543 6.429902 3.339572 2.055364 35 H 4.387310 4.973532 6.908264 2.510934 5.181693 36 H 4.820938 3.958613 5.423969 3.093958 5.111902 37 H 3.909755 4.666927 7.041368 3.831576 5.900250 38 H 5.130737 4.526699 6.302602 0.971610 2.522376 39 H 6.390486 4.478980 4.486480 2.329794 3.892483 40 H 6.940303 2.573538 2.603379 5.817711 4.982812 41 H 8.299202 5.180590 2.589091 4.749752 5.408230 42 H 5.648408 2.991336 5.850018 4.864348 2.123684 43 H 2.442375 6.801498 11.063647 6.057159 6.587424 44 H 7.924730 5.990180 6.567776 4.656257 3.121534 45 H 4.421126 8.666974 12.603984 6.928635 7.926375 46 H 4.892600 7.452241 10.080487 3.976508 6.233866 47 H 6.760119 10.825870 14.448775 8.406052 9.674554 48 H 7.097948 9.901391 12.326337 6.217744 8.363974 6 7 8 9 10 6 N 0.000000 7 N 5.205076 0.000000 8 N 7.029955 2.251532 0.000000 9 N 7.589677 10.929799 13.017260 0.000000 10 C 3.206365 2.955212 4.402662 10.344661 0.000000 11 C 2.479717 4.452505 5.825480 10.010221 1.553539 12 C 3.579715 2.420310 3.594206 10.434594 1.543426 13 C 4.635996 3.280692 4.148438 11.760261 1.526401 14 C 2.980269 5.377280 6.882036 10.011727 2.539457 15 C 1.295258 4.924830 6.456991 8.845436 2.526135 16 C 5.505478 4.073568 4.246646 12.877368 2.557865 17 C 5.433537 3.598326 4.519425 12.112635 2.540669 18 C 1.375868 6.065904 7.818214 6.844946 4.389988 19 C 6.826839 4.959801 4.707050 14.159883 3.846156 20 C 6.768224 4.565360 4.955574 13.456215 3.829753 21 C 6.084872 2.197292 1.321125 12.486798 3.521303 22 C 2.309364 6.452777 7.903399 7.752080 4.739180 23 C 7.344748 5.140186 5.023158 14.396579 4.310283 24 C 2.448577 6.840287 8.752900 5.378711 5.506167 25 C 6.510712 1.320286 1.352156 12.080055 4.058025 26 C 3.734526 7.969672 9.789079 4.820114 6.774184 27 C 2.820815 6.749735 8.844937 4.820444 5.594499 28 C 4.865349 8.869286 10.777171 3.501883 7.878620 29 C 4.202237 7.786757 9.924117 3.501708 6.886216 30 C 5.056137 8.790835 10.842899 2.586252 7.931227 31 C 6.448591 9.944429 12.022089 1.159589 9.251028 32 H 3.318605 4.916437 5.905811 10.905119 2.132735 33 H 3.020137 2.715149 4.195664 9.467771 2.150654 34 H 3.979387 3.295349 3.911319 11.036548 2.194175 35 H 2.727760 5.317854 7.085416 9.207508 2.809719 36 H 4.013072 5.452401 6.766667 10.959574 2.751121 37 H 3.218189 6.383984 7.831755 10.049854 3.485458 38 H 3.790265 2.023069 4.124548 9.717481 1.926926 39 H 5.190921 3.547394 4.892689 11.393610 2.708430 40 H 7.568842 5.763118 5.188922 15.011183 4.704325 41 H 7.497617 5.172716 5.594758 13.844008 4.699455 42 H 6.388307 3.221555 2.148720 13.043950 3.916210 43 H 3.348747 7.281835 8.627268 7.722226 5.746859 44 H 7.240607 2.096552 2.144275 12.327779 4.891592 45 H 4.094763 8.307985 9.961702 5.620064 7.045873 46 H 2.439398 6.064661 8.217759 5.636870 4.838318 47 H 5.828485 9.784677 11.623865 3.483818 8.845201 48 H 4.828827 7.985549 10.187987 3.483565 7.229605 11 12 13 14 15 11 C 0.000000 12 C 2.538322 0.000000 13 C 2.516035 2.524384 0.000000 14 C 1.525974 3.890915 3.053486 0.000000 15 C 1.500143 2.876918 3.848229 2.482138 0.000000 16 C 3.166165 3.065051 1.389997 3.837838 4.484266 17 C 3.538396 3.649221 1.392269 3.572526 4.871191 18 C 3.659992 4.402167 5.861135 4.258895 2.213856 19 C 4.436819 4.368962 2.443219 4.848842 5.816524 20 C 4.712344 4.804030 2.431755 4.632129 6.126052 21 C 4.793670 2.523366 3.433072 5.994802 5.377601 22 C 3.901959 4.474355 6.137366 4.769615 2.429279 23 C 5.049726 5.066369 2.783897 5.154711 6.497094 24 C 4.919833 5.546110 6.993922 5.289465 3.574093 25 C 5.582267 3.464055 3.998866 6.492207 6.157492 26 C 6.147987 6.644685 8.276320 6.580922 4.715980 27 C 5.193904 5.856549 7.017326 5.293438 4.109320 28 C 7.334707 7.790119 9.378255 7.639515 5.960096 29 C 6.552262 7.127360 8.283299 6.557670 5.491013 30 C 7.512364 8.005353 9.385646 7.633280 6.288003 31 C 8.884066 9.334923 10.683447 8.931159 7.696418 32 H 1.090390 2.801585 2.632261 2.152574 2.108996 33 H 2.847280 1.088497 3.443958 4.169944 2.626266 34 H 2.715776 1.085477 2.893470 4.193614 3.015884 35 H 2.153271 4.161697 3.516133 1.087002 2.720491 36 H 2.163784 4.222227 2.678194 1.088677 3.432295 37 H 2.157524 4.687462 3.994029 1.088453 2.726836 38 H 3.217906 2.428142 2.676643 3.756601 3.736394 39 H 3.718391 3.897451 2.125269 3.560834 4.885396 40 H 5.153683 5.039785 3.415770 5.639472 6.466311 41 H 5.587486 5.717031 3.414008 5.322821 6.974384 42 H 4.944932 2.859061 3.759245 6.230554 5.517499 43 H 4.933424 5.330247 7.130756 5.814563 3.485203 44 H 6.436491 4.443686 4.780458 7.212854 7.011476 45 H 6.334386 6.776943 8.534476 6.909078 4.843164 46 H 4.540241 5.300005 6.185287 4.507670 3.702492 47 H 8.271977 8.669457 10.353890 8.622239 6.853447 48 H 7.012323 7.591353 8.539857 6.865384 6.119844 16 17 18 19 20 16 C 0.000000 17 C 2.366242 0.000000 18 C 6.619452 6.743135 0.000000 19 C 1.380374 2.780357 7.973631 0.000000 20 C 2.749389 1.388128 8.080847 2.420983 0.000000 21 C 3.411626 4.183460 6.838259 4.139351 4.805407 22 C 6.632570 7.218402 1.368551 7.986565 8.492284 23 C 2.357742 2.379805 8.595262 1.383244 1.382129 24 C 7.888456 7.714591 1.466458 9.231605 9.082774 25 C 4.526104 4.136548 7.348490 5.120157 4.767244 26 C 9.091086 9.062335 2.502802 10.451819 10.429709 27 C 8.091761 7.499078 2.474450 9.378888 8.863143 28 C 10.283279 10.051591 3.768484 11.633913 11.428825 29 C 9.407643 8.661729 3.750592 10.676161 10.012711 30 C 10.429832 9.876840 4.258725 11.740486 11.244383 31 C 11.772662 11.091406 5.685369 13.067236 12.446729 32 H 2.762560 3.831207 4.305514 3.980857 4.797400 33 H 4.117779 4.453543 3.632960 5.440133 5.704037 34 H 2.948390 4.201089 4.652975 4.234744 5.203014 35 H 4.556490 3.781010 4.045025 5.571370 4.938745 36 H 3.379744 2.936517 5.318187 4.154419 3.785930 37 H 4.559400 4.568453 4.299954 5.512732 5.516629 38 H 3.949039 2.842271 4.895425 4.994556 4.150817 39 H 3.343306 1.079619 6.516746 3.859933 2.142386 40 H 2.146521 3.859190 8.638611 1.078886 3.402969 41 H 3.828869 2.159356 8.836648 3.391525 1.079596 42 H 3.354373 4.696722 7.067574 4.018890 5.212003 43 H 7.545049 8.250061 2.210290 8.890794 9.512423 44 H 5.393604 4.649499 8.086185 5.859040 5.161830 45 H 9.207675 9.448765 2.733040 10.575430 10.794322 46 H 7.337727 6.551042 2.660378 8.576239 7.899471 47 H 11.207942 11.074321 4.640827 12.569333 12.451893 48 H 9.749839 8.749095 4.615166 10.959892 10.061764 21 22 23 24 25 21 C 0.000000 22 C 6.795271 0.000000 23 C 4.762733 8.801445 0.000000 24 C 7.898510 2.531740 9.737832 0.000000 25 C 2.087147 7.657377 5.203173 8.124210 0.000000 26 C 8.915552 3.017788 11.033491 1.399115 9.214329 27 C 8.142489 3.764830 9.691240 1.398733 8.032358 28 C 9.999008 4.397505 12.129759 2.417576 10.095421 29 C 9.313875 4.943727 10.917324 2.418348 9.024916 30 C 10.183717 5.202026 12.081515 2.792460 10.012720 31 C 11.439120 6.605206 13.346322 4.219123 11.126225 32 H 4.767287 4.221539 4.829703 5.677600 5.908283 33 H 3.237979 3.781592 6.088338 4.664535 3.879687 34 H 2.642435 4.407556 5.187759 5.939606 4.126742 35 H 6.316666 4.846653 5.699737 4.826021 6.494844 36 H 5.972852 5.788529 4.295218 6.343928 6.425712 37 H 6.864151 4.692370 5.908773 5.328444 7.510589 38 H 3.745033 5.589784 5.040121 5.599749 3.222061 39 H 4.669287 7.182369 3.362976 7.317932 4.214391 40 H 4.590877 8.504086 2.156426 9.960174 5.818132 41 H 5.636583 9.353637 2.137080 9.739621 5.275255 42 H 1.077108 6.823456 4.897440 8.240617 3.143583 43 H 7.511033 1.076294 9.768969 2.937813 8.440927 44 H 3.128016 8.504344 5.728246 8.733984 1.077057 45 H 9.004913 2.719283 11.277312 2.156604 9.521920 46 H 7.564892 4.027234 8.790733 2.139512 7.352612 47 H 10.830705 5.055345 13.115770 3.397022 10.984921 48 H 9.686875 5.882068 11.068078 3.398111 9.185452 26 27 28 29 30 26 C 0.000000 27 C 2.409109 0.000000 28 C 1.381149 2.782190 0.000000 29 C 2.783052 1.382009 2.421733 0.000000 30 C 2.404915 2.404209 1.399014 1.397801 0.000000 31 C 3.708741 3.708895 2.446946 2.446685 1.426663 32 H 6.798860 6.118565 8.060049 7.492936 8.367520 33 H 5.706350 5.017673 6.816198 6.249218 7.054661 34 H 6.929182 6.457485 8.166879 7.769747 8.542290 35 H 6.177647 4.576232 7.103244 5.757777 6.927281 36 H 7.653192 6.269364 8.694197 7.498786 8.630395 37 H 6.515054 5.459038 7.588576 6.699441 7.672450 38 H 6.894246 5.304332 7.760411 6.382993 7.541025 39 H 8.694245 6.924836 9.575691 7.995451 9.268734 40 H 11.123676 10.212881 12.354163 11.537460 12.548133 41 H 11.112032 9.386917 12.036311 10.456689 11.742030 42 H 9.192647 8.638656 10.354963 9.865104 10.665345 43 H 2.908255 4.307574 4.241175 5.305318 5.281187 44 H 9.826963 8.502640 10.606756 9.387534 10.408335 45 H 1.080608 3.393991 2.125370 3.863596 3.378815 46 H 3.383164 1.079588 3.861691 2.140801 3.386921 47 H 2.140118 3.862387 1.080209 3.399887 2.152176 48 H 3.863385 2.141629 3.400030 1.080345 2.150913 31 32 33 34 35 31 C 0.000000 32 H 9.764234 0.000000 33 H 8.372961 3.318377 0.000000 34 H 9.912319 2.560612 1.772564 0.000000 35 H 8.162735 3.051433 4.247258 4.686840 0.000000 36 H 9.899603 2.502233 4.720488 4.512513 1.770739 37 H 8.969774 2.478287 4.895262 4.821441 1.768254 38 H 8.713967 4.021664 2.545086 3.482415 3.454815 39 H 10.415173 4.278985 4.488175 4.652193 3.447709 40 H 13.901325 4.516157 6.118377 4.701795 6.454356 41 H 12.879846 5.766431 6.551677 6.204480 5.484998 42 H 11.966717 4.685713 3.629860 2.540509 6.708465 43 H 6.614041 5.154927 4.596519 5.167314 5.904853 44 H 11.434616 6.842625 4.766865 5.174710 7.103688 45 H 4.570229 6.834247 5.862962 6.897667 6.663553 46 H 4.584491 5.546694 4.578873 5.999613 3.687228 47 H 2.667731 8.937411 7.677698 8.980157 8.130469 48 H 2.667396 8.015606 6.768172 8.331735 5.953798 36 37 38 39 40 36 H 0.000000 37 H 1.767668 0.000000 38 H 3.936379 4.792986 0.000000 39 H 3.062549 4.609137 2.380955 0.000000 40 H 4.975613 6.180702 5.966278 4.938740 0.000000 41 H 4.436133 6.201104 4.705583 2.493172 4.286197 42 H 6.206918 6.989018 4.557408 5.338747 4.235123 43 H 6.830266 5.665526 6.564682 8.233792 9.342586 44 H 7.103281 8.265234 3.738906 4.570203 6.585758 45 H 7.988224 6.766799 7.383413 9.192253 11.160268 46 H 5.412160 4.804593 4.448132 5.922668 9.460075 47 H 9.689119 8.519025 8.768487 10.624387 13.252977 48 H 7.719130 7.076313 6.507978 7.979279 11.876869 41 42 43 44 45 41 H 0.000000 42 H 6.129392 0.000000 43 H 10.392584 7.469821 0.000000 44 H 5.469648 4.156321 9.291532 0.000000 45 H 11.550025 9.162745 2.244545 10.211690 0.000000 46 H 8.376176 8.120355 4.776382 7.795471 4.282101 47 H 13.081287 11.141817 4.688746 11.503898 2.448270 48 H 10.399704 10.323173 6.323481 9.439999 4.943908 46 47 48 46 H 0.000000 47 H 4.941898 0.000000 48 H 2.473555 4.291441 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900077 0.0620226 0.0603197 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3268519689 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2870375884 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125083.chk" B after Tr= 0.000070 -0.000101 0.000150 Rot= 1.000000 -0.000151 -0.000003 0.000005 Ang= -0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 2046. Iteration 1 A*A^-1 deviation from orthogonality is 3.17D-15 for 1329 228. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2046. Iteration 1 A^-1*A deviation from orthogonality is 2.70D-15 for 1457 486. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55927176 A.U. after 7 cycles NFock= 7 Conv=0.84D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000035306 -0.000000630 -0.000060093 2 9 -0.000011073 -0.000001510 -0.000008064 3 9 -0.000005025 -0.000000689 0.000002878 4 8 -0.000007425 0.000018080 -0.000023443 5 7 0.000022176 0.000007540 0.000034141 6 7 0.000041716 0.000002175 0.000022942 7 7 0.000000290 0.000023037 -0.000009521 8 7 0.000036713 -0.000031037 -0.000021366 9 7 -0.000031581 0.000007358 0.000018625 10 6 0.000008155 -0.000051091 0.000016810 11 6 -0.000009193 0.000045503 0.000002217 12 6 -0.000019137 0.000001710 0.000010146 13 6 -0.000008185 0.000015936 -0.000064194 14 6 0.000005268 -0.000021261 -0.000015397 15 6 0.000011535 0.000000126 0.000042693 16 6 -0.000017266 -0.000014088 0.000045994 17 6 0.000033661 0.000004675 0.000042712 18 6 -0.000050220 0.000004232 -0.000026920 19 6 0.000012786 0.000001015 0.000004846 20 6 -0.000035961 -0.000013995 0.000006564 21 6 0.000006705 -0.000034261 0.000016241 22 6 0.000027929 -0.000014152 0.000031960 23 6 0.000020364 0.000011224 -0.000033367 24 6 0.000021788 -0.000000309 -0.000005541 25 6 -0.000035363 0.000020847 0.000001002 26 6 0.000011344 0.000007081 -0.000019193 27 6 -0.000006560 0.000003055 -0.000014735 28 6 -0.000036486 -0.000005653 0.000003545 29 6 0.000006645 -0.000002529 0.000034732 30 6 0.000001366 0.000014415 -0.000004132 31 6 0.000041010 -0.000005709 -0.000031720 32 1 0.000007225 -0.000018867 0.000009122 33 1 0.000001559 -0.000002376 -0.000003289 34 1 -0.000005477 -0.000009154 -0.000007080 35 1 -0.000003047 0.000006599 0.000002139 36 1 -0.000000733 0.000002200 -0.000004105 37 1 -0.000001614 -0.000000238 -0.000007658 38 1 -0.000000061 0.000003468 -0.000001708 39 1 0.000005100 0.000003099 0.000001455 40 1 0.000000595 -0.000002997 -0.000001846 41 1 -0.000002819 0.000004771 0.000002847 42 1 -0.000009162 0.000009910 0.000012793 43 1 0.000004353 0.000001399 -0.000008749 44 1 0.000001183 0.000003938 0.000001568 45 1 -0.000000939 -0.000002793 0.000007924 46 1 -0.000006169 -0.000000278 0.000003773 47 1 0.000007408 0.000002597 -0.000001811 48 1 0.000001927 0.000007629 -0.000005736 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064194 RMS 0.000019268 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000047376 RMS 0.000010354 Search for a local minimum. Step number 14 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 DE= -2.60D-07 DEPred=-2.50D-07 R= 1.04D+00 Trust test= 1.04D+00 RLast= 1.13D-02 DXMaxT set to 5.05D-01 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00085 0.00273 0.00431 0.00571 0.00723 Eigenvalues --- 0.00983 0.01086 0.01332 0.01580 0.01733 Eigenvalues --- 0.01762 0.01797 0.01856 0.02020 0.02109 Eigenvalues --- 0.02118 0.02178 0.02187 0.02196 0.02220 Eigenvalues --- 0.02226 0.02235 0.02238 0.02255 0.02260 Eigenvalues --- 0.02285 0.02293 0.02315 0.02317 0.02331 Eigenvalues --- 0.02373 0.02446 0.02468 0.02537 0.02577 Eigenvalues --- 0.03048 0.03375 0.03982 0.04911 0.05054 Eigenvalues --- 0.05534 0.05677 0.05745 0.05893 0.06078 Eigenvalues --- 0.06759 0.07143 0.08131 0.09336 0.12851 Eigenvalues --- 0.15421 0.15964 0.15983 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16008 Eigenvalues --- 0.16021 0.16034 0.16099 0.16506 0.16896 Eigenvalues --- 0.18164 0.18808 0.19544 0.22047 0.22432 Eigenvalues --- 0.22552 0.22785 0.23152 0.23725 0.24035 Eigenvalues --- 0.24309 0.24615 0.24759 0.24975 0.25025 Eigenvalues --- 0.25064 0.25252 0.25444 0.25645 0.27121 Eigenvalues --- 0.27713 0.28284 0.29119 0.29638 0.31006 Eigenvalues --- 0.31539 0.32662 0.33881 0.34534 0.34935 Eigenvalues --- 0.34974 0.35025 0.35177 0.35321 0.35876 Eigenvalues --- 0.35934 0.35936 0.35984 0.36024 0.36057 Eigenvalues --- 0.36150 0.36335 0.36361 0.36483 0.36504 Eigenvalues --- 0.37599 0.41035 0.41449 0.42154 0.42909 Eigenvalues --- 0.43503 0.45103 0.46045 0.46435 0.46911 Eigenvalues --- 0.47300 0.47888 0.48055 0.48175 0.48421 Eigenvalues --- 0.48824 0.49441 0.50136 0.51383 0.53330 Eigenvalues --- 0.53481 0.54628 0.55871 0.57271 0.61370 Eigenvalues --- 0.64480 0.65786 1.28970 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-2.02152093D-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: 1.01506 0.48151 -0.35654 -0.49286 0.38169 RFO-DIIS coefs: 0.03448 -0.06334 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00130290 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29451 -0.00005 -0.00008 -0.00010 -0.00018 3.29433 R2 3.23190 0.00002 -0.00006 0.00008 0.00003 3.23193 R3 2.55487 -0.00001 -0.00001 -0.00001 -0.00002 2.55485 R4 2.53270 0.00000 0.00007 -0.00003 0.00004 2.53274 R5 2.65775 0.00002 0.00002 0.00004 0.00007 2.65781 R6 1.83608 0.00000 -0.00000 0.00001 0.00001 1.83609 R7 2.55144 0.00004 0.00001 0.00005 0.00006 2.55150 R8 2.73097 -0.00001 0.00005 -0.00003 0.00002 2.73099 R9 2.53005 -0.00001 -0.00004 0.00001 -0.00003 2.53002 R10 2.44768 0.00000 0.00004 -0.00002 0.00002 2.44770 R11 2.60001 -0.00004 0.00003 -0.00010 -0.00006 2.59995 R12 2.49498 0.00000 -0.00002 0.00003 0.00001 2.49499 R13 2.49656 -0.00000 0.00003 -0.00002 0.00001 2.49657 R14 2.55520 -0.00002 0.00001 -0.00006 -0.00005 2.55516 R15 2.19130 -0.00003 -0.00000 -0.00002 -0.00002 2.19128 R16 2.93576 -0.00001 -0.00007 -0.00003 -0.00010 2.93567 R17 2.91665 0.00001 0.00002 -0.00001 0.00002 2.91667 R18 2.88448 0.00001 -0.00001 -0.00001 -0.00002 2.88446 R19 2.88367 0.00002 -0.00003 0.00006 0.00003 2.88370 R20 2.83486 0.00001 0.00000 0.00001 0.00001 2.83487 R21 2.06054 0.00001 -0.00001 0.00005 0.00004 2.06058 R22 2.05696 0.00000 0.00000 -0.00000 0.00000 2.05696 R23 2.05125 -0.00000 0.00000 0.00001 0.00001 2.05127 R24 2.62671 0.00004 0.00003 0.00002 0.00005 2.62676 R25 2.63101 -0.00004 -0.00001 -0.00006 -0.00008 2.63093 R26 2.05414 -0.00000 0.00000 -0.00001 -0.00001 2.05413 R27 2.05730 0.00000 0.00002 -0.00000 0.00002 2.05732 R28 2.05688 -0.00000 0.00001 -0.00001 0.00000 2.05688 R29 2.60853 -0.00001 0.00003 -0.00003 0.00000 2.60853 R30 2.62318 0.00002 0.00001 0.00004 0.00005 2.62323 R31 2.04018 0.00000 0.00000 0.00000 0.00001 2.04019 R32 2.58619 0.00001 0.00001 0.00003 0.00004 2.58623 R33 2.77120 0.00001 -0.00001 0.00003 0.00001 2.77122 R34 2.61395 0.00001 -0.00004 0.00004 -0.00000 2.61395 R35 2.03880 -0.00000 -0.00001 0.00000 -0.00001 2.03879 R36 2.61185 -0.00003 -0.00001 -0.00004 -0.00005 2.61180 R37 2.04014 -0.00000 -0.00001 -0.00000 -0.00001 2.04013 R38 2.03544 0.00001 0.00001 0.00000 0.00001 2.03545 R39 2.03390 -0.00000 -0.00000 -0.00001 -0.00002 2.03389 R40 2.64394 -0.00001 0.00001 -0.00001 -0.00000 2.64394 R41 2.64322 -0.00000 -0.00003 -0.00001 -0.00004 2.64318 R42 2.03534 0.00001 0.00000 0.00001 0.00001 2.03535 R43 2.60999 -0.00001 0.00000 -0.00002 -0.00002 2.60997 R44 2.04205 0.00001 0.00000 0.00002 0.00002 2.04207 R45 2.61162 -0.00000 0.00002 -0.00001 0.00002 2.61164 R46 2.04013 0.00000 0.00000 0.00001 0.00001 2.04014 R47 2.64375 0.00000 -0.00002 0.00000 -0.00002 2.64374 R48 2.04130 0.00001 -0.00000 0.00001 0.00001 2.04131 R49 2.64146 -0.00001 -0.00001 -0.00002 -0.00003 2.64143 R50 2.04156 0.00001 -0.00001 0.00002 0.00001 2.04156 R51 2.69600 0.00001 0.00002 0.00002 0.00004 2.69604 A1 1.56024 0.00001 0.00003 -0.00000 0.00003 1.56027 A2 1.86443 0.00001 -0.00001 0.00006 0.00005 1.86447 A3 2.09299 0.00002 -0.00002 0.00008 0.00005 2.09304 A4 1.91285 -0.00000 0.00004 -0.00006 -0.00002 1.91283 A5 2.26858 -0.00002 -0.00002 -0.00006 -0.00008 2.26850 A6 1.95334 0.00001 -0.00002 -0.00000 -0.00002 1.95332 A7 1.79043 0.00000 -0.00003 0.00006 0.00003 1.79045 A8 1.79160 0.00004 -0.00002 0.00008 0.00006 1.79166 A9 1.87199 0.00001 -0.00001 0.00007 0.00005 1.87205 A10 1.89702 0.00000 -0.00008 0.00006 -0.00001 1.89700 A11 1.92950 -0.00002 -0.00010 0.00002 -0.00008 1.92942 A12 1.92147 -0.00001 -0.00001 -0.00003 -0.00004 1.92144 A13 1.91201 0.00002 0.00007 0.00002 0.00009 1.91210 A14 1.93093 0.00000 0.00012 -0.00013 -0.00001 1.93092 A15 1.93904 -0.00001 0.00003 -0.00003 -0.00000 1.93904 A16 1.94816 -0.00000 0.00005 -0.00001 0.00004 1.94820 A17 1.85382 0.00001 -0.00001 0.00009 0.00007 1.85390 A18 1.92361 0.00001 0.00006 0.00001 0.00007 1.92367 A19 1.91279 -0.00000 -0.00003 -0.00001 -0.00004 1.91275 A20 1.88417 -0.00001 -0.00011 -0.00004 -0.00015 1.88401 A21 1.92833 0.00001 0.00001 0.00001 0.00003 1.92836 A22 1.90161 -0.00000 -0.00003 0.00006 0.00003 1.90164 A23 1.88102 0.00000 -0.00001 -0.00000 -0.00002 1.88100 A24 1.89123 -0.00000 -0.00005 -0.00002 -0.00007 1.89115 A25 1.95438 -0.00001 0.00009 -0.00012 -0.00003 1.95434 A26 1.90669 0.00001 0.00000 0.00007 0.00007 1.90675 A27 2.13823 0.00002 0.00003 -0.00004 -0.00001 2.13822 A28 2.11119 -0.00003 -0.00002 -0.00000 -0.00002 2.11117 A29 2.03377 0.00001 -0.00001 0.00004 0.00003 2.03380 A30 1.91722 -0.00001 0.00002 -0.00007 -0.00005 1.91717 A31 1.93005 -0.00000 0.00002 -0.00004 -0.00002 1.93003 A32 1.92160 0.00001 0.00001 0.00005 0.00006 1.92166 A33 1.90159 0.00000 -0.00004 0.00001 -0.00003 1.90156 A34 1.89795 0.00000 0.00000 0.00004 0.00004 1.89799 A35 1.89489 -0.00000 -0.00001 0.00001 0.00000 1.89489 A36 1.98683 0.00000 0.00001 0.00003 0.00004 1.98687 A37 2.11723 -0.00002 -0.00012 -0.00003 -0.00016 2.11707 A38 2.17911 0.00002 0.00012 0.00000 0.00012 2.17923 A39 2.07527 0.00002 0.00002 -0.00001 0.00002 2.07529 A40 2.04809 -0.00000 -0.00004 0.00006 0.00002 2.04812 A41 2.15979 -0.00002 0.00002 -0.00006 -0.00004 2.15975 A42 2.12925 0.00000 -0.00000 -0.00000 -0.00000 2.12924 A43 2.06003 -0.00001 0.00005 -0.00005 0.00000 2.06003 A44 2.09389 0.00000 -0.00005 0.00005 0.00000 2.09389 A45 2.00002 0.00001 -0.00002 0.00003 0.00001 2.00003 A46 2.07571 -0.00002 0.00004 -0.00009 -0.00005 2.07566 A47 2.20745 0.00001 -0.00002 0.00006 0.00004 2.20749 A48 2.04393 0.00001 -0.00003 0.00003 0.00000 2.04393 A49 2.11344 -0.00000 -0.00002 -0.00000 -0.00002 2.11342 A50 2.12581 -0.00000 0.00005 -0.00003 0.00002 2.12583 A51 2.06684 -0.00000 -0.00000 -0.00001 -0.00001 2.06683 A52 2.12227 0.00000 -0.00001 0.00003 0.00002 2.12229 A53 2.09407 -0.00000 0.00001 -0.00002 -0.00000 2.09407 A54 1.92596 -0.00002 -0.00001 0.00000 -0.00001 1.92595 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0.00025 1.07005 D62 -1.02420 0.00001 0.00003 0.00019 0.00022 -1.02398 D63 1.84426 0.00000 0.00078 -0.00014 0.00064 1.84489 D64 -1.29143 0.00000 0.00077 0.00001 0.00078 -1.29065 D65 -2.27546 0.00000 0.00089 -0.00018 0.00071 -2.27475 D66 0.87204 0.00000 0.00088 -0.00003 0.00085 0.87290 D67 -0.18684 -0.00000 0.00083 -0.00021 0.00061 -0.18622 D68 2.96066 -0.00000 0.00082 -0.00006 0.00076 2.96142 D69 0.00569 0.00000 -0.00002 -0.00007 -0.00009 0.00560 D70 3.13885 -0.00000 -0.00004 -0.00004 -0.00008 3.13877 D71 -3.13572 0.00000 0.00004 -0.00004 0.00000 -3.13572 D72 -0.00256 0.00000 0.00003 -0.00002 0.00001 -0.00255 D73 -3.14060 0.00000 0.00005 0.00001 0.00007 -3.14053 D74 0.00745 0.00000 0.00007 0.00002 0.00009 0.00754 D75 0.00081 -0.00000 -0.00001 -0.00001 -0.00002 0.00079 D76 -3.13432 -0.00000 0.00000 -0.00000 -0.00000 -3.13432 D77 3.13580 -0.00000 -0.00004 0.00004 0.00000 3.13580 D78 -0.00299 -0.00000 -0.00003 0.00004 0.00001 -0.00298 D79 0.00251 0.00000 -0.00003 0.00002 -0.00001 0.00250 D80 -3.13627 0.00000 -0.00002 0.00001 -0.00000 -3.13628 D81 0.00082 0.00000 -0.00000 0.00004 0.00004 0.00085 D82 -3.14055 -0.00000 0.00001 -0.00005 -0.00004 -3.14059 D83 3.13583 0.00000 -0.00002 0.00004 0.00001 3.13584 D84 -0.00554 -0.00000 -0.00001 -0.00005 -0.00006 -0.00560 D85 0.00373 -0.00000 -0.00001 -0.00018 -0.00020 0.00353 D86 -3.13921 0.00000 -0.00016 0.00003 -0.00013 -3.13935 D87 -3.14000 -0.00000 0.00013 -0.00012 0.00001 -3.13998 D88 0.00024 0.00000 -0.00001 0.00009 0.00008 0.00032 D89 -3.06745 -0.00000 -0.00180 0.00001 -0.00179 -3.06924 D90 0.07378 -0.00000 -0.00177 -0.00001 -0.00179 0.07199 D91 0.07636 -0.00000 -0.00195 -0.00006 -0.00201 0.07435 D92 -3.06559 -0.00000 -0.00192 -0.00008 -0.00201 -3.06760 D93 -3.14134 0.00000 0.00002 -0.00000 0.00002 -3.14132 D94 -0.00071 -0.00000 0.00001 0.00001 0.00002 -0.00069 D95 -0.00257 0.00000 0.00001 0.00000 0.00001 -0.00256 D96 3.13806 -0.00000 -0.00000 0.00002 0.00002 3.13807 D97 3.13974 -0.00000 -0.00000 -0.00003 -0.00003 3.13971 D98 -0.00088 -0.00000 0.00001 -0.00004 -0.00004 -0.00091 D99 -0.00207 0.00000 -0.00002 0.00006 0.00004 -0.00203 D100 3.14049 0.00000 -0.00001 0.00004 0.00004 3.14053 D101 -3.13950 0.00000 -0.00010 0.00002 -0.00008 -3.13958 D102 0.00766 0.00000 -0.00022 0.00002 -0.00020 0.00746 D103 0.00245 -0.00000 -0.00013 0.00004 -0.00008 0.00237 D104 -3.13357 -0.00000 -0.00024 0.00004 -0.00020 -3.13378 D105 3.14036 -0.00000 0.00007 -0.00001 0.00006 3.14043 D106 0.00042 -0.00000 0.00008 -0.00004 0.00004 0.00046 D107 -0.00158 0.00000 0.00010 -0.00003 0.00007 -0.00151 D108 -3.14152 0.00000 0.00010 -0.00007 0.00004 -3.14148 D109 -0.00178 -0.00000 0.00006 -0.00003 0.00004 -0.00174 D110 -3.14037 -0.00000 -0.00001 -0.00001 -0.00001 -3.14039 D111 3.13433 0.00000 0.00018 -0.00003 0.00015 3.13448 D112 -0.00427 0.00000 0.00011 -0.00001 0.00010 -0.00416 D113 0.00004 0.00000 -0.00001 0.00001 -0.00000 0.00004 D114 -3.14094 0.00000 -0.00002 -0.00000 -0.00003 -3.14096 D115 3.13996 0.00000 -0.00002 0.00004 0.00003 3.13999 D116 -0.00102 0.00000 -0.00003 0.00003 0.00000 -0.00101 D117 0.00021 0.00000 0.00002 0.00000 0.00003 0.00023 D118 -3.13992 0.00000 -0.00002 0.00004 0.00002 -3.13990 D119 3.13881 0.00000 0.00010 -0.00002 0.00008 3.13889 D120 -0.00132 0.00000 0.00005 0.00002 0.00007 -0.00124 D121 0.00066 -0.00000 -0.00005 0.00001 -0.00004 0.00061 D122 3.14078 -0.00000 -0.00000 -0.00004 -0.00004 3.14074 D123 -3.14155 -0.00000 -0.00004 0.00002 -0.00002 -3.14157 D124 -0.00142 -0.00000 0.00001 -0.00002 -0.00002 -0.00144 Item Value Threshold Converged? Maximum Force 0.000047 0.000002 NO RMS Force 0.000010 0.000001 NO Maximum Displacement 0.006453 0.000006 NO RMS Displacement 0.001303 0.000004 NO Predicted change in Energy=-8.647314D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746967 -1.563905 2.600053 2 9 0 -3.557837 -0.954983 1.729714 3 9 0 -6.922818 -0.957733 -1.513697 4 8 0 -0.782546 0.323220 -1.209882 5 7 0 -2.191124 1.985930 0.815591 6 7 0 1.565197 -1.041131 0.233788 7 7 0 -1.983291 2.729218 -0.292268 8 7 0 -3.806504 3.455114 0.811425 9 7 0 8.667038 0.760889 -1.745901 10 6 0 -1.503977 -0.181437 -0.113081 11 6 0 -0.863016 -1.542786 0.273211 12 6 0 -1.381320 0.814156 1.059925 13 6 0 -2.968446 -0.394096 -0.487205 14 6 0 -0.774734 -2.470872 -0.934888 15 6 0 0.493509 -1.360681 0.887308 16 6 0 -3.929633 -0.773070 0.442667 17 6 0 -3.406766 -0.213584 -1.796246 18 6 0 2.658477 -0.932411 1.061943 19 6 0 -5.260514 -0.969198 0.133272 20 6 0 -4.733395 -0.399861 -2.160008 21 6 0 -3.286524 2.422010 1.449937 22 6 0 2.399250 -1.179498 2.382829 23 6 0 -5.636782 -0.774880 -1.183552 24 6 0 3.955833 -0.572894 0.480449 25 6 0 -2.977082 3.597260 -0.246928 26 6 0 5.121271 -0.529658 1.253368 27 6 0 4.036881 -0.264618 -0.881459 28 6 0 6.333334 -0.186342 0.687170 29 6 0 5.244223 0.079320 -1.459392 30 6 0 6.401151 0.120635 -0.676054 31 6 0 7.651153 0.473848 -1.266106 32 1 0 -1.516296 -1.984211 1.026446 33 1 0 -0.339086 1.116211 1.145592 34 1 0 -1.705632 0.377217 1.999170 35 1 0 -0.102068 -2.048026 -1.676702 36 1 0 -1.756525 -2.607631 -1.385023 37 1 0 -0.393762 -3.444369 -0.631743 38 1 0 -1.026906 1.259218 -1.300607 39 1 0 -2.678922 0.074238 -2.539876 40 1 0 -5.971815 -1.258863 0.890988 41 1 0 -5.066122 -0.258984 -3.177340 42 1 0 -3.653860 1.968403 2.355188 43 1 0 3.074003 -1.158174 3.221068 44 1 0 -3.099100 4.356585 -1.000983 45 1 0 5.086541 -0.770522 2.306229 46 1 0 3.137005 -0.298173 -1.476960 47 1 0 7.228285 -0.156629 1.291356 48 1 0 5.297881 0.316563 -2.512003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433916 0.000000 3 F 8.724447 4.673630 0.000000 4 O 4.518435 4.239960 6.279816 0.000000 5 N 4.941459 3.369347 6.039839 2.975103 0.000000 6 N 2.557734 5.337667 8.666432 3.075310 4.859171 7 N 5.852413 4.487866 6.283663 2.841237 1.350193 8 N 7.008841 4.511546 5.881396 4.799871 2.183569 9 N 9.328424 12.824651 15.686018 9.474888 11.223263 10 C 3.786695 2.865764 5.650504 1.406454 2.456030 11 C 2.829609 3.119129 6.344802 2.384957 3.809184 12 C 3.543554 2.883695 6.361707 2.398243 1.445177 13 C 4.970303 2.361505 4.124127 2.411424 2.822416 14 C 3.953981 4.140492 6.357951 2.807604 4.993338 15 C 1.743283 4.157841 7.805709 2.976919 4.290944 16 C 5.210597 1.351967 3.580588 3.719802 3.282311 17 C 6.197121 3.606229 3.605026 2.741991 3.624547 18 C 2.533463 6.252118 9.921480 4.310271 5.665336 19 C 6.521389 2.334082 2.340062 4.850423 4.315031 20 C 7.351704 4.101223 2.350002 4.127323 4.583594 21 C 5.786133 3.399407 5.781731 4.213011 1.338829 22 C 1.710262 5.996987 10.106089 5.028873 5.792038 23 C 7.462605 3.583513 1.340268 4.976959 4.846772 24 C 3.971353 7.626394 11.066606 5.110036 6.666707 25 C 6.972192 4.996730 6.158043 4.057414 2.084001 26 C 4.692309 8.702569 12.365272 6.453685 7.745382 27 C 4.963124 8.060680 10.999778 4.866240 6.836153 28 C 6.063357 9.975618 13.459733 7.382018 8.797820 29 C 6.277308 9.418940 12.211278 6.036861 8.005941 30 C 6.748359 10.301753 13.393755 7.206352 8.918045 31 C 8.171133 11.690079 14.646206 8.435232 10.173017 32 H 2.788414 2.392025 6.061061 3.296026 4.032601 33 H 3.236972 3.871873 7.397201 2.524629 2.072524 34 H 3.185005 2.297396 6.429724 3.339613 2.055364 35 H 4.387011 4.974007 6.909265 2.510733 5.181552 36 H 4.820546 3.959489 5.424878 3.093413 5.111984 37 H 3.909209 4.667429 7.042001 3.831466 5.900291 38 H 5.131452 4.526714 6.302543 0.971615 2.522262 39 H 6.390548 4.478971 4.486497 2.329618 3.892514 40 H 6.939452 2.573538 2.603381 5.817659 4.982770 41 H 8.298981 5.180590 2.589069 4.749618 5.408211 42 H 5.648401 2.991091 5.849497 4.864236 2.123738 43 H 2.442412 6.800495 11.063210 6.058120 6.587358 44 H 7.925396 5.989984 6.567013 4.655974 3.121597 45 H 4.421277 8.665544 12.603633 6.928599 7.923663 46 H 4.892484 7.452185 10.081488 3.977479 6.233930 47 H 6.760222 10.824507 14.448661 8.405942 9.671721 48 H 7.097894 9.901148 12.327446 6.218292 8.363305 6 7 8 9 10 6 N 0.000000 7 N 5.204232 0.000000 8 N 7.028873 2.251482 0.000000 9 N 7.589637 10.927803 13.014915 0.000000 10 C 3.206122 2.955294 4.402369 10.344255 0.000000 11 C 2.479805 4.452505 5.825187 10.010278 1.553487 12 C 3.578624 2.420384 3.594153 10.432880 1.543435 13 C 4.635990 3.280796 4.147915 11.760221 1.526389 14 C 2.980812 5.377222 6.881755 10.012446 2.539424 15 C 1.295266 4.924755 6.456606 8.845418 2.526132 16 C 5.505329 4.073622 4.246020 12.877072 2.557869 17 C 5.433809 3.598377 4.518748 12.113169 2.540607 18 C 1.375835 6.065264 7.817232 6.845002 4.389836 19 C 6.826830 4.959794 4.706227 14.159844 3.846145 20 C 6.768585 4.565377 4.954733 13.456984 3.829721 21 C 6.083713 2.197288 1.321129 12.484404 3.521142 22 C 2.309365 6.452974 7.903185 7.752204 4.739290 23 C 7.344946 5.140144 5.022220 14.397016 4.310239 24 C 2.448516 6.839169 8.751473 5.378760 5.505909 25 C 6.509843 1.320292 1.352131 12.077973 4.057894 26 C 3.734543 7.967688 9.786669 4.820123 6.773651 27 C 2.820633 6.749272 8.844261 4.820506 5.594500 28 C 4.865321 8.867132 10.774598 3.501893 7.878062 29 C 4.202083 7.785955 9.923118 3.501754 6.886127 30 C 5.056082 8.789247 10.841014 2.586259 7.930904 31 C 6.448543 9.942715 12.020067 1.159576 9.250690 32 H 3.318629 4.916656 5.905721 10.905125 2.132760 33 H 3.018577 2.715261 4.195846 9.465582 2.150609 34 H 3.978267 3.295405 3.911247 11.034720 2.194166 35 H 2.728292 5.317680 7.085067 9.208257 2.809699 36 H 4.013515 5.452293 6.766364 10.960284 2.751006 37 H 3.219040 6.383966 7.831502 10.051051 3.485443 38 H 3.790115 2.022948 4.124173 9.716952 1.926993 39 H 5.191320 3.547473 4.892134 11.394415 2.708357 40 H 7.568743 5.763090 5.188110 15.010949 4.704315 41 H 7.498128 5.172701 5.593872 13.845173 4.699422 42 H 6.387189 3.221593 2.148678 13.041531 3.916141 43 H 3.348737 7.282278 8.627294 7.722410 5.747040 44 H 7.239866 2.096576 2.144270 12.325824 4.891466 45 H 4.094888 8.305594 9.958750 5.620047 7.045212 46 H 2.439104 6.065149 8.218041 5.636950 4.838647 47 H 5.828496 9.782081 11.620740 3.483788 8.844516 48 H 4.828627 7.985212 10.187518 3.483612 7.229668 11 12 13 14 15 11 C 0.000000 12 C 2.538254 0.000000 13 C 2.516060 2.524372 0.000000 14 C 1.525988 3.890840 3.053816 0.000000 15 C 1.500147 2.876577 3.848208 2.482209 0.000000 16 C 3.166278 3.064995 1.390023 3.838434 4.484103 17 C 3.538374 3.649163 1.392228 3.572797 4.871287 18 C 3.659996 4.401188 5.861050 4.259241 2.213819 19 C 4.436955 4.368888 2.443217 4.849558 5.816409 20 C 4.712394 4.803979 2.431737 4.632602 6.126160 21 C 4.793504 2.523313 3.432804 5.994729 5.377170 22 C 3.901904 4.474086 6.137273 4.769598 2.429251 23 C 5.049819 5.066278 2.783866 5.155359 6.497083 24 C 4.919853 5.544808 6.993852 5.289969 3.574049 25 C 5.582104 3.464100 3.998591 6.491984 6.157326 26 C 6.148075 6.642811 8.275959 6.581767 4.716013 27 C 5.193839 5.855734 7.017607 5.293586 4.109181 28 C 7.334764 7.788185 9.377922 7.640339 5.960090 29 C 6.552214 7.126343 8.283551 6.557929 5.490891 30 C 7.512403 8.003840 9.385626 7.633888 6.287975 31 C 8.884109 9.333370 10.683441 8.931778 7.696399 32 H 1.090409 2.801820 2.632175 2.152576 2.108901 33 H 2.847072 1.088498 3.443921 4.169575 2.625818 34 H 2.715759 1.085484 2.893387 4.193671 3.015418 35 H 2.153246 4.161453 3.516605 1.087000 2.720533 36 H 2.163791 4.222224 2.678538 1.088686 3.432350 37 H 2.157582 4.687435 3.994253 1.088454 2.726999 38 H 3.217917 2.428127 2.676687 3.756450 3.736643 39 H 3.718298 3.897411 2.125234 3.560830 4.885581 40 H 5.153842 5.039702 3.415767 5.640252 6.466127 41 H 5.587534 5.716975 3.413989 5.323255 6.974567 42 H 4.944884 2.859096 3.759041 6.230660 5.517077 43 H 4.933347 5.330153 7.130660 5.814458 3.485168 44 H 6.436321 4.443750 4.780169 7.212574 7.011392 45 H 6.334571 6.774784 8.533920 6.910179 4.843301 46 H 4.540080 5.299842 6.185899 4.507346 3.702264 47 H 8.272074 8.667253 10.353405 8.623236 6.853481 48 H 7.012222 7.590652 8.540317 6.865402 6.119678 16 17 18 19 20 16 C 0.000000 17 C 2.366252 0.000000 18 C 6.619070 6.743376 0.000000 19 C 1.380375 2.780355 7.973343 0.000000 20 C 2.749406 1.388152 8.081110 2.420978 0.000000 21 C 3.411263 4.183123 6.837084 4.138904 4.805008 22 C 6.632057 7.218551 1.368572 7.986033 8.492340 23 C 2.357742 2.379794 8.595253 1.383243 1.382105 24 C 7.888097 7.714941 1.466466 9.231394 9.083206 25 C 4.525780 4.136127 7.347828 5.119683 4.766707 26 C 9.090399 9.062420 2.502840 10.451280 10.429881 27 C 8.091797 7.499821 2.474420 9.379108 8.864013 28 C 10.282632 10.051748 3.768508 11.633442 11.429107 29 C 9.407658 8.662498 3.750575 10.676398 10.013658 30 C 10.429542 9.877336 4.258774 11.740408 11.245050 31 C 11.772397 11.091942 5.685437 13.067203 12.447468 32 H 2.762582 3.831003 4.305376 3.980852 4.797226 33 H 4.117708 4.453474 3.631698 5.440053 5.703983 34 H 2.948227 4.200963 4.651770 4.234571 5.202880 35 H 4.557137 3.781600 4.045414 5.572203 4.939557 36 H 3.380601 2.936641 5.318481 4.155433 3.786371 37 H 4.559889 4.568614 4.300542 5.513347 5.516977 38 H 3.949054 2.842277 4.895603 4.994526 4.150804 39 H 3.343317 1.079622 6.517228 3.859935 2.142412 40 H 2.146507 3.859186 8.638156 1.078883 3.402961 41 H 3.828882 2.159385 8.837106 3.391511 1.079591 42 H 3.354021 4.696437 7.066314 4.018425 5.211628 43 H 7.544451 8.250216 2.210306 8.890128 9.512439 44 H 5.393262 4.649037 8.085718 5.858516 5.161206 45 H 9.206751 9.448637 2.733122 10.574628 10.794249 46 H 7.338111 6.552102 2.660315 8.576797 7.900639 47 H 11.207115 11.074333 4.640864 12.568673 12.452023 48 H 9.750097 8.750100 4.615136 10.960400 10.062985 21 22 23 24 25 21 C 0.000000 22 C 6.794791 0.000000 23 C 4.762255 8.801170 0.000000 24 C 7.896904 2.531791 9.737965 0.000000 25 C 2.087180 7.657544 5.202584 8.123088 0.000000 26 C 8.913024 3.017842 11.033332 1.399113 9.212255 27 C 8.141600 3.764892 9.691820 1.398712 8.031961 28 C 9.996348 4.397571 12.129701 2.417574 10.093166 29 C 9.312682 4.943799 10.917967 2.418329 9.024180 30 C 10.181710 5.202146 12.081860 2.792501 10.011110 31 C 11.437003 6.605359 13.346736 4.219184 11.124469 32 H 4.767372 4.221237 4.829594 5.677510 5.908316 33 H 3.238075 3.781471 6.088244 4.662812 3.879915 34 H 2.642358 4.406883 5.187580 5.938132 4.126768 35 H 6.316475 4.846723 5.700628 4.826580 6.494552 36 H 5.972871 5.788500 4.296040 6.344381 6.425395 37 H 6.864100 4.692356 5.909308 5.329289 7.510404 38 H 3.744790 5.590490 5.040061 5.599686 3.221780 39 H 4.669028 7.182807 3.362968 7.318546 4.214047 40 H 4.590429 8.503330 2.156432 9.959784 5.817664 41 H 5.636168 9.353855 2.137052 9.740309 5.274658 42 H 1.077113 6.822769 4.896964 8.238947 3.143598 43 H 7.510721 1.076286 9.768591 2.937885 8.441373 44 H 3.128054 8.504720 5.727573 8.733068 1.077062 45 H 9.001873 2.719313 11.276890 2.156625 9.519356 46 H 7.564909 4.027280 8.791625 2.139487 7.353192 47 H 10.827546 5.055408 13.115539 3.397027 10.982145 48 H 9.686171 5.882146 11.069006 3.398087 9.185236 26 27 28 29 30 26 C 0.000000 27 C 2.409073 0.000000 28 C 1.381138 2.782160 0.000000 29 C 2.782991 1.382018 2.421665 0.000000 30 C 2.404921 2.404243 1.399005 1.397786 0.000000 31 C 3.708784 3.708942 2.446995 2.446697 1.426684 32 H 6.798861 6.118404 8.060032 7.492807 8.367488 33 H 5.704033 5.016444 6.813808 6.247754 7.052685 34 H 6.927138 6.456503 8.164797 7.768583 8.540644 35 H 6.178512 4.576445 7.104093 5.758094 6.927932 36 H 7.653963 6.269516 8.694966 7.499047 8.630976 37 H 6.516500 5.459283 7.589999 6.699870 7.673465 38 H 6.893688 5.304686 7.759770 6.383137 7.540721 39 H 8.694619 6.925834 9.576141 7.996481 9.269504 40 H 11.122932 10.212937 12.353483 11.537527 12.547866 41 H 11.112488 9.388065 12.036914 10.457964 11.743036 42 H 9.190061 8.637694 10.352258 9.863850 10.663298 43 H 2.908295 4.307703 4.241266 5.305464 5.281366 44 H 9.825068 8.502472 10.604662 9.387022 10.406903 45 H 1.080619 3.393977 2.125350 3.863547 3.378813 46 H 3.383133 1.079595 3.861668 2.140836 3.386961 47 H 2.140118 3.862363 1.080214 3.399821 2.152145 48 H 3.863328 2.141628 3.399968 1.080349 2.150883 31 32 33 34 35 31 C 0.000000 32 H 9.764219 0.000000 33 H 8.370953 3.318529 0.000000 34 H 9.910641 2.560934 1.772613 0.000000 35 H 8.163386 3.051413 4.246636 4.686710 0.000000 36 H 9.900205 2.502307 4.720185 4.512723 1.770724 37 H 8.970814 2.478253 4.894978 4.821538 1.768276 38 H 8.713593 4.021754 2.545081 3.482402 3.454654 39 H 10.415980 4.278734 4.488120 4.652099 3.448079 40 H 13.901101 4.516208 6.118287 4.701611 6.455211 41 H 12.880953 5.766237 6.551623 6.204345 5.485838 42 H 11.964564 4.685924 3.630024 2.540514 6.708432 43 H 6.614267 5.154566 4.596695 5.166757 5.904863 44 H 11.433018 6.842619 4.767126 5.174751 7.103368 45 H 4.570259 6.834350 5.860398 6.895303 6.664639 46 H 4.584541 5.546438 4.578370 5.999230 3.686932 47 H 2.667758 8.937445 7.675055 8.977799 8.131471 48 H 2.667374 8.015434 6.767041 8.330880 5.953861 36 37 38 39 40 36 H 0.000000 37 H 1.767677 0.000000 38 H 3.935987 4.792910 0.000000 39 H 3.062177 4.609070 2.380992 0.000000 40 H 4.976753 6.181410 5.966234 4.938738 0.000000 41 H 4.436437 6.201426 4.705563 2.493215 4.286179 42 H 6.207184 6.989141 4.557265 5.338540 4.234624 43 H 6.830154 5.665354 6.565576 8.234286 9.341641 44 H 7.102838 8.264991 3.738642 4.569818 6.585234 45 H 7.989234 6.768668 7.382638 9.192430 11.159240 46 H 5.411902 4.804087 4.449126 5.923975 9.460481 47 H 9.690058 8.520748 8.767615 10.624707 13.252089 48 H 7.719174 7.076354 6.508380 7.980532 11.877221 41 42 43 44 45 41 H 0.000000 42 H 6.128996 0.000000 43 H 10.392776 7.469228 0.000000 44 H 5.468929 4.156327 9.292228 0.000000 45 H 11.550228 9.159624 2.244441 10.209290 0.000000 46 H 8.377596 8.120257 4.776509 7.796303 4.282094 47 H 13.081749 11.138607 4.688810 11.501252 2.448244 48 H 10.401273 10.322393 6.323653 9.440035 4.943863 46 47 48 46 H 0.000000 47 H 4.941881 0.000000 48 H 2.473581 4.291376 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900382 0.0620307 0.0603204 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3749306927 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3351154695 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125083.chk" B after Tr= -0.000004 -0.000000 0.000100 Rot= 1.000000 -0.000063 -0.000002 0.000002 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2738. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3632 237. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2738. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 3315 2912. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55927184 A.U. after 7 cycles NFock= 7 Conv=0.52D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000011063 -0.000014171 -0.000025654 2 9 -0.000006419 -0.000003601 -0.000005648 3 9 0.000006600 0.000000721 0.000005645 4 8 0.000000437 0.000004359 -0.000005571 5 7 0.000032225 0.000017745 0.000020347 6 7 0.000014927 -0.000008367 0.000008488 7 7 0.000001966 -0.000003202 -0.000015299 8 7 0.000022249 -0.000009096 0.000008113 9 7 -0.000003980 -0.000008841 -0.000002051 10 6 0.000004907 -0.000009241 0.000000334 11 6 -0.000005421 0.000015952 0.000005630 12 6 -0.000009848 0.000011829 0.000007652 13 6 -0.000008213 0.000005273 -0.000025695 14 6 0.000001818 -0.000012845 -0.000015807 15 6 -0.000001115 0.000011732 0.000018931 16 6 -0.000018827 -0.000013372 0.000021826 17 6 0.000009811 0.000001894 0.000010739 18 6 -0.000026397 -0.000007808 -0.000008351 19 6 0.000023499 0.000001421 0.000013398 20 6 -0.000014476 -0.000004718 0.000004741 21 6 -0.000028353 -0.000028377 -0.000000856 22 6 0.000016615 0.000006816 0.000012395 23 6 -0.000005889 0.000004344 -0.000030261 24 6 0.000019115 -0.000002760 0.000007139 25 6 -0.000016084 0.000003836 0.000010191 26 6 0.000007054 0.000004076 -0.000002673 27 6 -0.000000271 0.000010197 -0.000028814 28 6 -0.000011800 -0.000006163 0.000012045 29 6 -0.000003747 -0.000001455 0.000011675 30 6 0.000004010 -0.000004389 -0.000016697 31 6 -0.000002085 0.000028443 0.000007289 32 1 0.000002764 -0.000008230 -0.000002551 33 1 -0.000000216 -0.000000838 0.000002585 34 1 0.000000785 -0.000004747 -0.000007964 35 1 0.000000024 0.000003760 -0.000000676 36 1 0.000002422 0.000002435 -0.000001523 37 1 -0.000001413 0.000002941 -0.000004882 38 1 -0.000004145 -0.000000472 0.000003646 39 1 0.000001814 0.000003690 0.000003253 40 1 -0.000002961 -0.000003294 -0.000001611 41 1 -0.000001642 0.000003766 -0.000000736 42 1 -0.000001104 0.000003369 0.000007525 43 1 0.000004771 -0.000000732 -0.000004253 44 1 0.000002852 -0.000000064 0.000003623 45 1 -0.000000894 -0.000000871 0.000001080 46 1 0.000002955 0.000002781 0.000003906 47 1 0.000002816 0.000000564 -0.000000081 48 1 -0.000000074 0.000005708 -0.000004540 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032225 RMS 0.000010811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022906 RMS 0.000005351 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= -8.37D-08 DEPred=-8.65D-08 R= 9.68D-01 Trust test= 9.68D-01 RLast= 4.81D-03 DXMaxT set to 5.05D-01 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00070 0.00253 0.00432 0.00571 0.00713 Eigenvalues --- 0.00986 0.01088 0.01346 0.01555 0.01608 Eigenvalues --- 0.01754 0.01841 0.01862 0.02094 0.02112 Eigenvalues --- 0.02118 0.02179 0.02187 0.02204 0.02222 Eigenvalues --- 0.02226 0.02233 0.02239 0.02255 0.02259 Eigenvalues --- 0.02285 0.02292 0.02315 0.02320 0.02332 Eigenvalues --- 0.02427 0.02453 0.02534 0.02564 0.03031 Eigenvalues --- 0.03315 0.03694 0.03977 0.04951 0.05051 Eigenvalues --- 0.05546 0.05672 0.05745 0.05915 0.06162 Eigenvalues --- 0.06831 0.07430 0.08159 0.09292 0.12915 Eigenvalues --- 0.15425 0.15577 0.15973 0.15992 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16009 Eigenvalues --- 0.16016 0.16050 0.16080 0.16584 0.16880 Eigenvalues --- 0.18013 0.18859 0.19602 0.22019 0.22334 Eigenvalues --- 0.22489 0.22756 0.22919 0.23515 0.23953 Eigenvalues --- 0.24264 0.24617 0.24772 0.24983 0.25006 Eigenvalues --- 0.25065 0.25273 0.25671 0.25806 0.27158 Eigenvalues --- 0.27711 0.28341 0.29141 0.29542 0.30687 Eigenvalues --- 0.31518 0.32620 0.33471 0.34407 0.34932 Eigenvalues --- 0.34972 0.35038 0.35180 0.35275 0.35856 Eigenvalues --- 0.35934 0.35938 0.35951 0.36027 0.36056 Eigenvalues --- 0.36144 0.36316 0.36349 0.36484 0.36528 Eigenvalues --- 0.37830 0.41073 0.41579 0.42182 0.42911 Eigenvalues --- 0.43481 0.45135 0.45597 0.46089 0.47071 Eigenvalues --- 0.47131 0.47402 0.47999 0.48069 0.48342 Eigenvalues --- 0.48859 0.49273 0.50195 0.52383 0.53030 Eigenvalues --- 0.53541 0.54472 0.56532 0.57544 0.61151 Eigenvalues --- 0.64542 0.65790 1.28601 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-1.00220043D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.89431 0.33513 -0.16469 0.07470 -0.29925 RFO-DIIS coefs: 0.14590 0.01390 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00081650 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 -0.00002 -0.00007 -0.00003 -0.00009 3.29423 R2 3.23193 0.00001 -0.00004 0.00007 0.00003 3.23195 R3 2.55485 -0.00001 -0.00002 0.00000 -0.00002 2.55483 R4 2.53274 -0.00001 0.00005 -0.00005 0.00001 2.53275 R5 2.65781 0.00000 0.00003 -0.00000 0.00002 2.65784 R6 1.83609 -0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55150 0.00001 0.00001 0.00002 0.00003 2.55153 R8 2.73099 -0.00002 0.00005 -0.00005 -0.00000 2.73098 R9 2.53002 0.00000 -0.00004 0.00003 -0.00000 2.53002 R10 2.44770 0.00000 0.00003 -0.00002 0.00001 2.44771 R11 2.59995 -0.00001 0.00002 -0.00005 -0.00003 2.59992 R12 2.49499 0.00000 -0.00001 0.00002 0.00001 2.49500 R13 2.49657 -0.00001 0.00003 -0.00003 -0.00001 2.49657 R14 2.55516 -0.00000 0.00001 -0.00003 -0.00002 2.55513 R15 2.19128 -0.00001 -0.00000 -0.00001 -0.00001 2.19127 R16 2.93567 0.00000 -0.00006 0.00003 -0.00003 2.93563 R17 2.91667 0.00001 0.00001 0.00002 0.00003 2.91670 R18 2.88446 0.00002 -0.00003 0.00005 0.00002 2.88448 R19 2.88370 0.00001 -0.00002 0.00005 0.00002 2.88372 R20 2.83487 0.00001 -0.00000 0.00002 0.00002 2.83489 R21 2.06058 0.00000 -0.00001 0.00002 0.00001 2.06059 R22 2.05696 0.00000 0.00000 -0.00000 0.00000 2.05697 R23 2.05127 -0.00001 0.00001 -0.00001 -0.00000 2.05126 R24 2.62676 0.00002 0.00001 0.00003 0.00004 2.62681 R25 2.63093 -0.00001 -0.00002 -0.00002 -0.00004 2.63089 R26 2.05413 -0.00000 -0.00000 -0.00000 -0.00001 2.05413 R27 2.05732 -0.00000 0.00002 -0.00001 0.00001 2.05732 R28 2.05688 -0.00000 0.00001 -0.00001 -0.00000 2.05688 R29 2.60853 -0.00001 0.00003 -0.00004 -0.00001 2.60852 R30 2.62323 0.00001 0.00001 0.00002 0.00003 2.62326 R31 2.04019 -0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58623 0.00000 0.00001 0.00001 0.00002 2.58624 R33 2.77122 0.00001 -0.00001 0.00004 0.00003 2.77125 R34 2.61395 0.00002 -0.00003 0.00005 0.00001 2.61396 R35 2.03879 0.00000 -0.00001 0.00001 -0.00000 2.03879 R36 2.61180 -0.00001 -0.00001 -0.00003 -0.00003 2.61177 R37 2.04013 0.00000 -0.00001 0.00000 -0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00001 2.03545 R39 2.03389 0.00000 -0.00000 -0.00000 -0.00001 2.03388 R40 2.64394 -0.00000 0.00001 -0.00001 -0.00000 2.64394 R41 2.64318 0.00002 -0.00003 0.00003 -0.00000 2.64318 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03536 R43 2.60997 -0.00001 0.00000 -0.00002 -0.00002 2.60996 R44 2.04207 0.00000 0.00000 0.00001 0.00001 2.04208 R45 2.61164 -0.00001 0.00002 -0.00002 0.00000 2.61164 R46 2.04014 -0.00001 0.00001 -0.00001 -0.00000 2.04013 R47 2.64374 0.00001 -0.00002 0.00002 0.00000 2.64374 R48 2.04131 0.00000 -0.00000 0.00001 0.00001 2.04132 R49 2.64143 -0.00000 -0.00001 -0.00001 -0.00002 2.64142 R50 2.04156 0.00000 -0.00001 0.00002 0.00001 2.04157 R51 2.69604 -0.00000 0.00002 -0.00001 0.00001 2.69605 A1 1.56027 0.00001 0.00002 0.00000 0.00002 1.56029 A2 1.86447 -0.00001 0.00001 -0.00001 -0.00000 1.86447 A3 2.09304 0.00000 -0.00001 0.00002 0.00001 2.09306 A4 1.91283 0.00001 0.00002 -0.00002 0.00000 1.91283 A5 2.26850 -0.00001 -0.00002 -0.00005 -0.00006 2.26843 A6 1.95332 0.00001 -0.00002 0.00002 0.00001 1.95332 A7 1.79045 -0.00001 -0.00001 0.00001 -0.00000 1.79045 A8 1.79166 0.00001 -0.00000 0.00004 0.00004 1.79170 A9 1.87205 0.00000 -0.00000 0.00000 -0.00000 1.87204 A10 1.89700 -0.00000 -0.00004 0.00002 -0.00002 1.89698 A11 1.92942 -0.00001 -0.00003 -0.00002 -0.00005 1.92937 A12 1.92144 -0.00001 0.00000 0.00000 0.00001 1.92144 A13 1.91210 0.00000 0.00004 0.00002 0.00006 1.91216 A14 1.93092 0.00001 0.00003 -0.00002 0.00001 1.93093 A15 1.93904 -0.00000 0.00002 -0.00004 -0.00002 1.93902 A16 1.94820 0.00000 0.00004 0.00000 0.00004 1.94824 A17 1.85390 0.00000 -0.00001 0.00006 0.00005 1.85395 A18 1.92367 0.00000 0.00005 -0.00002 0.00002 1.92370 A19 1.91275 -0.00000 -0.00003 -0.00001 -0.00003 1.91272 A20 1.88401 -0.00000 -0.00007 0.00001 -0.00007 1.88395 A21 1.92836 0.00000 0.00000 0.00001 0.00001 1.92838 A22 1.90164 -0.00000 -0.00001 0.00003 0.00002 1.90166 A23 1.88100 0.00000 -0.00003 0.00002 -0.00001 1.88099 A24 1.89115 0.00000 -0.00003 0.00002 -0.00001 1.89114 A25 1.95434 -0.00001 0.00006 -0.00010 -0.00004 1.95431 A26 1.90675 0.00000 0.00001 0.00002 0.00003 1.90679 A27 2.13822 0.00001 -0.00002 0.00004 0.00002 2.13824 A28 2.11117 -0.00001 0.00002 -0.00005 -0.00003 2.11114 A29 2.03380 0.00000 -0.00000 0.00001 0.00001 2.03381 A30 1.91717 -0.00000 0.00002 -0.00004 -0.00003 1.91714 A31 1.93003 -0.00000 0.00001 -0.00003 -0.00001 1.93002 A32 1.92166 0.00000 0.00001 0.00002 0.00003 1.92169 A33 1.90156 0.00000 -0.00003 0.00002 -0.00001 1.90155 A34 1.89799 0.00000 -0.00000 0.00002 0.00002 1.89801 A35 1.89489 0.00000 -0.00001 0.00001 0.00000 1.89489 A36 1.98687 -0.00000 0.00001 -0.00000 0.00000 1.98687 A37 2.11707 0.00000 -0.00009 0.00003 -0.00006 2.11701 A38 2.17923 0.00000 0.00008 -0.00002 0.00006 2.17929 A39 2.07529 0.00001 -0.00000 0.00003 0.00003 2.07531 A40 2.04812 -0.00000 -0.00001 0.00001 0.00000 2.04812 A41 2.15975 -0.00001 0.00001 -0.00004 -0.00003 2.15972 A42 2.12924 0.00000 -0.00001 0.00002 0.00001 2.12925 A43 2.06003 -0.00001 0.00005 -0.00006 -0.00001 2.06002 A44 2.09389 0.00000 -0.00004 0.00005 0.00000 2.09390 A45 2.00003 0.00000 -0.00001 0.00002 0.00001 2.00004 A46 2.07566 0.00000 0.00002 -0.00002 -0.00001 2.07565 A47 2.20749 -0.00001 -0.00001 0.00001 0.00000 2.20749 A48 2.04393 0.00001 -0.00003 0.00004 0.00001 2.04395 A49 2.11342 -0.00000 -0.00001 0.00001 -0.00000 2.11342 A50 2.12583 -0.00001 0.00004 -0.00005 -0.00001 2.12582 A51 2.06683 -0.00000 -0.00000 -0.00001 -0.00001 2.06681 A52 2.12229 0.00000 -0.00001 0.00002 0.00001 2.12230 A53 2.09407 0.00000 0.00001 -0.00001 -0.00000 2.09407 A54 1.92595 -0.00001 -0.00001 -0.00001 -0.00002 1.92593 A55 2.14131 0.00001 0.00003 0.00004 0.00007 2.14138 A56 2.21590 -0.00000 -0.00002 -0.00003 -0.00005 2.21585 A57 1.92427 -0.00001 0.00000 -0.00004 -0.00004 1.92423 A58 2.10738 0.00001 -0.00003 0.00007 0.00004 2.10742 A59 2.25153 0.00000 0.00003 -0.00003 0.00000 2.25153 A60 2.06729 -0.00001 0.00000 -0.00002 -0.00002 2.06727 A61 2.08308 0.00001 -0.00003 0.00004 0.00001 2.08309 A62 2.13281 -0.00000 0.00003 -0.00002 0.00001 2.13282 A63 2.12404 -0.00000 0.00000 0.00000 0.00001 2.12404 A64 2.08448 0.00000 0.00003 -0.00003 0.00000 2.08448 A65 2.07467 0.00000 -0.00004 0.00003 -0.00001 2.07466 A66 2.00368 -0.00000 0.00000 -0.00002 -0.00002 2.00366 A67 2.12320 -0.00000 0.00001 -0.00002 -0.00001 2.12320 A68 2.15629 0.00001 -0.00002 0.00004 0.00002 2.15632 A69 2.10857 -0.00000 0.00002 -0.00001 0.00001 2.10857 A70 2.09970 0.00000 0.00002 -0.00001 0.00001 2.09971 A71 2.07491 0.00000 -0.00004 0.00002 -0.00002 2.07489 A72 2.10906 -0.00000 0.00003 -0.00004 -0.00001 2.10905 A73 2.07366 0.00000 0.00002 -0.00003 -0.00001 2.07365 A74 2.10047 0.00000 -0.00005 0.00006 0.00002 2.10048 A75 2.09042 0.00000 0.00001 0.00000 0.00002 2.09043 A76 2.09973 0.00000 -0.00002 0.00002 0.00001 2.09974 A77 2.09303 -0.00000 0.00001 -0.00003 -0.00002 2.09301 A78 2.08987 0.00000 -0.00000 0.00003 0.00003 2.08990 A79 2.10074 -0.00000 -0.00001 -0.00000 -0.00001 2.10073 A80 2.09258 -0.00000 0.00001 -0.00003 -0.00002 2.09256 A81 2.09378 0.00000 -0.00002 -0.00001 -0.00003 2.09376 A82 2.09417 0.00000 0.00002 0.00001 0.00003 2.09419 A83 2.09523 -0.00000 -0.00000 0.00000 0.00000 2.09523 A84 3.14179 0.00000 -0.00010 0.00002 -0.00007 3.14171 A85 3.14167 0.00002 0.00020 0.00025 0.00045 3.14211 D1 0.00552 0.00001 -0.00007 0.00036 0.00030 0.00582 D2 -3.13065 0.00000 -0.00001 0.00017 0.00016 -3.13049 D3 -0.00486 -0.00001 0.00007 -0.00033 -0.00025 -0.00512 D4 3.13790 -0.00000 0.00012 -0.00015 -0.00003 3.13787 D5 -2.88994 0.00000 0.00007 0.00002 0.00009 -2.88986 D6 -0.81298 -0.00000 0.00005 0.00003 0.00008 -0.81290 D7 1.30947 -0.00000 0.00004 0.00001 0.00005 1.30951 D8 3.02734 -0.00000 -0.00001 -0.00017 -0.00019 3.02715 D9 0.01427 0.00001 -0.00000 0.00017 0.00016 0.01443 D10 -1.01140 0.00000 0.00001 0.00014 0.00015 -1.01125 D11 1.06435 0.00000 -0.00003 0.00019 0.00015 1.06450 D12 3.13142 0.00001 -0.00005 0.00024 0.00019 3.13161 D13 1.97197 -0.00001 0.00000 -0.00027 -0.00027 1.97169 D14 -2.23546 -0.00000 -0.00004 -0.00023 -0.00027 -2.23573 D15 -0.16840 -0.00000 -0.00006 -0.00017 -0.00023 -0.16863 D16 -0.02057 -0.00001 0.00002 -0.00027 -0.00025 -0.02082 D17 3.12719 0.00000 0.00004 -0.00003 0.00001 3.12719 D18 -3.01670 -0.00000 0.00003 0.00011 0.00014 -3.01656 D19 0.13106 0.00001 0.00005 0.00034 0.00039 0.13146 D20 -0.00449 -0.00001 0.00004 -0.00029 -0.00025 -0.00474 D21 3.13145 -0.00000 -0.00002 -0.00009 -0.00011 3.13134 D22 0.00061 0.00000 0.00002 0.00002 0.00005 0.00066 D23 -3.13921 0.00000 -0.00012 0.00012 0.00001 -3.13921 D24 -0.00376 -0.00000 -0.00001 -0.00002 -0.00003 -0.00379 D25 3.13259 -0.00000 0.00001 -0.00011 -0.00010 3.13250 D26 0.01687 0.00001 -0.00003 0.00024 0.00021 0.01708 D27 -3.13122 -0.00000 -0.00005 -0.00001 -0.00006 -3.13128 D28 -0.00803 -0.00000 0.00002 -0.00014 -0.00011 -0.00815 D29 3.13891 -0.00000 0.00000 -0.00004 -0.00004 3.13886 D30 -0.92579 0.00000 0.00003 0.00015 0.00018 -0.92562 D31 1.22907 0.00000 0.00013 0.00010 0.00022 1.22929 D32 -3.00475 0.00000 0.00005 0.00014 0.00020 -3.00456 D33 -2.98695 0.00000 0.00007 0.00012 0.00020 -2.98676 D34 -0.83209 0.00000 0.00017 0.00007 0.00025 -0.83184 D35 1.21727 0.00000 0.00010 0.00012 0.00022 1.21749 D36 1.16906 -0.00000 0.00001 0.00014 0.00015 1.16921 D37 -2.95926 -0.00000 0.00011 0.00009 0.00020 -2.95907 D38 -0.90990 -0.00000 0.00004 0.00013 0.00017 -0.90973 D39 1.28812 -0.00000 -0.00010 -0.00007 -0.00016 1.28795 D40 -0.79400 -0.00000 -0.00006 -0.00012 -0.00018 -0.79418 D41 -2.89817 -0.00000 -0.00009 -0.00010 -0.00019 -2.89836 D42 -2.94936 -0.00000 -0.00012 -0.00005 -0.00017 -2.94954 D43 1.25171 -0.00000 -0.00009 -0.00011 -0.00019 1.25152 D44 -0.85247 -0.00000 -0.00011 -0.00009 -0.00020 -0.85267 D45 -0.83341 0.00000 -0.00005 -0.00004 -0.00009 -0.83350 D46 -2.91552 0.00000 -0.00002 -0.00010 -0.00011 -2.91563 D47 1.26349 0.00000 -0.00004 -0.00008 -0.00012 1.26337 D48 -3.03989 0.00000 -0.00018 0.00012 -0.00006 -3.03995 D49 0.10141 0.00000 -0.00023 0.00011 -0.00012 0.10129 D50 1.18387 -0.00000 -0.00018 0.00012 -0.00006 1.18381 D51 -1.95801 -0.00000 -0.00024 0.00011 -0.00012 -1.95813 D52 -0.93760 -0.00000 -0.00023 0.00012 -0.00011 -0.93771 D53 2.20371 -0.00000 -0.00028 0.00011 -0.00017 2.20353 D54 1.12615 -0.00000 0.00001 0.00008 0.00009 1.12624 D55 -0.97328 0.00000 0.00003 0.00010 0.00013 -0.97315 D56 -3.06731 0.00000 0.00003 0.00009 0.00012 -3.06719 D57 -1.04269 -0.00000 -0.00008 0.00012 0.00003 -1.04265 D58 3.14107 -0.00000 -0.00007 0.00014 0.00007 3.14114 D59 1.04704 -0.00000 -0.00007 0.00013 0.00006 1.04710 D60 -3.11371 0.00000 0.00000 0.00012 0.00012 -3.11358 D61 1.07005 0.00000 0.00002 0.00015 0.00016 1.07021 D62 -1.02398 0.00000 0.00001 0.00014 0.00015 -1.02383 D63 1.84489 0.00000 0.00033 -0.00009 0.00025 1.84514 D64 -1.29065 -0.00000 0.00039 -0.00030 0.00009 -1.29056 D65 -2.27475 0.00000 0.00042 -0.00015 0.00027 -2.27448 D66 0.87290 -0.00000 0.00047 -0.00036 0.00012 0.87301 D67 -0.18622 -0.00000 0.00036 -0.00016 0.00020 -0.18602 D68 2.96142 -0.00000 0.00042 -0.00037 0.00005 2.96147 D69 0.00560 -0.00000 -0.00006 0.00002 -0.00004 0.00555 D70 3.13877 -0.00000 -0.00004 -0.00002 -0.00006 3.13871 D71 -3.13572 0.00000 -0.00001 0.00003 0.00002 -3.13571 D72 -0.00255 -0.00000 0.00002 -0.00002 -0.00000 -0.00255 D73 -3.14053 0.00000 0.00006 -0.00001 0.00005 -3.14048 D74 0.00754 -0.00000 0.00008 -0.00003 0.00005 0.00759 D75 0.00079 0.00000 0.00001 -0.00002 -0.00001 0.00078 D76 -3.13432 -0.00000 0.00003 -0.00004 -0.00001 -3.13433 D77 3.13580 -0.00000 -0.00000 -0.00001 -0.00001 3.13579 D78 -0.00298 -0.00000 0.00000 -0.00001 -0.00001 -0.00299 D79 0.00250 0.00000 -0.00003 0.00003 0.00000 0.00251 D80 -3.13628 0.00000 -0.00002 0.00003 0.00001 -3.13627 D81 0.00085 0.00000 -0.00001 0.00003 0.00002 0.00087 D82 -3.14059 -0.00000 0.00000 -0.00003 -0.00003 -3.14061 D83 3.13584 0.00000 -0.00004 0.00006 0.00002 3.13586 D84 -0.00560 -0.00000 -0.00002 -0.00001 -0.00003 -0.00563 D85 0.00353 0.00000 -0.00007 0.00025 0.00018 0.00371 D86 -3.13935 0.00000 -0.00013 0.00006 -0.00007 -3.13942 D87 -3.13998 0.00000 0.00008 0.00014 0.00022 -3.13976 D88 0.00032 -0.00000 0.00002 -0.00005 -0.00003 0.00029 D89 -3.06924 -0.00000 -0.00127 -0.00009 -0.00136 -3.07061 D90 0.07199 -0.00000 -0.00128 -0.00005 -0.00132 0.07067 D91 0.07435 -0.00000 -0.00143 0.00003 -0.00140 0.07294 D92 -3.06760 -0.00000 -0.00143 0.00007 -0.00137 -3.06897 D93 -3.14132 0.00000 0.00001 0.00000 0.00002 -3.14130 D94 -0.00069 -0.00000 0.00002 -0.00001 0.00001 -0.00068 D95 -0.00256 0.00000 0.00001 -0.00000 0.00001 -0.00255 D96 3.13807 -0.00000 0.00001 -0.00001 0.00000 3.13807 D97 3.13971 -0.00000 0.00001 -0.00003 -0.00003 3.13968 D98 -0.00091 -0.00000 0.00000 -0.00002 -0.00002 -0.00093 D99 -0.00203 0.00000 -0.00001 0.00003 0.00002 -0.00201 D100 3.14053 0.00000 -0.00002 0.00004 0.00003 3.14055 D101 -3.13958 0.00000 -0.00009 0.00004 -0.00005 -3.13963 D102 0.00746 0.00000 -0.00017 0.00003 -0.00014 0.00732 D103 0.00237 -0.00000 -0.00009 0.00000 -0.00008 0.00228 D104 -3.13378 -0.00000 -0.00016 -0.00001 -0.00018 -3.13395 D105 3.14043 -0.00000 0.00007 -0.00004 0.00003 3.14046 D106 0.00046 -0.00000 0.00007 -0.00005 0.00002 0.00047 D107 -0.00151 0.00000 0.00007 0.00000 0.00007 -0.00144 D108 -3.14148 0.00000 0.00006 -0.00001 0.00005 -3.14143 D109 -0.00174 0.00000 0.00005 0.00000 0.00005 -0.00169 D110 -3.14039 -0.00000 -0.00000 -0.00001 -0.00001 -3.14040 D111 3.13448 0.00000 0.00012 0.00002 0.00014 3.13462 D112 -0.00416 0.00000 0.00007 0.00000 0.00008 -0.00409 D113 0.00004 -0.00000 -0.00001 -0.00001 -0.00002 0.00002 D114 -3.14096 0.00000 -0.00002 0.00000 -0.00002 -3.14098 D115 3.13999 -0.00000 -0.00001 0.00000 -0.00000 3.13998 D116 -0.00101 0.00000 -0.00001 0.00001 -0.00000 -0.00102 D117 0.00023 -0.00000 0.00001 -0.00001 0.00000 0.00024 D118 -3.13990 -0.00000 -0.00002 -0.00001 -0.00003 -3.13993 D119 3.13889 0.00000 0.00006 0.00000 0.00007 3.13896 D120 -0.00124 -0.00000 0.00003 -0.00000 0.00003 -0.00121 D121 0.00061 0.00000 -0.00003 0.00001 -0.00002 0.00060 D122 3.14074 0.00000 0.00001 0.00001 0.00002 3.14076 D123 -3.14157 -0.00000 -0.00002 0.00000 -0.00002 -3.14158 D124 -0.00144 0.00000 0.00001 0.00001 0.00002 -0.00142 Item Value Threshold Converged? Maximum Force 0.000023 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.005268 0.000006 NO RMS Displacement 0.000817 0.000004 NO Predicted change in Energy=-3.939609D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746919 -1.564917 2.599574 2 9 0 -3.557708 -0.955374 1.729785 3 9 0 -6.923183 -0.957085 -1.513093 4 8 0 -0.782788 0.323111 -1.210162 5 7 0 -2.190697 1.985860 0.815615 6 7 0 1.565218 -1.041260 0.233570 7 7 0 -1.982984 2.729089 -0.292326 8 7 0 -3.806017 3.455078 0.811563 9 7 0 8.667190 0.761049 -1.745451 10 6 0 -1.504023 -0.181601 -0.113243 11 6 0 -0.863037 -1.542982 0.272823 12 6 0 -1.381072 0.813934 1.059799 13 6 0 -2.968582 -0.394109 -0.487144 14 6 0 -0.774812 -2.470884 -0.935436 15 6 0 0.493502 -1.361006 0.886955 16 6 0 -3.929665 -0.773173 0.442834 17 6 0 -3.407086 -0.213287 -1.796057 18 6 0 2.658423 -0.932623 1.061808 19 6 0 -5.260608 -0.969083 0.133593 20 6 0 -4.733803 -0.399356 -2.159660 21 6 0 -3.286104 2.421886 1.449982 22 6 0 2.399143 -1.180032 2.382634 23 6 0 -5.637062 -0.774456 -1.183139 24 6 0 3.955802 -0.572895 0.480457 25 6 0 -2.976735 3.597175 -0.246891 26 6 0 5.120914 -0.528160 1.253782 27 6 0 4.037192 -0.265902 -0.881720 28 6 0 6.332990 -0.184729 0.687702 29 6 0 5.244566 0.078155 -1.459520 30 6 0 6.401175 0.120918 -0.675803 31 6 0 7.651192 0.474290 -1.265743 32 1 0 -1.516257 -1.984577 1.026019 33 1 0 -0.338770 1.115786 1.145370 34 1 0 -1.705391 0.376989 1.999037 35 1 0 -0.102111 -2.047938 -1.677158 36 1 0 -1.756613 -2.607464 -1.385610 37 1 0 -0.393933 -3.444472 -0.632471 38 1 0 -1.027076 1.259146 -1.300727 39 1 0 -2.679322 0.074613 -2.539736 40 1 0 -5.971831 -1.258815 0.891355 41 1 0 -5.066687 -0.258213 -3.176902 42 1 0 -3.653407 1.968368 2.355293 43 1 0 3.073855 -1.158888 3.220906 44 1 0 -3.098774 4.356519 -1.000926 45 1 0 5.085915 -0.767855 2.306906 46 1 0 3.137561 -0.300563 -1.477525 47 1 0 7.227689 -0.153841 1.292209 48 1 0 5.298491 0.314385 -2.512350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433722 0.000000 3 F 8.724331 4.673616 0.000000 4 O 4.518711 4.240047 6.279739 0.000000 5 N 4.941671 3.369760 6.039887 2.975015 0.000000 6 N 2.557696 5.337641 8.666653 3.075550 4.858923 7 N 5.852686 4.488201 6.283607 2.841060 1.350210 8 N 7.009034 4.511859 5.881151 4.799635 2.183546 9 N 9.328454 12.824644 15.686481 9.475252 11.222875 10 C 3.786777 2.865851 5.650509 1.406466 2.456051 11 C 2.829525 3.119178 6.344930 2.384951 3.809203 12 C 3.543753 2.883934 6.361704 2.398245 1.445174 13 C 4.970268 2.361538 4.124122 2.411401 2.822506 14 C 3.953826 4.140614 6.358281 2.807481 4.993344 15 C 1.743234 4.157788 7.805805 2.977091 4.290866 16 C 5.210453 1.351959 3.580590 3.719821 3.282566 17 C 6.197115 3.606237 3.605030 2.741885 3.624457 18 C 2.533450 6.251960 9.921587 4.310529 5.664991 19 C 6.521231 2.334071 2.340059 4.850393 4.315228 20 C 7.351677 4.101236 2.349999 4.127230 4.583548 21 C 5.786314 3.399697 5.781488 4.212816 1.338827 22 C 1.710276 5.996729 10.106045 5.029146 5.791809 23 C 7.462504 3.583514 1.340272 4.976882 4.846834 24 C 3.971360 7.626267 11.066804 5.110309 6.666259 25 C 6.972457 4.997047 6.157841 4.057190 2.084013 26 C 4.692319 8.702159 12.365267 6.453633 7.744155 27 C 4.963139 8.060884 11.000282 4.866932 6.836518 28 C 6.063362 9.975256 13.459797 7.382011 8.796650 29 C 6.277321 9.419123 12.211826 6.037481 8.006167 30 C 6.748389 10.301680 13.394090 7.206646 8.917545 31 C 8.171170 11.690020 14.646584 8.435518 10.172496 32 H 2.788218 2.392085 6.061161 3.296044 4.032804 33 H 3.237221 3.872054 7.397210 2.524682 2.072535 34 H 3.185195 2.297556 6.429632 3.339620 2.055353 35 H 4.386867 4.974144 6.909696 2.510634 5.181471 36 H 4.820402 3.959676 5.425260 3.093119 5.111991 37 H 3.909014 4.667476 7.042278 3.831399 5.900324 38 H 5.131738 4.526831 6.302448 0.971617 2.522108 39 H 6.390594 4.478978 4.486508 2.329454 3.892300 40 H 6.939259 2.573525 2.603360 5.817648 4.983034 41 H 8.298986 5.180602 2.589066 4.749504 5.408085 42 H 5.648596 2.991435 5.849285 4.864134 2.123778 43 H 2.442446 6.800183 11.063103 6.058414 6.587137 44 H 7.925678 5.990293 6.566796 4.655744 3.121610 45 H 4.421295 8.664898 12.603437 6.928323 7.921867 46 H 4.892494 7.452667 10.082205 3.978642 6.235107 47 H 6.760231 10.823988 14.448602 8.405778 9.670133 48 H 7.097912 9.901528 12.328198 6.219141 8.364037 6 7 8 9 10 6 N 0.000000 7 N 5.204021 0.000000 8 N 7.028606 2.251461 0.000000 9 N 7.589654 10.927532 13.014491 0.000000 10 C 3.206171 2.955264 4.402258 10.344383 0.000000 11 C 2.479856 4.452444 5.825115 10.010355 1.553470 12 C 3.578411 2.420404 3.594109 10.432631 1.543449 13 C 4.636117 3.280812 4.147792 11.760481 1.526400 14 C 2.980963 5.377080 6.881659 10.012638 2.539403 15 C 1.295271 4.924689 6.456486 8.845443 2.526163 16 C 5.505398 4.073802 4.246099 12.877235 2.557913 17 C 5.434035 3.598174 4.518377 12.113630 2.540575 18 C 1.375819 6.065020 7.816875 6.845035 4.389845 19 C 6.826939 4.959909 4.706238 14.160074 3.846165 20 C 6.768845 4.565206 4.954353 13.457516 3.829716 21 C 6.083450 2.197301 1.321126 12.484006 3.521027 22 C 2.309364 6.452880 7.902943 7.752244 4.739300 23 C 7.345141 5.140103 5.022004 14.397416 4.310240 24 C 2.448512 6.838820 8.751001 5.378778 5.505931 25 C 6.509629 1.320295 1.352118 12.077677 4.057818 26 C 3.734578 7.966522 9.785286 4.820117 6.773377 27 C 2.820587 6.749805 8.844706 4.820533 5.594884 28 C 4.865339 8.866014 10.773253 3.501888 7.877835 29 C 4.202052 7.786351 9.923430 3.501779 6.886464 30 C 5.056095 8.788841 10.840463 2.586259 7.930961 31 C 6.448558 9.942283 12.019481 1.159570 9.250751 32 H 3.318631 4.916758 5.905831 10.905141 2.132789 33 H 3.018178 2.715355 4.195892 9.465199 2.150612 34 H 3.978089 3.295417 3.911184 11.034452 2.194151 35 H 2.728419 5.317464 7.084902 9.208459 2.809698 36 H 4.013639 5.452092 6.766242 10.960476 2.750915 37 H 3.219274 6.383857 7.831432 10.051322 3.485430 38 H 3.790241 2.022712 4.123881 9.717236 1.927005 39 H 5.191582 3.547108 4.891644 11.394973 2.708292 40 H 7.568826 5.763278 5.188247 15.011113 4.704351 41 H 7.498443 5.172425 5.593360 13.845841 4.699410 42 H 6.386988 3.221629 2.148651 13.041120 3.916106 43 H 3.348731 7.282224 8.627065 7.722451 5.747052 44 H 7.239670 2.096577 2.144272 12.325568 4.891395 45 H 4.094970 8.303851 9.956689 5.620025 7.044721 46 H 2.439004 6.066586 8.219369 5.636985 4.839392 47 H 5.828534 9.780518 11.618863 3.483757 8.844143 48 H 4.828579 7.986186 10.188444 3.483644 7.230208 11 12 13 14 15 11 C 0.000000 12 C 2.538256 0.000000 13 C 2.516104 2.524399 0.000000 14 C 1.526000 3.890829 3.053946 0.000000 15 C 1.500157 2.876503 3.848254 2.482249 0.000000 16 C 3.166341 3.065107 1.390046 3.838613 4.484105 17 C 3.538438 3.649087 1.392206 3.572993 4.871386 18 C 3.660016 4.400908 5.861095 4.259382 2.213814 19 C 4.437045 4.368959 2.443213 4.849803 5.816437 20 C 4.712503 4.803936 2.431737 4.632879 6.126284 21 C 4.793447 2.523272 3.432653 5.994665 5.377053 22 C 3.901903 4.473904 6.137244 4.769683 2.429254 23 C 5.049928 5.066282 2.783857 5.155647 6.497164 24 C 4.919897 5.544471 6.993948 5.290163 3.574057 25 C 5.582028 3.464103 3.998517 6.491833 6.157249 26 C 6.148155 6.641887 8.275792 6.582282 4.716051 27 C 5.193857 5.856034 7.018048 5.293413 4.109162 28 C 7.334833 7.787331 9.377811 7.640807 5.960113 29 C 6.552245 7.126529 8.283981 6.557833 5.490878 30 C 7.512472 8.003496 9.385797 7.634110 6.287998 31 C 8.884180 9.333022 10.683629 8.932004 7.696424 32 H 1.090415 2.801978 2.632203 2.152566 2.108865 33 H 2.846970 1.088499 3.443951 4.169423 2.625634 34 H 2.715817 1.085482 2.893327 4.193744 3.015374 35 H 2.153234 4.161369 3.516808 1.086997 2.720535 36 H 2.163794 4.222206 2.678628 1.088689 3.432379 37 H 2.157610 4.687456 3.994327 1.088453 2.727091 38 H 3.217901 2.428088 2.676680 3.756355 3.736751 39 H 3.718332 3.897269 2.125208 3.560968 4.885696 40 H 5.153941 5.039815 3.415769 5.640504 6.466142 41 H 5.587657 5.716896 3.413988 5.323559 6.974725 42 H 4.944939 2.859113 3.758954 6.230744 5.517028 43 H 4.933339 5.329989 7.130607 5.814529 3.485168 44 H 6.436231 4.443760 4.780104 7.212387 7.011322 45 H 6.334694 6.773422 8.533541 6.910949 4.843382 46 H 4.540056 5.300770 6.186646 4.506753 3.702210 47 H 8.272165 8.666105 10.353153 8.623869 6.853522 48 H 7.012234 7.591202 8.540955 6.865085 6.119651 16 17 18 19 20 16 C 0.000000 17 C 2.366262 0.000000 18 C 6.619023 6.743534 0.000000 19 C 1.380369 2.780345 7.973328 0.000000 20 C 2.749428 1.388167 8.081290 2.420975 0.000000 21 C 3.411293 4.182768 6.836726 4.138867 4.804660 22 C 6.631905 7.218611 1.368582 7.985892 8.492397 23 C 2.357752 2.379784 8.595341 1.383250 1.382089 24 C 7.888100 7.715177 1.466481 9.231440 9.083478 25 C 4.525896 4.135788 7.347570 5.119722 4.766364 26 C 9.090140 9.062419 2.502859 10.451087 10.429939 27 C 8.092131 7.500404 2.474434 9.379467 8.864610 28 C 10.282427 10.051813 3.768519 11.633303 11.429236 29 C 9.407987 8.663099 3.750587 10.676768 10.014293 30 C 10.429621 9.877684 4.258807 11.740545 11.245455 31 C 11.772495 11.092317 5.685476 13.067365 12.447909 32 H 2.762633 3.831033 4.305327 3.980931 4.797299 33 H 4.117797 4.453425 3.631271 5.440116 5.703963 34 H 2.948225 4.200826 4.651490 4.234543 5.202764 35 H 4.557364 3.781923 4.045543 5.572507 4.939960 36 H 3.380826 2.936768 5.318599 4.155748 3.786628 37 H 4.559991 4.568761 4.300796 5.513522 5.517201 38 H 3.949094 2.842158 4.895746 4.994503 4.150689 39 H 3.343325 1.079623 6.517451 3.859926 2.142428 40 H 2.146500 3.859175 8.638098 1.078883 3.402951 41 H 3.828903 2.159404 8.837354 3.391507 1.079590 42 H 3.354082 4.696170 7.065978 4.018416 5.211351 43 H 7.544253 8.250253 2.210313 8.889927 9.512461 44 H 5.393382 4.648701 8.085495 5.858558 5.160846 45 H 9.206274 9.448435 2.733154 10.574229 10.794113 46 H 7.338721 6.552975 2.660317 8.577404 7.901484 47 H 11.206764 11.074266 4.640881 12.568396 12.452027 48 H 9.750628 8.750919 4.615148 10.960970 10.063833 21 22 23 24 25 21 C 0.000000 22 C 6.794534 0.000000 23 C 4.762031 8.801126 0.000000 24 C 7.896448 2.531813 9.738132 0.000000 25 C 2.087197 7.657426 5.202409 8.122720 0.000000 26 C 8.911746 3.017827 11.033281 1.399113 9.210989 27 C 8.141972 3.764949 9.692300 1.398712 8.032531 28 C 9.995122 4.397564 12.129714 2.417570 10.091939 29 C 9.312927 4.943845 10.918478 2.418323 9.024620 30 C 10.181198 5.202189 12.082145 2.792519 10.010671 31 C 11.436465 6.605410 13.347055 4.219208 11.123997 32 H 4.767496 4.221144 4.829679 5.677492 5.908405 33 H 3.238127 3.781239 6.088257 4.662306 3.880018 34 H 2.642295 4.406661 5.187496 5.937800 4.126755 35 H 6.316340 4.846797 5.701008 4.826771 6.494338 36 H 5.972796 5.788569 4.296370 6.344554 6.425178 37 H 6.864067 4.692528 5.909536 5.329612 7.510281 38 H 3.744539 5.590681 5.039974 5.599827 3.221509 39 H 4.668589 7.182942 3.362960 7.318859 4.213553 40 H 4.590507 8.503136 2.156433 9.959780 5.817804 41 H 5.635731 9.353973 2.137037 9.740668 5.274171 42 H 1.077116 6.822501 4.896783 8.238512 3.143606 43 H 7.510473 1.076282 9.768494 2.937904 8.441291 44 H 3.128075 8.504644 5.727392 8.732735 1.077064 45 H 8.999970 2.719259 11.276644 2.156637 9.517441 46 H 7.566075 4.027350 8.792340 2.139480 7.354688 47 H 10.825854 5.055389 13.115424 3.397027 10.980402 48 H 9.686945 5.882207 11.069720 3.398083 9.186315 26 27 28 29 30 26 C 0.000000 27 C 2.409066 0.000000 28 C 1.381129 2.782151 0.000000 29 C 2.782968 1.382020 2.421639 0.000000 30 C 2.404926 2.404256 1.399006 1.397778 0.000000 31 C 3.708803 3.708955 2.447021 2.446696 1.426689 32 H 6.798901 6.118342 8.060061 7.492762 8.367499 33 H 5.702847 5.016692 6.812721 6.247861 7.052184 34 H 6.926264 6.456728 8.163987 7.768708 8.540302 35 H 6.179006 4.576266 7.104550 5.758002 6.928158 36 H 7.654428 6.269370 8.695398 7.498968 8.631188 37 H 6.517389 5.458966 7.590802 6.699670 7.673811 38 H 6.893312 5.305483 7.759458 6.383843 7.540889 39 H 8.694699 6.926509 9.576292 7.997179 9.269941 40 H 11.122688 10.213237 12.353289 11.537836 12.547945 41 H 11.112652 9.388745 12.037159 10.458704 11.743555 42 H 9.188834 8.638028 10.351077 9.864057 10.662796 43 H 2.908238 4.307782 4.241234 5.305530 5.281411 44 H 9.823801 8.503117 10.603422 9.387546 10.406491 45 H 1.080625 3.393982 2.125336 3.863530 3.378814 46 H 3.383123 1.079593 3.861656 2.140846 3.386972 47 H 2.140116 3.862356 1.080218 3.399796 2.152136 48 H 3.863310 2.141625 3.399946 1.080353 2.150871 31 32 33 34 35 31 C 0.000000 32 H 9.764236 0.000000 33 H 8.370452 3.318579 0.000000 34 H 9.910293 2.561158 1.772631 0.000000 35 H 8.163614 3.051391 4.246390 4.686704 0.000000 36 H 9.900423 2.502342 4.720035 4.512806 1.770719 37 H 8.971163 2.478203 4.894866 4.821651 1.768287 38 H 8.713757 4.021788 2.545134 3.482349 3.454572 39 H 10.416444 4.278737 4.488010 4.651928 3.448374 40 H 13.901204 4.516304 6.118385 4.701630 6.455508 41 H 12.881519 5.766318 6.551573 6.204204 5.486289 42 H 11.964034 4.686166 3.630100 2.540506 6.708434 43 H 6.614325 5.154456 4.596521 5.166534 5.904930 44 H 11.432567 6.842687 4.767239 5.174743 7.103123 45 H 4.570273 6.834454 5.858709 6.894004 6.665358 46 H 4.584551 5.546319 4.579356 5.999979 3.686279 47 H 2.667775 8.937508 7.673645 8.976709 8.132080 48 H 2.667358 8.015364 6.767560 8.331320 5.953538 36 37 38 39 40 36 H 0.000000 37 H 1.767681 0.000000 38 H 3.935746 4.792855 0.000000 39 H 3.062178 4.609189 2.380793 0.000000 40 H 4.977096 6.181592 5.966234 4.938728 0.000000 41 H 4.436699 6.201693 4.705408 2.493244 4.286165 42 H 6.207288 6.989259 4.557092 5.338208 4.234728 43 H 6.830211 5.665506 6.565797 8.234413 9.341372 44 H 7.102566 8.264828 3.738386 4.569310 6.585375 45 H 7.989933 6.770004 7.381897 9.192312 11.158789 46 H 5.411394 4.803096 4.450635 5.924962 9.461018 47 H 9.690649 8.521841 8.767041 10.624729 13.251754 48 H 7.718888 7.075778 6.509485 7.981462 11.877724 41 42 43 44 45 41 H 0.000000 42 H 6.128639 0.000000 43 H 10.392862 7.468940 0.000000 44 H 5.468392 4.156332 9.292198 0.000000 45 H 11.550204 9.157783 2.244257 10.207355 0.000000 46 H 8.378506 8.121317 4.776613 7.797912 4.282098 47 H 13.081878 11.136973 4.688745 11.499464 2.448228 48 H 10.402231 10.323084 6.323746 9.441255 4.943851 46 47 48 46 H 0.000000 47 H 4.941872 0.000000 48 H 2.473589 4.291353 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900506 0.0620313 0.0603195 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3717037581 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3318885578 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125083.chk" B after Tr= 0.000010 -0.000083 0.000033 Rot= 1.000000 -0.000037 -0.000002 0.000005 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2600. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3311 1614. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2600. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3100 590. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55927187 A.U. after 7 cycles NFock= 7 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 -0.000005143 0.000011808 0.000000354 2 9 0.000001211 -0.000001770 -0.000005623 3 9 0.000008947 0.000000669 0.000004969 4 8 0.000006734 -0.000002533 0.000001556 5 7 0.000018343 -0.000005052 -0.000000288 6 7 0.000000308 0.000005270 -0.000001769 7 7 0.000006251 -0.000000023 0.000001011 8 7 -0.000006764 -0.000012578 0.000002132 9 7 0.000003573 0.000010936 -0.000006976 10 6 0.000005696 0.000007411 -0.000005791 11 6 -0.000002309 -0.000003024 0.000004934 12 6 -0.000010463 0.000003776 0.000000620 13 6 -0.000006056 -0.000000727 0.000001465 14 6 -0.000000233 -0.000005798 -0.000013716 15 6 -0.000000629 -0.000009922 0.000001767 16 6 -0.000012720 -0.000008391 0.000007868 17 6 -0.000002785 0.000001295 -0.000005070 18 6 -0.000013898 -0.000000859 -0.000000264 19 6 0.000021748 0.000000557 0.000012547 20 6 -0.000002413 0.000000776 0.000002554 21 6 -0.000012925 0.000002861 0.000010323 22 6 0.000010868 -0.000010121 -0.000002145 23 6 -0.000014419 0.000000794 -0.000020809 24 6 0.000010455 0.000001409 0.000008809 25 6 -0.000002701 0.000003063 0.000013129 26 6 0.000003065 -0.000001529 0.000004210 27 6 0.000002209 0.000007444 -0.000023761 28 6 0.000002520 -0.000000640 0.000011349 29 6 -0.000007605 0.000002273 -0.000000929 30 6 -0.000000350 0.000008834 -0.000013468 31 6 -0.000009155 -0.000008491 0.000015718 32 1 -0.000000654 -0.000001727 -0.000005449 33 1 -0.000001504 -0.000000579 0.000004284 34 1 0.000002511 -0.000005113 -0.000003807 35 1 0.000001324 0.000001887 -0.000002811 36 1 0.000003689 0.000002223 -0.000000911 37 1 -0.000000554 0.000003446 -0.000003479 38 1 -0.000003503 -0.000000055 0.000003779 39 1 -0.000000827 0.000003004 0.000002895 40 1 -0.000003358 -0.000003356 -0.000001450 41 1 -0.000000304 0.000003079 -0.000001821 42 1 0.000003382 -0.000001650 0.000004174 43 1 0.000003626 -0.000005549 -0.000002239 44 1 0.000001322 -0.000001661 0.000004711 45 1 -0.000000199 -0.000000869 -0.000003071 46 1 0.000004817 0.000003623 0.000002285 47 1 0.000000069 0.000000268 0.000000318 48 1 -0.000001196 0.000005310 -0.000002114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023761 RMS 0.000006705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017347 RMS 0.000003730 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= -2.26D-08 DEPred=-3.94D-08 R= 5.73D-01 Trust test= 5.73D-01 RLast= 3.14D-03 DXMaxT set to 5.05D-01 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00059 0.00251 0.00432 0.00575 0.00720 Eigenvalues --- 0.00988 0.01098 0.01345 0.01446 0.01590 Eigenvalues --- 0.01758 0.01851 0.01886 0.02107 0.02117 Eigenvalues --- 0.02178 0.02187 0.02201 0.02207 0.02225 Eigenvalues --- 0.02228 0.02239 0.02255 0.02256 0.02261 Eigenvalues --- 0.02285 0.02292 0.02315 0.02320 0.02332 Eigenvalues --- 0.02421 0.02446 0.02535 0.02549 0.03035 Eigenvalues --- 0.03333 0.03986 0.04946 0.05068 0.05406 Eigenvalues --- 0.05555 0.05672 0.05746 0.05900 0.06195 Eigenvalues --- 0.06947 0.07630 0.08203 0.09265 0.12869 Eigenvalues --- 0.15344 0.15481 0.15973 0.15993 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16005 0.16009 Eigenvalues --- 0.16027 0.16061 0.16111 0.16594 0.16937 Eigenvalues --- 0.17981 0.18919 0.19658 0.21860 0.22144 Eigenvalues --- 0.22475 0.22787 0.23018 0.23438 0.23951 Eigenvalues --- 0.24271 0.24611 0.24735 0.24958 0.25001 Eigenvalues --- 0.25062 0.25315 0.25681 0.26140 0.27155 Eigenvalues --- 0.28154 0.28334 0.29252 0.29860 0.30454 Eigenvalues --- 0.31803 0.32569 0.33300 0.34493 0.34928 Eigenvalues --- 0.34972 0.35053 0.35166 0.35294 0.35868 Eigenvalues --- 0.35933 0.35939 0.35973 0.36028 0.36054 Eigenvalues --- 0.36141 0.36290 0.36357 0.36491 0.36605 Eigenvalues --- 0.37768 0.41082 0.41644 0.42177 0.42900 Eigenvalues --- 0.43487 0.45140 0.45584 0.46105 0.47086 Eigenvalues --- 0.47141 0.47383 0.48012 0.48097 0.48364 Eigenvalues --- 0.48921 0.49382 0.50457 0.52317 0.52874 Eigenvalues --- 0.53514 0.54357 0.56096 0.57510 0.61545 Eigenvalues --- 0.65512 0.65932 1.28953 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-2.51001745D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.06527 0.23362 -0.40680 0.10790 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00023943 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29423 0.00000 -0.00004 0.00002 -0.00002 3.29421 R2 3.23195 0.00001 0.00002 0.00000 0.00002 3.23197 R3 2.55483 -0.00000 -0.00001 -0.00001 -0.00001 2.55482 R4 2.53275 -0.00001 0.00000 -0.00001 -0.00001 2.53274 R5 2.65784 -0.00000 0.00001 -0.00001 0.00001 2.65784 R6 1.83609 -0.00000 0.00000 -0.00000 0.00000 1.83609 R7 2.55153 -0.00000 0.00002 -0.00001 0.00001 2.55153 R8 2.73098 -0.00001 -0.00001 -0.00001 -0.00002 2.73097 R9 2.53002 0.00001 -0.00000 0.00001 0.00001 2.53003 R10 2.44771 0.00000 -0.00000 0.00001 0.00001 2.44771 R11 2.59992 -0.00000 -0.00002 0.00001 -0.00001 2.59991 R12 2.49500 0.00000 0.00001 0.00000 0.00001 2.49500 R13 2.49657 -0.00001 -0.00000 -0.00000 -0.00000 2.49656 R14 2.55513 0.00000 -0.00002 0.00001 -0.00001 2.55513 R15 2.19127 0.00001 -0.00001 0.00001 0.00000 2.19127 R16 2.93563 0.00000 -0.00001 0.00001 -0.00000 2.93563 R17 2.91670 0.00000 0.00000 0.00002 0.00002 2.91672 R18 2.88448 0.00001 0.00000 0.00003 0.00003 2.88451 R19 2.88372 0.00001 0.00002 0.00001 0.00003 2.88375 R20 2.83489 0.00000 0.00000 0.00001 0.00001 2.83490 R21 2.06059 -0.00000 0.00001 -0.00001 -0.00000 2.06059 R22 2.05697 -0.00000 -0.00000 -0.00000 -0.00000 2.05696 R23 2.05126 -0.00000 0.00000 -0.00001 -0.00001 2.05126 R24 2.62681 0.00000 0.00002 -0.00000 0.00002 2.62682 R25 2.63089 0.00001 -0.00002 0.00002 -0.00000 2.63088 R26 2.05413 0.00000 -0.00000 0.00000 -0.00000 2.05412 R27 2.05732 -0.00000 0.00000 -0.00001 -0.00001 2.05732 R28 2.05688 -0.00000 -0.00000 -0.00001 -0.00001 2.05687 R29 2.60852 -0.00001 -0.00001 -0.00002 -0.00002 2.60850 R30 2.62326 0.00000 0.00001 -0.00000 0.00001 2.62327 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58624 -0.00000 0.00001 -0.00001 0.00000 2.58625 R33 2.77125 0.00001 0.00001 0.00002 0.00003 2.77127 R34 2.61396 0.00001 0.00001 0.00002 0.00003 2.61399 R35 2.03879 0.00000 -0.00000 0.00000 0.00000 2.03880 R36 2.61177 -0.00000 -0.00002 0.00000 -0.00001 2.61176 R37 2.04013 0.00000 -0.00000 0.00000 0.00000 2.04013 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 0.00000 -0.00000 0.00000 0.00000 2.03388 R40 2.64394 0.00000 -0.00000 0.00000 0.00000 2.64394 R41 2.64318 0.00002 -0.00000 0.00003 0.00003 2.64321 R42 2.03536 -0.00000 0.00000 -0.00000 0.00000 2.03536 R43 2.60996 -0.00000 -0.00001 -0.00000 -0.00001 2.60995 R44 2.04208 -0.00000 0.00001 -0.00001 -0.00000 2.04208 R45 2.61164 -0.00001 -0.00000 -0.00001 -0.00001 2.61163 R46 2.04013 -0.00001 0.00000 -0.00001 -0.00001 2.04012 R47 2.64374 0.00001 0.00000 0.00002 0.00002 2.64375 R48 2.04132 0.00000 0.00000 -0.00000 0.00000 2.04132 R49 2.64142 0.00000 -0.00001 0.00001 0.00000 2.64142 R50 2.04157 0.00000 0.00000 0.00000 0.00001 2.04158 R51 2.69605 -0.00001 0.00001 -0.00002 -0.00001 2.69604 A1 1.56029 0.00000 0.00001 0.00000 0.00001 1.56030 A2 1.86447 -0.00001 0.00001 -0.00002 -0.00002 1.86446 A3 2.09306 0.00000 0.00002 -0.00000 0.00001 2.09307 A4 1.91283 0.00000 -0.00001 0.00001 0.00000 1.91283 A5 2.26843 -0.00000 -0.00003 -0.00001 -0.00004 2.26840 A6 1.95332 -0.00000 -0.00000 0.00000 0.00000 1.95333 A7 1.79045 -0.00000 0.00001 -0.00001 -0.00000 1.79045 A8 1.79170 -0.00000 0.00002 -0.00001 0.00001 1.79171 A9 1.87204 -0.00000 0.00001 -0.00001 -0.00000 1.87204 A10 1.89698 0.00000 -0.00000 0.00003 0.00003 1.89701 A11 1.92937 0.00000 -0.00002 0.00005 0.00003 1.92940 A12 1.92144 -0.00000 0.00000 -0.00002 -0.00002 1.92142 A13 1.91216 -0.00000 0.00003 -0.00004 -0.00001 1.91215 A14 1.93093 -0.00000 -0.00002 -0.00001 -0.00002 1.93091 A15 1.93902 0.00000 -0.00001 0.00001 -0.00000 1.93902 A16 1.94824 -0.00000 0.00000 -0.00001 -0.00001 1.94823 A17 1.85395 -0.00000 0.00003 -0.00003 0.00001 1.85396 A18 1.92370 0.00000 0.00001 -0.00000 0.00001 1.92370 A19 1.91272 -0.00000 -0.00001 -0.00001 -0.00001 1.91270 A20 1.88395 0.00000 -0.00003 0.00004 0.00001 1.88395 A21 1.92838 0.00000 0.00000 0.00003 0.00003 1.92840 A22 1.90166 -0.00000 0.00001 -0.00000 0.00001 1.90166 A23 1.88099 0.00000 -0.00000 0.00000 0.00000 1.88099 A24 1.89114 0.00000 -0.00000 0.00004 0.00003 1.89117 A25 1.95431 -0.00001 -0.00002 -0.00003 -0.00006 1.95425 A26 1.90679 -0.00000 0.00002 -0.00003 -0.00001 1.90678 A27 2.13824 -0.00001 0.00000 -0.00002 -0.00001 2.13822 A28 2.11114 0.00001 -0.00001 0.00002 0.00001 2.11115 A29 2.03381 0.00000 0.00001 -0.00000 0.00001 2.03382 A30 1.91714 0.00000 -0.00002 0.00002 0.00000 1.91714 A31 1.93002 -0.00000 -0.00001 -0.00000 -0.00001 1.93001 A32 1.92169 -0.00000 0.00002 -0.00002 -0.00001 1.92168 A33 1.90155 0.00000 -0.00000 0.00001 0.00001 1.90156 A34 1.89801 0.00000 0.00001 -0.00000 0.00001 1.89802 A35 1.89489 0.00000 0.00000 0.00000 0.00000 1.89490 A36 1.98687 -0.00000 0.00001 -0.00001 -0.00000 1.98687 A37 2.11701 0.00001 -0.00002 0.00003 0.00001 2.11702 A38 2.17929 -0.00000 0.00001 -0.00002 -0.00001 2.17928 A39 2.07531 -0.00000 0.00001 -0.00001 0.00000 2.07532 A40 2.04812 0.00000 0.00001 0.00001 0.00002 2.04813 A41 2.15972 -0.00000 -0.00002 -0.00000 -0.00002 2.15971 A42 2.12925 0.00000 0.00000 0.00000 0.00001 2.12926 A43 2.06002 -0.00000 -0.00001 -0.00000 -0.00001 2.06000 A44 2.09390 0.00000 0.00001 -0.00000 0.00000 2.09390 A45 2.00004 0.00000 0.00001 0.00000 0.00001 2.00005 A46 2.07565 0.00001 -0.00002 0.00004 0.00002 2.07567 A47 2.20749 -0.00001 0.00001 -0.00004 -0.00003 2.20746 A48 2.04395 0.00000 0.00001 0.00001 0.00002 2.04396 A49 2.11342 0.00000 -0.00000 0.00001 0.00001 2.11343 A50 2.12582 -0.00000 -0.00001 -0.00002 -0.00003 2.12579 A51 2.06681 -0.00000 -0.00001 -0.00000 -0.00001 2.06680 A52 2.12230 0.00000 0.00001 -0.00001 0.00000 2.12231 A53 2.09407 0.00000 -0.00000 0.00001 0.00001 2.09408 A54 1.92593 -0.00000 -0.00001 -0.00000 -0.00001 1.92592 A55 2.14138 -0.00000 0.00003 -0.00002 0.00001 2.14140 A56 2.21585 0.00000 -0.00003 0.00002 -0.00001 2.21585 A57 1.92423 -0.00000 -0.00002 0.00000 -0.00002 1.92421 A58 2.10742 0.00000 0.00002 0.00000 0.00003 2.10745 A59 2.25153 -0.00000 -0.00000 -0.00000 -0.00001 2.25152 A60 2.06727 -0.00000 -0.00001 -0.00001 -0.00002 2.06725 A61 2.08309 0.00000 0.00001 0.00001 0.00002 2.08311 A62 2.13282 -0.00000 0.00000 -0.00001 -0.00000 2.13282 A63 2.12404 -0.00001 0.00001 -0.00003 -0.00002 2.12402 A64 2.08448 0.00000 -0.00002 0.00003 0.00001 2.08449 A65 2.07466 0.00000 0.00000 0.00001 0.00001 2.07467 A66 2.00366 0.00000 -0.00001 0.00001 -0.00000 2.00366 A67 2.12320 -0.00001 0.00000 -0.00002 -0.00002 2.12318 A68 2.15632 0.00000 0.00001 0.00001 0.00002 2.15634 A69 2.10857 -0.00000 -0.00000 -0.00000 -0.00000 2.10857 A70 2.09971 0.00000 -0.00000 -0.00000 -0.00000 2.09971 A71 2.07489 0.00000 0.00000 0.00001 0.00001 2.07490 A72 2.10905 -0.00000 -0.00001 0.00000 -0.00001 2.10904 A73 2.07365 0.00000 -0.00001 0.00001 0.00000 2.07365 A74 2.10048 0.00000 0.00002 -0.00001 0.00001 2.10049 A75 2.09043 -0.00000 0.00001 -0.00001 -0.00001 2.09043 A76 2.09974 0.00000 0.00001 -0.00000 0.00001 2.09974 A77 2.09301 0.00000 -0.00001 0.00002 0.00000 2.09301 A78 2.08990 -0.00000 0.00002 -0.00002 -0.00000 2.08989 A79 2.10073 0.00000 -0.00000 0.00000 -0.00000 2.10073 A80 2.09256 0.00000 -0.00001 0.00001 0.00000 2.09256 A81 2.09376 0.00001 -0.00001 0.00003 0.00001 2.09377 A82 2.09419 -0.00001 0.00001 -0.00001 -0.00000 2.09419 A83 2.09523 -0.00000 0.00000 -0.00001 -0.00001 2.09522 A84 3.14171 0.00001 -0.00001 0.00008 0.00007 3.14178 A85 3.14211 -0.00001 -0.00024 0.00032 0.00008 3.14219 D1 0.00582 -0.00001 -0.00001 -0.00023 -0.00024 0.00557 D2 -3.13049 -0.00001 -0.00000 -0.00012 -0.00012 -3.13061 D3 -0.00512 0.00001 0.00002 0.00023 0.00024 -0.00487 D4 3.13787 0.00000 -0.00001 0.00012 0.00011 3.13798 D5 -2.88986 0.00000 0.00004 -0.00008 -0.00005 -2.88991 D6 -0.81290 -0.00000 0.00004 -0.00010 -0.00006 -0.81296 D7 1.30951 -0.00000 0.00001 -0.00006 -0.00005 1.30946 D8 3.02715 -0.00000 -0.00015 -0.00001 -0.00016 3.02699 D9 0.01443 -0.00000 -0.00003 0.00003 0.00000 0.01443 D10 -1.01125 -0.00000 0.00007 -0.00007 -0.00000 -1.01126 D11 1.06450 0.00000 0.00007 -0.00001 0.00006 1.06456 D12 3.13161 0.00000 0.00010 -0.00004 0.00005 3.13166 D13 1.97169 -0.00000 -0.00008 -0.00012 -0.00019 1.97150 D14 -2.23573 -0.00000 -0.00008 -0.00006 -0.00014 -2.23587 D15 -0.16863 -0.00000 -0.00005 -0.00009 -0.00014 -0.16877 D16 -0.02082 0.00000 0.00003 0.00002 0.00005 -0.02077 D17 3.12719 0.00000 0.00002 0.00003 0.00005 3.12724 D18 -3.01656 0.00001 0.00017 0.00006 0.00023 -3.01633 D19 0.13146 0.00000 0.00016 0.00007 0.00023 0.13168 D20 -0.00474 0.00001 -0.00000 0.00017 0.00017 -0.00457 D21 3.13134 0.00000 -0.00001 0.00005 0.00004 3.13139 D22 0.00066 0.00000 0.00001 0.00001 0.00003 0.00068 D23 -3.13921 -0.00000 -0.00000 -0.00004 -0.00004 -3.13925 D24 -0.00379 -0.00000 0.00002 -0.00007 -0.00005 -0.00384 D25 3.13250 0.00000 -0.00000 0.00002 0.00002 3.13251 D26 0.01708 -0.00000 -0.00002 -0.00006 -0.00008 0.01700 D27 -3.13128 -0.00000 -0.00001 -0.00007 -0.00008 -3.13135 D28 -0.00815 0.00000 0.00000 0.00008 0.00008 -0.00806 D29 3.13886 0.00000 0.00002 -0.00001 0.00001 3.13888 D30 -0.92562 -0.00000 0.00009 -0.00001 0.00008 -0.92553 D31 1.22929 -0.00000 0.00010 -0.00001 0.00009 1.22938 D32 -3.00456 -0.00000 0.00009 0.00001 0.00010 -3.00446 D33 -2.98676 -0.00000 0.00010 -0.00003 0.00006 -2.98669 D34 -0.83184 -0.00000 0.00010 -0.00004 0.00007 -0.83178 D35 1.21749 -0.00000 0.00009 -0.00001 0.00008 1.21757 D36 1.16921 0.00000 0.00009 0.00002 0.00011 1.16932 D37 -2.95907 0.00000 0.00010 0.00001 0.00012 -2.95895 D38 -0.90973 0.00000 0.00009 0.00004 0.00013 -0.90960 D39 1.28795 0.00000 -0.00006 0.00001 -0.00005 1.28790 D40 -0.79418 0.00000 -0.00007 -0.00003 -0.00010 -0.79428 D41 -2.89836 0.00000 -0.00008 0.00000 -0.00007 -2.89844 D42 -2.94954 0.00000 -0.00006 0.00000 -0.00006 -2.94959 D43 1.25152 -0.00000 -0.00007 -0.00003 -0.00010 1.25142 D44 -0.85267 0.00000 -0.00007 -0.00000 -0.00007 -0.85274 D45 -0.83350 -0.00000 -0.00003 -0.00007 -0.00010 -0.83360 D46 -2.91563 -0.00000 -0.00004 -0.00010 -0.00014 -2.91577 D47 1.26337 -0.00000 -0.00004 -0.00007 -0.00011 1.26325 D48 -3.03995 -0.00000 0.00004 -0.00017 -0.00014 -3.04009 D49 0.10129 -0.00000 0.00001 -0.00015 -0.00014 0.10115 D50 1.18381 -0.00000 0.00002 -0.00016 -0.00014 1.18367 D51 -1.95813 -0.00000 -0.00001 -0.00014 -0.00015 -1.95828 D52 -0.93771 0.00000 0.00001 -0.00010 -0.00009 -0.93781 D53 2.20353 0.00000 -0.00002 -0.00008 -0.00010 2.20343 D54 1.12624 -0.00000 0.00001 0.00006 0.00008 1.12632 D55 -0.97315 -0.00000 0.00003 0.00004 0.00007 -0.97308 D56 -3.06719 -0.00000 0.00002 0.00006 0.00008 -3.06711 D57 -1.04265 0.00000 0.00001 0.00007 0.00008 -1.04257 D58 3.14114 0.00000 0.00003 0.00005 0.00008 3.14122 D59 1.04710 0.00000 0.00002 0.00007 0.00009 1.04719 D60 -3.11358 -0.00000 0.00004 0.00003 0.00007 -3.11351 D61 1.07021 -0.00000 0.00006 0.00001 0.00007 1.07028 D62 -1.02383 -0.00000 0.00005 0.00003 0.00008 -1.02375 D63 1.84514 -0.00000 0.00001 -0.00030 -0.00028 1.84486 D64 -1.29056 -0.00000 0.00002 -0.00017 -0.00015 -1.29071 D65 -2.27448 -0.00000 0.00001 -0.00030 -0.00029 -2.27476 D66 0.87301 0.00000 0.00002 -0.00017 -0.00015 0.87286 D67 -0.18602 -0.00000 -0.00001 -0.00028 -0.00029 -0.18631 D68 2.96147 0.00000 -0.00000 -0.00016 -0.00016 2.96131 D69 0.00555 0.00000 -0.00002 0.00003 0.00000 0.00556 D70 3.13871 -0.00000 -0.00003 0.00001 -0.00002 3.13869 D71 -3.13571 0.00000 0.00001 0.00001 0.00001 -3.13570 D72 -0.00255 -0.00000 0.00000 -0.00001 -0.00001 -0.00256 D73 -3.14048 -0.00000 0.00002 -0.00001 0.00001 -3.14048 D74 0.00759 -0.00000 0.00003 -0.00003 -0.00000 0.00759 D75 0.00078 0.00000 -0.00001 0.00001 0.00000 0.00078 D76 -3.13433 -0.00000 -0.00000 -0.00000 -0.00001 -3.13434 D77 3.13579 -0.00000 -0.00000 -0.00001 -0.00001 3.13578 D78 -0.00299 -0.00000 -0.00000 -0.00001 -0.00001 -0.00300 D79 0.00251 0.00000 0.00000 0.00001 0.00001 0.00252 D80 -3.13627 0.00000 0.00000 0.00001 0.00001 -3.13626 D81 0.00087 0.00000 0.00001 -0.00001 0.00000 0.00087 D82 -3.14061 -0.00000 -0.00001 0.00000 -0.00001 -3.14062 D83 3.13586 0.00000 0.00001 0.00000 0.00001 3.13587 D84 -0.00563 0.00000 -0.00002 0.00002 0.00000 -0.00562 D85 0.00371 -0.00001 -0.00002 -0.00019 -0.00021 0.00350 D86 -3.13942 -0.00000 0.00000 -0.00007 -0.00006 -3.13948 D87 -3.13976 -0.00000 -0.00000 -0.00014 -0.00014 -3.13990 D88 0.00029 -0.00000 0.00003 -0.00002 0.00001 0.00030 D89 -3.07061 0.00000 -0.00012 -0.00001 -0.00014 -3.07074 D90 0.07067 0.00000 -0.00012 -0.00000 -0.00012 0.07055 D91 0.07294 -0.00000 -0.00015 -0.00007 -0.00021 0.07273 D92 -3.06897 -0.00000 -0.00014 -0.00006 -0.00020 -3.06917 D93 -3.14130 -0.00000 0.00001 -0.00000 0.00000 -3.14130 D94 -0.00068 -0.00000 0.00000 -0.00001 -0.00001 -0.00069 D95 -0.00255 0.00000 0.00000 -0.00000 0.00000 -0.00255 D96 3.13807 -0.00000 0.00000 -0.00001 -0.00001 3.13807 D97 3.13968 -0.00000 -0.00001 0.00001 -0.00001 3.13968 D98 -0.00093 0.00000 -0.00001 0.00001 -0.00000 -0.00093 D99 -0.00201 -0.00000 0.00001 -0.00001 0.00000 -0.00201 D100 3.14055 0.00000 0.00002 -0.00000 0.00001 3.14056 D101 -3.13963 0.00000 -0.00000 0.00000 0.00000 -3.13962 D102 0.00732 -0.00000 -0.00001 -0.00001 -0.00002 0.00730 D103 0.00228 -0.00000 -0.00000 -0.00001 -0.00001 0.00227 D104 -3.13395 -0.00000 -0.00001 -0.00002 -0.00004 -3.13399 D105 3.14046 -0.00000 0.00000 0.00000 0.00000 3.14046 D106 0.00047 0.00000 -0.00001 0.00001 0.00000 0.00048 D107 -0.00144 0.00000 0.00000 0.00001 0.00002 -0.00142 D108 -3.14143 0.00000 -0.00001 0.00002 0.00002 -3.14141 D109 -0.00169 -0.00000 -0.00000 0.00001 0.00000 -0.00169 D110 -3.14040 -0.00000 -0.00000 -0.00000 -0.00001 -3.14041 D111 3.13462 0.00000 0.00001 0.00002 0.00002 3.13465 D112 -0.00409 0.00000 0.00001 0.00001 0.00001 -0.00407 D113 0.00002 -0.00000 0.00000 -0.00001 -0.00001 0.00001 D114 -3.14098 -0.00000 -0.00000 -0.00000 -0.00000 -3.14098 D115 3.13998 -0.00000 0.00001 -0.00002 -0.00001 3.13997 D116 -0.00102 -0.00000 0.00001 -0.00001 -0.00000 -0.00102 D117 0.00024 0.00000 0.00001 -0.00000 0.00000 0.00024 D118 -3.13993 0.00000 0.00001 -0.00002 -0.00001 -3.13994 D119 3.13896 0.00000 0.00001 0.00001 0.00001 3.13897 D120 -0.00121 0.00000 0.00001 -0.00001 0.00000 -0.00121 D121 0.00060 -0.00000 -0.00001 0.00001 -0.00000 0.00060 D122 3.14076 -0.00000 -0.00001 0.00002 0.00001 3.14077 D123 -3.14158 -0.00000 -0.00000 -0.00001 -0.00001 -3.14159 D124 -0.00142 -0.00000 -0.00001 0.00001 0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000017 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.001005 0.000006 NO RMS Displacement 0.000239 0.000004 NO Predicted change in Energy=-1.218487D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746815 -1.564427 2.599523 2 9 0 -3.557517 -0.955711 1.729763 3 9 0 -6.923315 -0.957184 -1.512766 4 8 0 -0.782884 0.323218 -1.210290 5 7 0 -2.190699 1.985907 0.815645 6 7 0 1.565253 -1.041167 0.233489 7 7 0 -1.982992 2.729216 -0.292248 8 7 0 -3.806224 3.454894 0.811511 9 7 0 8.667427 0.760622 -1.745330 10 6 0 -1.504059 -0.181536 -0.113346 11 6 0 -0.863007 -1.542897 0.272669 12 6 0 -1.381102 0.813956 1.059747 13 6 0 -2.968651 -0.394100 -0.487150 14 6 0 -0.774690 -2.470738 -0.935648 15 6 0 0.493507 -1.360862 0.886858 16 6 0 -3.929616 -0.773365 0.442881 17 6 0 -3.407296 -0.213119 -1.795992 18 6 0 2.658430 -0.932506 1.061751 19 6 0 -5.260563 -0.969307 0.133733 20 6 0 -4.734041 -0.399222 -2.159501 21 6 0 -3.286209 2.421773 1.449958 22 6 0 2.399128 -1.179873 2.382581 23 6 0 -5.637172 -0.774519 -1.182946 24 6 0 3.955868 -0.572875 0.480437 25 6 0 -2.976851 3.597185 -0.246840 26 6 0 5.120896 -0.527981 1.253881 27 6 0 4.037386 -0.266131 -0.881803 28 6 0 6.333024 -0.184652 0.687863 29 6 0 5.244815 0.077818 -1.459537 30 6 0 6.401340 0.120734 -0.675704 31 6 0 7.651405 0.474005 -1.265583 32 1 0 -1.516227 -1.984582 1.025810 33 1 0 -0.338800 1.115782 1.145388 34 1 0 -1.705458 0.376927 1.998928 35 1 0 -0.101932 -2.047751 -1.677294 36 1 0 -1.756460 -2.607282 -1.385895 37 1 0 -0.393843 -3.444340 -0.632701 38 1 0 -1.027252 1.259235 -1.300844 39 1 0 -2.679619 0.074946 -2.539690 40 1 0 -5.971712 -1.259190 0.891512 41 1 0 -5.067032 -0.257946 -3.176691 42 1 0 -3.653508 1.968207 2.355246 43 1 0 3.073842 -1.158751 3.220853 44 1 0 -3.098915 4.356536 -1.000866 45 1 0 5.085778 -0.767452 2.307052 46 1 0 3.137817 -0.300903 -1.477682 47 1 0 7.227663 -0.153631 1.292455 48 1 0 5.298849 0.313853 -2.512409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433316 0.000000 3 F 8.724137 4.673607 0.000000 4 O 4.518612 4.240066 6.279794 0.000000 5 N 4.941263 3.370003 6.039945 2.975045 0.000000 6 N 2.557686 5.337500 8.666732 3.075677 4.858936 7 N 5.852312 4.488468 6.283789 2.841106 1.350214 8 N 7.008618 4.512037 5.880898 4.799547 2.183543 9 N 9.328434 12.824637 15.686815 9.475546 11.223138 10 C 3.786618 2.865849 5.650518 1.406469 2.456076 11 C 2.829530 3.119022 6.344933 2.384947 3.809206 12 C 3.543395 2.883995 6.361673 2.398281 1.445165 13 C 4.970101 2.361541 4.124115 2.411442 2.822573 14 C 3.953962 4.140513 6.358420 2.807434 4.993375 15 C 1.743223 4.157575 7.805793 2.977134 4.290792 16 C 5.210172 1.351952 3.580584 3.719864 3.282738 17 C 6.197033 3.606239 3.605030 2.741942 3.624427 18 C 2.533444 6.251782 9.921623 4.310645 5.664959 19 C 6.520957 2.334066 2.340054 4.850426 4.315363 20 C 7.351584 4.101251 2.350002 4.127295 4.583549 21 C 5.785895 3.399897 5.781318 4.212777 1.338833 22 C 1.710287 5.996502 10.106002 5.029235 5.791715 23 C 7.462326 3.583528 1.340266 4.976935 4.846905 24 C 3.971363 7.626161 11.066941 5.110510 6.666336 25 C 6.972066 4.997299 6.157875 4.057164 2.084017 26 C 4.692287 8.701969 12.365338 6.453782 7.744102 27 C 4.963170 8.060915 11.000575 4.867263 6.836816 28 C 6.063328 9.975113 13.459945 7.382213 8.796677 29 C 6.277335 9.419175 12.212185 6.037839 8.006506 30 C 6.748372 10.301642 13.394366 7.206932 8.917743 31 C 8.171145 11.690001 14.646907 8.435818 10.172727 32 H 2.788272 2.391859 6.061066 3.296039 4.032848 33 H 3.236756 3.872043 7.397217 2.524794 2.072530 34 H 3.184841 2.297497 6.429454 3.339626 2.055343 35 H 4.386928 4.974099 6.909970 2.510634 5.181515 36 H 4.820527 3.959649 5.425433 3.092979 5.112019 37 H 3.909277 4.667262 7.042333 3.831378 5.900337 38 H 5.131592 4.526898 6.302459 0.971618 2.522140 39 H 6.390579 4.478972 4.486516 2.329495 3.892183 40 H 6.938953 2.573539 2.603327 5.817690 4.983218 41 H 8.298937 5.180619 2.589086 4.749570 5.408042 42 H 5.648187 2.991612 5.849023 4.864105 2.123792 43 H 2.442474 6.799963 11.063044 6.058514 6.587055 44 H 7.925291 5.990544 6.566864 4.655696 3.121610 45 H 4.421234 8.664598 12.603386 6.928380 7.921642 46 H 4.892544 7.452783 10.082575 3.979061 6.235538 47 H 6.760190 10.823802 14.448708 8.405950 9.670084 48 H 7.097943 9.901668 12.328671 6.219572 8.364511 6 7 8 9 10 6 N 0.000000 7 N 5.204059 0.000000 8 N 7.028615 2.251459 0.000000 9 N 7.589667 10.927865 13.014933 0.000000 10 C 3.206234 2.955310 4.402152 10.344571 0.000000 11 C 2.479861 4.452465 5.825015 10.010378 1.553467 12 C 3.578434 2.420409 3.594077 10.432844 1.543460 13 C 4.636195 3.280946 4.147626 11.760727 1.526415 14 C 2.980921 5.377125 6.881561 10.012534 2.539411 15 C 1.295274 4.924640 6.456382 8.845455 2.526160 16 C 5.505374 4.074044 4.246091 12.877378 2.557925 17 C 5.434216 3.598225 4.518023 12.114028 2.540592 18 C 1.375813 6.065008 7.816882 6.845029 4.389889 19 C 6.826923 4.960142 4.706171 14.160241 3.846162 20 C 6.769018 4.565307 4.953985 13.457939 3.829742 21 C 6.083456 2.197312 1.321124 12.484338 3.520965 22 C 2.309369 6.452803 7.902893 7.752209 4.739324 23 C 7.345224 5.140285 5.021769 14.397724 4.310255 24 C 2.448535 6.838926 8.751149 5.378758 5.506045 25 C 6.509664 1.320298 1.352115 12.078111 4.057791 26 C 3.734589 7.966497 9.785318 4.820129 6.773430 27 C 2.820638 6.750158 8.845087 4.820495 5.595114 28 C 4.865359 8.866080 10.773390 3.501915 7.877932 29 C 4.202100 7.786763 9.923891 3.501738 6.886711 30 C 5.056124 8.789098 10.840793 2.586253 7.931138 31 C 6.448582 9.942584 12.019870 1.159571 9.250941 32 H 3.318633 4.916811 5.905752 10.905144 2.132792 33 H 3.018179 2.715388 4.195944 9.465437 2.150644 34 H 3.978104 3.295417 3.911145 11.034647 2.194115 35 H 2.728334 5.317532 7.084845 9.208324 2.809743 36 H 4.013589 5.452118 6.766100 10.960355 2.750879 37 H 3.219252 6.383893 7.831316 10.051182 3.485427 38 H 3.790396 2.022758 4.123790 9.717663 1.926996 39 H 5.191836 3.547031 4.891199 11.395464 2.708296 40 H 7.568776 5.763554 5.188287 15.011227 4.704360 41 H 7.498664 5.172471 5.592904 13.846358 4.699437 42 H 6.386990 3.221643 2.148646 13.041411 3.916053 43 H 3.348732 7.282152 8.627048 7.722380 5.747087 44 H 7.239702 2.096567 2.144284 12.326055 4.891355 45 H 4.094958 8.303647 9.956533 5.620054 7.044684 46 H 2.439069 6.067088 8.219861 5.636936 4.839698 47 H 5.828552 9.780504 11.618925 3.483807 8.844209 48 H 4.828641 7.986758 10.189059 3.483580 7.230523 11 12 13 14 15 11 C 0.000000 12 C 2.538242 0.000000 13 C 2.516108 2.524401 0.000000 14 C 1.526014 3.890829 3.054021 0.000000 15 C 1.500164 2.876436 3.848255 2.482272 0.000000 16 C 3.166267 3.065132 1.390055 3.838616 4.484003 17 C 3.538513 3.649053 1.392204 3.573185 4.871474 18 C 3.660020 4.400904 5.861145 4.259352 2.213814 19 C 4.436982 4.368953 2.443199 4.849838 5.816342 20 C 4.712574 4.803910 2.431745 4.633083 6.126362 21 C 4.793384 2.523246 3.432546 5.994624 5.376957 22 C 3.901927 4.473856 6.137251 4.769706 2.429267 23 C 5.049938 5.066266 2.783856 5.155778 6.497161 24 C 4.919925 5.544561 6.994080 5.290119 3.574080 25 C 5.581995 3.464094 3.998521 6.491815 6.157182 26 C 6.148164 6.641872 8.275862 6.582270 4.716050 27 C 5.193919 5.856298 7.018311 5.293323 4.109219 28 C 7.334854 7.787379 9.377936 7.640784 5.960120 29 C 6.552308 7.126814 8.284278 6.557746 5.490929 30 C 7.512510 8.003672 9.386019 7.634049 6.288022 31 C 8.884218 9.333216 10.683874 8.931934 7.696444 32 H 1.090415 2.802004 2.632151 2.152567 2.108877 33 H 2.846929 1.088498 3.443986 4.169393 2.625517 34 H 2.715772 1.085478 2.893220 4.193717 3.015304 35 H 2.153246 4.161374 3.516971 1.086996 2.720521 36 H 2.163795 4.222195 2.678680 1.088686 3.432392 37 H 2.157613 4.687446 3.994344 1.088449 2.727146 38 H 3.217897 2.428141 2.676685 3.756308 3.736797 39 H 3.718448 3.897207 2.125197 3.561209 4.885846 40 H 5.153865 5.039834 3.415767 5.640514 6.466019 41 H 5.587756 5.716858 3.413997 5.323807 6.974844 42 H 4.944884 2.859098 3.758821 6.230715 5.516937 43 H 4.933369 5.329961 7.130617 5.814551 3.485185 44 H 6.436186 4.443746 4.780106 7.212347 7.011251 45 H 6.334672 6.773269 8.533510 6.910961 4.843351 46 H 4.540140 5.301140 6.186986 4.506628 3.702289 47 H 8.272180 8.666096 10.353243 8.623867 6.853523 48 H 7.012321 7.591584 8.541336 6.864983 6.119722 16 17 18 19 20 16 C 0.000000 17 C 2.366273 0.000000 18 C 6.618963 6.743682 0.000000 19 C 1.380357 2.780334 7.973270 0.000000 20 C 2.749450 1.388173 8.081429 2.420980 0.000000 21 C 3.411318 4.182525 6.836712 4.138835 4.804418 22 C 6.631793 7.218701 1.368583 7.985770 8.492469 23 C 2.357766 2.379777 8.595385 1.383264 1.382082 24 C 7.888122 7.715423 1.466495 9.231466 9.083719 25 C 4.526056 4.135646 7.347578 5.119866 4.766262 26 C 9.090088 9.062611 2.502857 10.451038 10.430127 27 C 8.092293 7.500790 2.474466 9.379640 8.864997 28 C 10.282431 10.052074 3.768517 11.633315 11.429500 29 C 9.408182 8.663537 3.750605 10.676982 10.014744 30 C 10.429732 9.878049 4.258807 11.740672 11.245832 31 C 11.772631 11.092716 5.685469 13.067523 12.448329 32 H 2.762480 3.831030 4.305336 3.980784 4.797280 33 H 4.117809 4.453467 3.631234 5.440110 5.704005 34 H 2.948106 4.200693 4.651498 4.234391 5.202619 35 H 4.557452 3.782248 4.045459 5.572642 4.940305 36 H 3.380870 2.936913 5.318562 4.155836 3.786818 37 H 4.559898 4.568909 4.300797 5.513453 5.517352 38 H 3.949146 2.842113 4.895900 4.994530 4.150670 39 H 3.343330 1.079621 6.517676 3.859913 2.142436 40 H 2.146497 3.859167 8.638000 1.078885 3.402947 41 H 3.828926 2.159413 8.837545 3.391519 1.079592 42 H 3.354041 4.695911 7.065962 4.018300 5.211066 43 H 7.544142 8.250340 2.210310 8.889798 9.512525 44 H 5.393548 4.648556 8.085504 5.858724 5.160747 45 H 9.206112 9.448522 2.733137 10.574065 10.794190 46 H 7.338964 6.553437 2.660349 8.577658 7.901943 47 H 11.206727 11.074494 4.640880 12.568364 12.452257 48 H 9.750915 8.751452 4.615175 10.961284 10.064388 21 22 23 24 25 21 C 0.000000 22 C 6.794461 0.000000 23 C 4.761879 8.801103 0.000000 24 C 7.896555 2.531806 9.738271 0.000000 25 C 2.087204 7.657368 5.202441 8.122865 0.000000 26 C 8.911729 3.017772 11.033355 1.399114 9.211008 27 C 8.142296 3.764973 9.692586 1.398726 8.032927 28 C 9.995193 4.397508 12.129858 2.417564 10.092063 29 C 9.313306 4.943844 10.918819 2.418323 9.025097 30 C 10.181446 5.202152 12.082406 2.792506 10.011000 31 C 11.436755 6.605364 13.347356 4.219187 11.124384 32 H 4.767463 4.221183 4.829601 5.677515 5.908399 33 H 3.238147 3.781128 6.088277 4.662392 3.880074 34 H 2.642260 4.406636 5.187342 5.937892 4.126739 35 H 6.316326 4.846761 5.701262 4.826676 6.494356 36 H 5.972738 5.788593 4.296526 6.344501 6.425124 37 H 6.864003 4.692593 5.909586 5.329576 7.510252 38 H 3.744502 5.590791 5.039981 5.600096 3.221470 39 H 4.668280 7.183104 3.362955 7.319189 4.213273 40 H 4.590564 8.502972 2.156432 9.959762 5.818025 41 H 5.635434 9.354090 2.137037 9.740970 5.273985 42 H 1.077115 6.822430 4.896557 8.238605 3.143611 43 H 7.510424 1.076283 9.768461 2.937873 8.441250 44 H 3.128086 8.504588 5.727445 8.732888 1.077064 45 H 8.999774 2.719170 11.276604 2.156636 9.517269 46 H 7.566515 4.027392 8.792702 2.139488 7.355218 47 H 10.825850 5.055324 13.115529 3.397025 10.980445 48 H 9.687461 5.882221 11.070166 3.398089 9.186962 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381125 2.782165 0.000000 29 C 2.782982 1.382013 2.421657 0.000000 30 C 2.404925 2.404250 1.399015 1.397780 0.000000 31 C 3.708794 3.708938 2.447021 2.446684 1.426682 32 H 6.798904 6.118389 8.060068 7.492805 8.367519 33 H 5.702807 5.016990 6.812760 6.248180 7.052374 34 H 6.926259 6.456965 8.164035 7.768960 8.540461 35 H 6.178949 4.576126 7.104489 5.757878 6.928063 36 H 7.654406 6.269270 8.695364 7.498869 8.631115 37 H 6.517414 5.458833 7.590797 6.699531 7.673729 38 H 6.893510 5.305930 7.759731 6.384337 7.541284 39 H 8.694983 6.926982 9.576650 7.997711 9.270402 40 H 11.122586 10.213367 12.353244 11.538002 12.548019 41 H 11.112910 9.389197 12.037502 10.459233 11.744016 42 H 9.188804 8.638322 10.351125 9.864395 10.663010 43 H 2.908140 4.307780 4.241129 5.305495 5.281333 44 H 9.823833 8.503530 10.603569 9.388058 10.406854 45 H 1.080624 3.394001 2.125335 3.863543 3.378817 46 H 3.383135 1.079586 3.861665 2.140841 3.386965 47 H 2.140116 3.862372 1.080219 3.399812 2.152147 48 H 3.863326 2.141622 3.399966 1.080357 2.150876 31 32 33 34 35 31 C 0.000000 32 H 9.764252 0.000000 33 H 8.370665 3.318567 0.000000 34 H 9.910467 2.561150 1.772623 0.000000 35 H 8.163516 3.051392 4.246361 4.686679 0.000000 36 H 9.900340 2.502357 4.719996 4.512774 1.770721 37 H 8.971064 2.478165 4.894828 4.821606 1.768289 38 H 8.714179 4.021786 2.545308 3.482373 3.454575 39 H 10.416941 4.278776 4.488047 4.651798 3.448774 40 H 13.901307 4.516146 6.118385 4.701507 6.455611 41 H 12.882032 5.766325 6.551616 6.204053 5.486695 42 H 11.964284 4.686140 3.630107 2.540479 6.708427 43 H 6.614233 5.154507 4.596431 5.166538 5.904888 44 H 11.433001 6.842667 4.767298 5.174724 7.103123 45 H 4.570271 6.834432 5.858505 6.893870 6.665322 46 H 4.584534 5.546384 4.579777 6.000299 3.686095 47 H 2.667778 8.937511 7.673617 8.976706 8.132039 48 H 2.667348 8.015426 6.767987 8.331654 5.953404 36 37 38 39 40 36 H 0.000000 37 H 1.767679 0.000000 38 H 3.935598 4.792831 0.000000 39 H 3.062322 4.609419 2.380671 0.000000 40 H 4.977176 6.181482 5.966286 4.938718 0.000000 41 H 4.436916 6.201910 4.705366 2.493257 4.286165 42 H 6.207256 6.989199 4.557066 5.337911 4.234699 43 H 6.830240 5.665566 6.565924 8.234571 9.341197 44 H 7.102478 8.264782 3.738322 4.569004 6.585623 45 H 7.989934 6.770091 7.381972 9.192493 11.158568 46 H 5.411262 4.802896 4.451191 5.925511 9.461232 47 H 9.690636 8.521875 8.767270 10.625056 13.251661 48 H 7.718772 7.075596 6.510084 7.982090 11.877991 41 42 43 44 45 41 H 0.000000 42 H 6.128306 0.000000 43 H 10.392971 7.468894 0.000000 44 H 5.468194 4.156342 9.292160 0.000000 45 H 11.550351 9.157580 2.244111 10.207192 0.000000 46 H 8.379023 8.121717 4.776634 7.798456 4.282106 47 H 13.082190 11.136948 4.688626 11.499528 2.448235 48 H 10.402870 10.323548 6.323726 9.441953 4.943867 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473589 4.291370 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900727 0.0620291 0.0603184 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3690635545 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3292481891 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125083.chk" B after Tr= -0.000002 0.000004 0.000019 Rot= 1.000000 0.000011 -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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 587. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3632 238. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 587. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2335 1729. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55927188 A.U. after 6 cycles NFock= 6 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 0.000005468 -0.000012269 0.000003432 2 9 -0.000000502 -0.000002334 -0.000000936 3 9 0.000005602 0.000000400 0.000002072 4 8 -0.000002274 0.000000141 0.000006722 5 7 0.000011180 -0.000003804 -0.000000937 6 7 -0.000000414 -0.000002713 -0.000006416 7 7 0.000005462 -0.000002136 0.000004626 8 7 -0.000003856 0.000000882 0.000011694 9 7 0.000002235 0.000012908 -0.000003067 10 6 0.000000878 0.000008105 -0.000004064 11 6 0.000000835 -0.000005027 0.000001718 12 6 -0.000004976 0.000001501 -0.000003229 13 6 0.000000516 0.000000206 0.000003542 14 6 0.000001360 0.000001187 -0.000006135 15 6 -0.000002763 0.000005297 -0.000001631 16 6 -0.000005318 -0.000002804 -0.000000535 17 6 -0.000002872 0.000001804 -0.000003121 18 6 -0.000000546 -0.000007686 -0.000001561 19 6 0.000009078 -0.000001176 0.000004686 20 6 0.000001434 0.000002510 0.000000852 21 6 -0.000013242 0.000000587 -0.000001465 22 6 -0.000001375 0.000007700 -0.000003232 23 6 -0.000009183 -0.000000727 -0.000006654 24 6 0.000002176 0.000000449 0.000002150 25 6 -0.000003427 -0.000007976 0.000006683 26 6 -0.000000743 -0.000001767 0.000001949 27 6 0.000001265 0.000002696 -0.000005483 28 6 0.000004551 0.000001849 0.000002356 29 6 -0.000004042 0.000004564 -0.000003276 30 6 -0.000001388 0.000008895 -0.000002949 31 6 -0.000003611 -0.000011608 0.000006914 32 1 0.000002182 -0.000001315 -0.000005326 33 1 -0.000001076 -0.000001022 0.000001742 34 1 0.000002445 -0.000003498 0.000000179 35 1 0.000001279 0.000001550 -0.000002932 36 1 0.000001751 0.000002115 -0.000001934 37 1 0.000000498 0.000001517 -0.000003541 38 1 0.000000265 0.000000191 0.000004059 39 1 -0.000000773 0.000002523 0.000000625 40 1 -0.000001615 -0.000003102 -0.000001798 41 1 0.000000332 0.000002699 -0.000000675 42 1 0.000002622 -0.000004339 0.000003129 43 1 0.000000368 -0.000003622 -0.000001157 44 1 -0.000000387 -0.000000432 0.000006506 45 1 0.000000569 -0.000001047 -0.000003030 46 1 0.000001161 0.000002890 -0.000000148 47 1 -0.000000511 0.000000331 -0.000000600 48 1 -0.000000621 0.000004906 0.000000195 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013242 RMS 0.000004199 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011681 RMS 0.000002355 Search for a local minimum. Step number 17 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -1.02D-08 DEPred=-1.22D-08 R= 8.36D-01 Trust test= 8.36D-01 RLast= 1.14D-03 DXMaxT set to 5.05D-01 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00073 0.00234 0.00419 0.00604 0.00716 Eigenvalues --- 0.00987 0.00998 0.01288 0.01368 0.01588 Eigenvalues --- 0.01774 0.01852 0.01904 0.02108 0.02117 Eigenvalues --- 0.02180 0.02187 0.02203 0.02223 0.02225 Eigenvalues --- 0.02232 0.02239 0.02255 0.02259 0.02285 Eigenvalues --- 0.02293 0.02315 0.02320 0.02332 0.02347 Eigenvalues --- 0.02411 0.02439 0.02537 0.02547 0.03294 Eigenvalues --- 0.03965 0.04348 0.04946 0.05102 0.05562 Eigenvalues --- 0.05644 0.05699 0.05749 0.05904 0.06206 Eigenvalues --- 0.07212 0.07368 0.08240 0.09266 0.12747 Eigenvalues --- 0.15321 0.15596 0.15973 0.15993 0.16000 Eigenvalues --- 0.16000 0.16002 0.16002 0.16005 0.16010 Eigenvalues --- 0.16027 0.16056 0.16092 0.16584 0.16999 Eigenvalues --- 0.18152 0.18931 0.19750 0.21969 0.22329 Eigenvalues --- 0.22743 0.22986 0.23303 0.23345 0.23998 Eigenvalues --- 0.24233 0.24603 0.24671 0.24943 0.24999 Eigenvalues --- 0.25067 0.25337 0.25719 0.26025 0.27499 Eigenvalues --- 0.28165 0.28731 0.29305 0.29771 0.30776 Eigenvalues --- 0.32088 0.32723 0.33383 0.34551 0.34937 Eigenvalues --- 0.34973 0.35037 0.35243 0.35326 0.35897 Eigenvalues --- 0.35934 0.35944 0.36026 0.36033 0.36050 Eigenvalues --- 0.36151 0.36215 0.36353 0.36512 0.36584 Eigenvalues --- 0.37482 0.41038 0.41532 0.42167 0.42895 Eigenvalues --- 0.43496 0.45093 0.45974 0.46272 0.46986 Eigenvalues --- 0.47073 0.47368 0.48001 0.48111 0.48326 Eigenvalues --- 0.48821 0.49399 0.50199 0.51100 0.52808 Eigenvalues --- 0.53413 0.53817 0.55612 0.57440 0.61594 Eigenvalues --- 0.65333 0.65834 1.29029 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-5.31605892D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.14366 0.00328 -0.14694 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00023653 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29421 0.00001 -0.00002 0.00002 0.00000 3.29422 R2 3.23197 -0.00000 0.00001 -0.00000 0.00000 3.23198 R3 2.55482 -0.00000 -0.00000 0.00000 -0.00000 2.55482 R4 2.53274 -0.00001 -0.00000 -0.00001 -0.00001 2.53272 R5 2.65784 -0.00001 0.00000 -0.00001 -0.00001 2.65783 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55153 -0.00001 0.00001 -0.00001 -0.00000 2.55153 R8 2.73097 -0.00001 -0.00000 -0.00001 -0.00002 2.73095 R9 2.53003 0.00001 0.00000 0.00001 0.00001 2.53004 R10 2.44771 0.00000 0.00000 0.00000 0.00000 2.44772 R11 2.59991 0.00000 -0.00001 0.00000 -0.00000 2.59991 R12 2.49500 0.00000 0.00000 0.00000 0.00000 2.49500 R13 2.49656 -0.00000 -0.00000 -0.00001 -0.00001 2.49656 R14 2.55513 0.00000 -0.00000 0.00001 0.00000 2.55513 R15 2.19127 0.00001 -0.00000 0.00000 0.00000 2.19127 R16 2.93563 0.00001 -0.00001 0.00002 0.00001 2.93564 R17 2.91672 -0.00001 0.00001 -0.00001 -0.00000 2.91671 R18 2.88451 0.00000 0.00001 0.00001 0.00001 2.88452 R19 2.88375 0.00000 0.00001 0.00000 0.00001 2.88376 R20 2.83490 -0.00000 0.00000 -0.00000 0.00000 2.83490 R21 2.06059 -0.00000 0.00000 -0.00000 -0.00000 2.06058 R22 2.05696 -0.00000 -0.00000 -0.00000 -0.00000 2.05696 R23 2.05126 -0.00000 -0.00000 -0.00000 -0.00000 2.05125 R24 2.62682 0.00000 0.00001 -0.00000 0.00001 2.62683 R25 2.63088 0.00000 -0.00001 0.00001 -0.00000 2.63088 R26 2.05412 0.00000 -0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 -0.00000 -0.00000 -0.00000 2.05687 R29 2.60850 -0.00000 -0.00000 -0.00001 -0.00001 2.60849 R30 2.62327 -0.00000 0.00001 -0.00000 0.00000 2.62327 R31 2.04019 -0.00000 -0.00000 -0.00000 -0.00000 2.04019 R32 2.58625 -0.00000 0.00000 -0.00000 -0.00000 2.58625 R33 2.77127 0.00000 0.00001 0.00000 0.00001 2.77128 R34 2.61399 0.00000 0.00001 0.00001 0.00001 2.61400 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 0.00000 -0.00001 0.00000 -0.00000 2.61175 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 0.00000 -0.00000 0.00000 -0.00000 2.03388 R40 2.64394 0.00000 0.00000 -0.00000 -0.00000 2.64394 R41 2.64321 0.00000 0.00000 0.00001 0.00001 2.64322 R42 2.03536 -0.00000 0.00000 -0.00000 -0.00000 2.03536 R43 2.60995 0.00000 -0.00000 0.00000 -0.00000 2.60995 R44 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R45 2.61163 -0.00000 -0.00000 -0.00000 -0.00000 2.61162 R46 2.04012 -0.00000 -0.00000 -0.00000 -0.00001 2.04012 R47 2.64375 0.00000 0.00000 0.00000 0.00001 2.64376 R48 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64142 0.00000 -0.00000 0.00000 0.00000 2.64142 R50 2.04158 -0.00000 0.00000 -0.00000 0.00000 2.04158 R51 2.69604 -0.00000 -0.00000 -0.00001 -0.00001 2.69603 A1 1.56030 -0.00000 0.00000 -0.00001 -0.00000 1.56030 A2 1.86446 -0.00000 -0.00000 -0.00000 -0.00001 1.86445 A3 2.09307 -0.00000 0.00000 -0.00001 -0.00001 2.09306 A4 1.91283 0.00000 0.00000 0.00000 0.00000 1.91283 A5 2.26840 -0.00000 -0.00001 0.00000 -0.00001 2.26838 A6 1.95333 -0.00000 0.00000 -0.00000 -0.00000 1.95333 A7 1.79045 -0.00000 -0.00000 -0.00001 -0.00001 1.79044 A8 1.79171 -0.00001 0.00001 -0.00001 -0.00000 1.79171 A9 1.87204 -0.00000 -0.00000 0.00000 0.00000 1.87204 A10 1.89701 -0.00000 0.00000 -0.00001 -0.00001 1.89700 A11 1.92940 0.00000 -0.00000 0.00001 0.00001 1.92941 A12 1.92142 0.00000 -0.00000 0.00001 0.00001 1.92143 A13 1.91215 0.00000 0.00001 -0.00001 0.00000 1.91215 A14 1.93091 -0.00000 -0.00000 -0.00001 -0.00001 1.93090 A15 1.93902 -0.00000 -0.00000 -0.00000 -0.00001 1.93901 A16 1.94823 0.00000 0.00001 0.00000 0.00001 1.94824 A17 1.85396 -0.00000 0.00001 -0.00000 0.00001 1.85396 A18 1.92370 -0.00000 0.00000 -0.00001 -0.00001 1.92369 A19 1.91270 0.00000 -0.00001 0.00000 -0.00001 1.91270 A20 1.88395 0.00000 -0.00001 0.00002 0.00001 1.88396 A21 1.92840 -0.00001 0.00001 -0.00002 -0.00001 1.92839 A22 1.90166 0.00000 0.00000 0.00000 0.00000 1.90167 A23 1.88099 0.00000 -0.00000 0.00002 0.00001 1.88101 A24 1.89117 0.00000 0.00000 0.00001 0.00001 1.89118 A25 1.95425 0.00000 -0.00001 0.00000 -0.00001 1.95424 A26 1.90678 -0.00000 0.00000 -0.00001 -0.00000 1.90678 A27 2.13822 0.00000 0.00000 0.00000 0.00000 2.13823 A28 2.11115 -0.00000 -0.00000 0.00000 -0.00000 2.11114 A29 2.03382 -0.00000 0.00000 -0.00000 -0.00000 2.03382 A30 1.91714 0.00000 -0.00000 0.00000 -0.00000 1.91714 A31 1.93001 -0.00000 -0.00000 -0.00000 -0.00001 1.93000 A32 1.92168 -0.00000 0.00000 -0.00001 -0.00001 1.92167 A33 1.90156 0.00000 -0.00000 0.00001 0.00001 1.90157 A34 1.89802 0.00000 0.00000 -0.00000 0.00000 1.89803 A35 1.89490 0.00000 0.00000 0.00000 0.00000 1.89490 A36 1.98687 0.00000 -0.00000 -0.00000 -0.00000 1.98687 A37 2.11702 0.00001 -0.00001 0.00002 0.00001 2.11703 A38 2.17928 -0.00001 0.00001 -0.00002 -0.00001 2.17927 A39 2.07532 0.00000 0.00000 -0.00000 0.00000 2.07532 A40 2.04813 -0.00000 0.00000 0.00000 0.00000 2.04814 A41 2.15971 0.00000 -0.00001 0.00000 -0.00001 2.15970 A42 2.12926 0.00000 0.00000 0.00000 0.00001 2.12927 A43 2.06000 -0.00000 -0.00000 -0.00000 -0.00001 2.06000 A44 2.09390 -0.00000 0.00000 -0.00000 0.00000 2.09390 A45 2.00005 0.00000 0.00000 0.00000 0.00000 2.00005 A46 2.07567 0.00000 0.00000 0.00001 0.00001 2.07569 A47 2.20746 -0.00000 -0.00000 -0.00001 -0.00002 2.20744 A48 2.04396 0.00000 0.00000 0.00001 0.00001 2.04397 A49 2.11343 0.00000 0.00000 0.00001 0.00001 2.11344 A50 2.12579 -0.00000 -0.00001 -0.00001 -0.00002 2.12577 A51 2.06680 -0.00000 -0.00000 0.00000 -0.00000 2.06680 A52 2.12231 -0.00000 0.00000 -0.00000 -0.00000 2.12230 A53 2.09408 0.00000 0.00000 0.00000 0.00000 2.09408 A54 1.92592 0.00000 -0.00000 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3.13968 0.00000 -0.00001 0.00001 0.00000 3.13968 D98 -0.00093 0.00000 -0.00000 0.00001 0.00001 -0.00093 D99 -0.00201 -0.00000 0.00000 -0.00000 -0.00000 -0.00201 D100 3.14056 -0.00000 0.00001 -0.00000 0.00000 3.14057 D101 -3.13962 0.00000 -0.00001 0.00000 -0.00000 -3.13963 D102 0.00730 -0.00000 -0.00002 0.00000 -0.00002 0.00728 D103 0.00227 0.00000 -0.00001 -0.00000 -0.00002 0.00225 D104 -3.13399 -0.00000 -0.00003 -0.00001 -0.00004 -3.13403 D105 3.14046 -0.00000 0.00000 -0.00001 -0.00000 3.14046 D106 0.00048 -0.00000 0.00000 -0.00000 0.00000 0.00048 D107 -0.00142 -0.00000 0.00001 -0.00000 0.00001 -0.00141 D108 -3.14141 -0.00000 0.00001 0.00001 0.00002 -3.14140 D109 -0.00169 -0.00000 0.00001 -0.00000 0.00001 -0.00168 D110 -3.14041 0.00000 -0.00000 0.00000 -0.00000 -3.14041 D111 3.13465 -0.00000 0.00002 0.00000 0.00003 3.13467 D112 -0.00407 0.00000 0.00001 0.00001 0.00002 -0.00405 D113 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00001 D114 -3.14098 -0.00000 -0.00000 -0.00000 -0.00000 -3.14099 D115 3.13997 0.00000 -0.00000 -0.00000 -0.00000 3.13997 D116 -0.00102 -0.00000 -0.00000 -0.00001 -0.00001 -0.00103 D117 0.00024 0.00000 0.00000 0.00001 0.00001 0.00025 D118 -3.13994 0.00000 -0.00001 0.00001 0.00000 -3.13993 D119 3.13897 0.00000 0.00001 0.00000 0.00002 3.13898 D120 -0.00121 0.00000 0.00000 0.00001 0.00001 -0.00120 D121 0.00060 -0.00000 -0.00000 -0.00001 -0.00001 0.00058 D122 3.14077 -0.00000 0.00000 -0.00001 -0.00001 3.14076 D123 -3.14159 -0.00000 -0.00000 -0.00000 -0.00001 3.14159 D124 -0.00142 -0.00000 0.00000 -0.00001 -0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000012 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001533 0.000006 NO RMS Displacement 0.000237 0.000004 NO Predicted change in Energy=-4.967889D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746850 -1.564342 2.599495 2 9 0 -3.557526 -0.955777 1.729746 3 9 0 -6.923297 -0.957142 -1.512802 4 8 0 -0.782886 0.323387 -1.210216 5 7 0 -2.190806 1.985891 0.815776 6 7 0 1.565301 -1.041193 0.233439 7 7 0 -1.983148 2.729244 -0.292096 8 7 0 -3.806532 3.454656 0.811601 9 7 0 8.667517 0.760474 -1.745370 10 6 0 -1.504058 -0.181451 -0.113315 11 6 0 -0.862974 -1.542825 0.272626 12 6 0 -1.381143 0.813986 1.059826 13 6 0 -2.968652 -0.394026 -0.487135 14 6 0 -0.774629 -2.470588 -0.935754 15 6 0 0.493539 -1.360804 0.886825 16 6 0 -3.929617 -0.773370 0.442871 17 6 0 -3.407297 -0.212972 -1.795967 18 6 0 2.658472 -0.932490 1.061703 19 6 0 -5.260551 -0.969321 0.133697 20 6 0 -4.734036 -0.399081 -2.159500 21 6 0 -3.286414 2.421591 1.450046 22 6 0 2.399150 -1.179724 2.382553 23 6 0 -5.637162 -0.774462 -1.182977 24 6 0 3.955936 -0.572924 0.480391 25 6 0 -2.977140 3.597063 -0.246720 26 6 0 5.120885 -0.527700 1.253934 27 6 0 4.037552 -0.266566 -0.881935 28 6 0 6.333038 -0.184443 0.687929 29 6 0 5.245005 0.077310 -1.459656 30 6 0 6.401455 0.120542 -0.675726 31 6 0 7.651545 0.473731 -1.265591 32 1 0 -1.516187 -1.984578 1.025731 33 1 0 -0.338858 1.115867 1.145486 34 1 0 -1.705469 0.376879 1.998980 35 1 0 -0.101824 -2.047570 -1.677339 36 1 0 -1.756384 -2.607073 -1.386047 37 1 0 -0.393824 -3.444217 -0.632847 38 1 0 -1.027272 1.259404 -1.300703 39 1 0 -2.679618 0.075158 -2.539638 40 1 0 -5.971710 -1.259265 0.891444 41 1 0 -5.067019 -0.257748 -3.176686 42 1 0 -3.653675 1.967969 2.355321 43 1 0 3.073862 -1.158560 3.220825 44 1 0 -3.099265 4.356409 -1.000741 45 1 0 5.085683 -0.766835 2.307177 46 1 0 3.138041 -0.301580 -1.477883 47 1 0 7.227618 -0.153163 1.292594 48 1 0 5.299120 0.313042 -2.512592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433336 0.000000 3 F 8.724152 4.673599 0.000000 4 O 4.518574 4.240078 6.279805 0.000000 5 N 4.941217 3.369968 6.039884 2.975030 0.000000 6 N 2.557688 5.337565 8.666760 3.075745 4.859084 7 N 5.852269 4.488418 6.283680 2.841077 1.350213 8 N 7.008580 4.511864 5.880564 4.799482 2.183543 9 N 9.328429 12.824728 15.686866 9.475630 11.223382 10 C 3.786596 2.865866 5.650523 1.406464 2.456055 11 C 2.829543 3.119044 6.344942 2.384949 3.809198 12 C 3.543356 2.884008 6.361665 2.398269 1.445156 13 C 4.970098 2.361546 4.124113 2.411452 2.822522 14 C 3.954006 4.140539 6.358429 2.807435 4.993358 15 C 1.743224 4.157607 7.805806 2.977137 4.290818 16 C 5.210183 1.351950 3.580579 3.719877 3.282689 17 C 6.197033 3.606242 3.605028 2.741954 3.624369 18 C 2.533444 6.251836 9.921641 4.310660 5.665061 19 C 6.520972 2.334062 2.340049 4.850430 4.315304 20 C 7.351597 4.101258 2.350003 4.127309 4.583490 21 C 5.785854 3.399757 5.781108 4.212732 1.338839 22 C 1.710290 5.996525 10.106006 5.029184 5.791684 23 C 7.462347 3.583534 1.340260 4.976948 4.846849 24 C 3.971365 7.626243 11.066984 5.110574 6.666517 25 C 6.972026 4.997162 6.157589 4.057097 2.084010 26 C 4.692264 8.701981 12.365337 6.453751 7.744090 27 C 4.963194 8.061086 11.000686 4.867488 6.837268 28 C 6.063308 9.975150 13.459966 7.382224 8.796738 29 C 6.277350 9.419348 12.212309 6.038067 8.006969 30 C 6.748367 10.301750 13.394443 7.207051 8.918018 31 C 8.171135 11.690117 14.646998 8.435953 10.173033 32 H 2.788309 2.391889 6.061073 3.296042 4.032842 33 H 3.236730 3.872066 7.397208 2.524781 2.072525 34 H 3.184780 2.297515 6.429459 3.339605 2.055345 35 H 4.386919 4.974145 6.910036 2.510674 5.181532 36 H 4.820582 3.959679 5.425434 3.092928 5.111954 37 H 3.909361 4.667247 7.042292 3.831392 5.900316 38 H 5.131530 4.526902 6.302473 0.971618 2.522118 39 H 6.390566 4.478972 4.486518 2.329500 3.892127 40 H 6.938989 2.573546 2.603304 5.817702 4.983172 41 H 8.298947 5.180626 2.589098 4.749580 5.407983 42 H 5.648138 2.991468 5.848852 4.864066 2.123795 43 H 2.442478 6.799982 11.063046 6.058449 6.587000 44 H 7.925250 5.990399 6.566525 4.655616 3.121600 45 H 4.421192 8.664537 12.603335 6.928257 7.921431 46 H 4.892583 7.453018 10.082733 3.979435 6.236185 47 H 6.760161 10.823800 14.448703 8.405911 9.670037 48 H 7.097969 9.901895 12.328845 6.219895 8.365133 6 7 8 9 10 6 N 0.000000 7 N 5.204217 0.000000 8 N 7.028764 2.251466 0.000000 9 N 7.589674 10.928162 13.015322 0.000000 10 C 3.206301 2.955272 4.402060 10.344649 0.000000 11 C 2.479857 4.452445 5.824933 10.010382 1.553473 12 C 3.578567 2.420396 3.594060 10.433003 1.543458 13 C 4.636247 3.280865 4.147423 11.760802 1.526422 14 C 2.980848 5.377087 6.881439 10.012460 2.539413 15 C 1.295276 4.924664 6.456386 8.845461 2.526173 16 C 5.505426 4.073969 4.245859 12.877456 2.557938 17 C 5.434259 3.598119 4.517776 12.114094 2.540596 18 C 1.375812 6.065121 7.817024 6.845028 4.389918 19 C 6.826959 4.960045 4.705880 14.160302 3.846166 20 C 6.769056 4.565194 4.953685 13.457998 3.829751 21 C 6.083597 2.197319 1.321120 12.484649 3.520897 22 C 2.309369 6.452775 7.902902 7.752196 4.739298 23 C 7.345261 5.140180 5.021454 14.397784 4.310266 24 C 2.448549 6.839134 8.751400 5.378751 5.506112 25 C 6.509820 1.320300 1.352115 12.078503 4.057701 26 C 3.734603 7.966503 9.785376 4.820147 6.773413 27 C 2.820661 6.750675 8.845633 4.820467 5.595308 28 C 4.865377 8.866170 10.773542 3.501943 7.877949 29 C 4.202123 7.787306 9.924485 3.501705 6.886904 30 C 5.056143 8.789428 10.841192 2.586251 7.931244 31 C 6.448601 9.942954 12.020323 1.159572 9.251058 32 H 3.318625 4.916791 5.905658 10.905143 2.132801 33 H 3.018371 2.715385 4.195971 9.465630 2.150652 34 H 3.978191 3.295413 3.911143 11.034770 2.194103 35 H 2.728218 5.317539 7.084785 9.208208 2.809774 36 H 4.013515 5.452011 6.765894 10.960255 2.750847 37 H 3.219184 6.383861 7.831185 10.051121 3.485423 38 H 3.790485 2.022725 4.123742 9.717798 1.926987 39 H 5.191873 3.546927 4.890987 11.395526 2.708290 40 H 7.568822 5.763471 5.188008 15.011300 4.704374 41 H 7.498694 5.172354 5.592603 13.846405 4.699442 42 H 6.387109 3.221648 2.148645 13.041683 3.915996 43 H 3.348732 7.282100 8.627047 7.722355 5.747051 44 H 7.239854 2.096560 2.144287 12.326491 4.891256 45 H 4.094966 8.303442 9.956366 5.620084 7.044583 46 H 2.439090 6.067829 8.220592 5.636898 4.839996 47 H 5.828571 9.780477 11.618958 3.483858 8.844182 48 H 4.828669 7.987494 10.189843 3.483522 7.230787 11 12 13 14 15 11 C 0.000000 12 C 2.538255 0.000000 13 C 2.516120 2.524395 0.000000 14 C 1.526018 3.890838 3.054031 0.000000 15 C 1.500166 2.876469 3.848272 2.482270 0.000000 16 C 3.166283 3.065135 1.390060 3.838634 4.484025 17 C 3.538526 3.649040 1.392203 3.573197 4.871490 18 C 3.660018 4.400985 5.861174 4.259314 2.213813 19 C 4.436991 4.368948 2.443194 4.849848 5.816357 20 C 4.712591 4.803903 2.431750 4.633098 6.126381 21 C 4.793326 2.523237 3.432396 5.994541 5.376967 22 C 3.901934 4.473824 6.137242 4.769734 2.429269 23 C 5.049955 5.066265 2.783860 5.155792 6.497182 24 C 4.919935 5.544697 6.994142 5.290069 3.574092 25 C 5.581924 3.464072 3.998333 6.491703 6.157190 26 C 6.148171 6.641849 8.275856 6.582296 4.716053 27 C 5.193939 5.856645 7.018477 5.293174 4.109245 28 C 7.334866 7.787410 9.377960 7.640794 5.960129 29 C 6.552331 7.127154 8.284451 6.557610 5.490954 30 C 7.512528 8.003863 9.386120 7.633986 6.288037 31 C 8.884236 9.333424 10.683988 8.931865 7.696458 32 H 1.090413 2.802028 2.632161 2.152565 2.108883 33 H 2.846967 1.088498 3.443987 4.169426 2.625583 34 H 2.715761 1.085476 2.893215 4.193709 3.015305 35 H 2.153249 4.161398 3.517029 1.086995 2.720485 36 H 2.163793 4.222173 2.678659 1.088685 3.432388 37 H 2.157609 4.687455 3.994326 1.088448 2.727165 38 H 3.217895 2.428111 2.676692 3.756309 3.736795 39 H 3.718454 3.897185 2.125193 3.561215 4.885854 40 H 5.153885 5.039844 3.415769 5.640533 6.466048 41 H 5.587770 5.716846 3.414000 5.323819 6.974859 42 H 4.944826 2.859089 3.758701 6.230640 5.516937 43 H 4.933378 5.329909 7.130601 5.814590 3.485187 44 H 6.436103 4.443719 4.779904 7.212215 7.011253 45 H 6.334672 6.773088 8.533433 6.911051 4.843345 46 H 4.540164 5.301648 6.187231 4.506382 3.702322 47 H 8.272193 8.666044 10.353231 8.623917 6.853530 48 H 7.012352 7.592037 8.541574 6.864797 6.119755 16 17 18 19 20 16 C 0.000000 17 C 2.366276 0.000000 18 C 6.619002 6.743703 0.000000 19 C 1.380352 2.780327 7.973297 0.000000 20 C 2.749458 1.388175 8.081450 2.420980 0.000000 21 C 3.411141 4.182360 6.836836 4.138632 4.804229 22 C 6.631801 7.218689 1.368582 7.985778 8.492467 23 C 2.357774 2.379775 8.595412 1.383271 1.382080 24 C 7.888189 7.715475 1.466500 9.231519 9.083769 25 C 4.525863 4.135404 7.347717 5.119624 4.765981 26 C 9.090091 9.062606 2.502855 10.451036 10.430126 27 C 8.092450 7.500940 2.474479 9.379770 8.865128 28 C 10.282460 10.052098 3.768517 11.633336 11.429525 29 C 9.408345 8.663700 3.750614 10.677121 10.014888 30 C 10.429831 9.878146 4.258809 11.740755 11.245921 31 C 11.772741 11.092829 5.685467 13.067618 12.448434 32 H 2.762498 3.831039 4.305341 3.980795 4.797296 33 H 4.117819 4.453456 3.631359 5.440109 5.703998 34 H 2.948114 4.200686 4.651549 4.234399 5.202623 35 H 4.557508 3.782324 4.045366 5.572695 4.940383 36 H 3.380880 2.936881 5.318520 4.155844 3.786802 37 H 4.559872 4.568896 4.300789 5.513414 5.517333 38 H 3.949155 2.842128 4.895924 4.994534 4.150687 39 H 3.343331 1.079621 6.517685 3.859906 2.142438 40 H 2.146499 3.859161 8.638044 1.078886 3.402942 41 H 3.828935 2.159414 8.837558 3.391523 1.079593 42 H 3.353885 4.695785 7.066068 4.018126 5.210922 43 H 7.544145 8.250319 2.210309 8.889804 9.512517 44 H 5.393341 4.648280 8.085645 5.858456 5.160415 45 H 9.206048 9.448453 2.733131 10.574004 10.794134 46 H 7.339187 6.553661 2.660363 8.577844 7.902133 47 H 11.206720 11.074484 4.640879 12.568354 12.452253 48 H 9.751135 8.751682 4.615188 10.961476 10.064592 21 22 23 24 25 21 C 0.000000 22 C 6.794460 0.000000 23 C 4.761679 8.801112 0.000000 24 C 7.896770 2.531799 9.738323 0.000000 25 C 2.087200 7.657367 5.202166 8.123117 0.000000 26 C 8.911759 3.017740 11.033359 1.399114 9.211061 27 C 8.142777 3.764984 9.692713 1.398731 8.033495 28 C 9.995304 4.397477 12.129885 2.417562 10.092214 29 C 9.313814 4.943844 10.918958 2.418324 9.025716 30 C 10.181774 5.202134 12.082493 2.792502 10.011408 31 C 11.437124 6.605340 13.347456 4.219179 11.124849 32 H 4.767396 4.221211 4.829618 5.677525 5.908319 33 H 3.238172 3.781106 6.088277 4.662576 3.880091 34 H 2.642264 4.406591 5.187355 5.937991 4.126730 35 H 6.316292 4.846726 5.701330 4.826571 6.494305 36 H 5.972593 5.788621 4.296527 6.344442 6.424922 37 H 6.863907 4.692683 5.909554 5.329543 7.510143 38 H 3.744465 5.590715 5.039996 5.600186 3.221415 39 H 4.668140 7.183077 3.362953 7.319232 4.213052 40 H 4.590375 8.503002 2.156427 9.959828 5.817799 41 H 5.635251 9.354083 2.137038 9.741009 5.273695 42 H 1.077115 6.822420 4.896397 8.238791 3.143607 43 H 7.510410 1.076283 9.768468 2.937857 8.441236 44 H 3.128083 8.504588 5.727126 8.733151 1.077064 45 H 8.999597 2.719121 11.276553 2.156636 9.517096 46 H 7.567169 4.027414 8.792882 2.139490 7.355992 47 H 10.825850 5.055288 13.115527 3.397025 10.980473 48 H 9.688131 5.882229 11.070358 3.398092 9.187788 26 27 28 29 30 26 C 0.000000 27 C 2.409094 0.000000 28 C 1.381124 2.782170 0.000000 29 C 2.782987 1.382011 2.421663 0.000000 30 C 2.404925 2.404248 1.399018 1.397781 0.000000 31 C 3.708789 3.708932 2.447017 2.446681 1.426678 32 H 6.798918 6.118397 8.060083 7.492813 8.367529 33 H 5.702794 5.017422 6.812809 6.248591 7.052609 34 H 6.926215 6.457243 8.164039 7.769234 8.540607 35 H 6.178920 4.575924 7.104448 5.757698 6.927956 36 H 7.654418 6.269115 8.695358 7.498718 8.631035 37 H 6.517517 5.458627 7.590866 6.699340 7.673666 38 H 6.893457 5.306261 7.759737 6.384675 7.541458 39 H 8.694968 6.927131 9.576667 7.997876 9.270497 40 H 11.122601 10.213504 12.353279 11.538146 12.548111 41 H 11.112905 9.389312 12.037522 10.459364 11.744096 42 H 9.188815 8.638748 10.351209 9.864845 10.663295 43 H 2.908083 4.307783 4.241072 5.305482 5.281295 44 H 9.823896 8.504127 10.603739 9.388724 10.407299 45 H 1.080623 3.394007 2.125333 3.863547 3.378817 46 H 3.383138 1.079584 3.861667 2.140838 3.386962 47 H 2.140117 3.862377 1.080219 3.399817 2.152149 48 H 3.863332 2.141621 3.399972 1.080357 2.150878 31 32 33 34 35 31 C 0.000000 32 H 9.764259 0.000000 33 H 8.370913 3.318615 0.000000 34 H 9.910627 2.561156 1.772620 0.000000 35 H 8.163408 3.051389 4.246393 4.686678 0.000000 36 H 9.900252 2.502372 4.719991 4.512756 1.770724 37 H 8.970989 2.478130 4.894881 4.821587 1.768290 38 H 8.714379 4.021785 2.545262 3.482342 3.454618 39 H 10.417053 4.278778 4.488026 4.651780 3.448849 40 H 13.901409 4.516171 6.118400 4.701533 6.455667 41 H 12.882128 5.766338 6.551602 6.204054 5.486772 42 H 11.964605 4.686075 3.630123 2.540483 6.708394 43 H 6.614188 5.154542 4.596380 5.166477 5.904857 44 H 11.433515 6.842575 4.767310 5.174712 7.103054 45 H 4.570265 6.834449 5.858305 6.893679 6.665349 46 H 4.584528 5.546387 4.580398 6.000706 3.685782 47 H 2.667775 8.937529 7.673568 8.976635 8.132036 48 H 2.667347 8.015435 6.768520 8.332024 5.953179 36 37 38 39 40 36 H 0.000000 37 H 1.767679 0.000000 38 H 3.935547 4.792843 0.000000 39 H 3.062270 4.609415 2.380682 0.000000 40 H 4.977201 6.181448 5.966294 4.938712 0.000000 41 H 4.436893 6.201891 4.705381 2.493259 4.286162 42 H 6.207138 6.989102 4.557035 5.337804 4.234532 43 H 6.830281 5.665675 6.565827 8.234534 9.341228 44 H 7.102244 8.264655 3.738258 4.568744 6.585370 45 H 7.990010 6.770311 7.381780 9.192414 11.158528 46 H 5.411019 4.802533 4.451730 5.925742 9.461418 47 H 9.690670 8.522015 8.767198 10.625040 13.251666 48 H 7.718569 7.075313 6.510570 7.982330 11.878183 41 42 43 44 45 41 H 0.000000 42 H 6.128169 0.000000 43 H 10.392957 7.468872 0.000000 44 H 5.467836 4.156340 9.292147 0.000000 45 H 11.550294 9.157394 2.244020 10.207023 0.000000 46 H 8.379192 8.122297 4.776651 7.799263 4.282109 47 H 13.082183 11.136927 4.688559 11.499571 2.448236 48 H 10.403060 10.324142 6.323722 9.442848 4.943872 46 47 48 46 H 0.000000 47 H 4.941884 0.000000 48 H 2.473590 4.291375 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900857 0.0620272 0.0603177 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3694217131 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3296060876 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125083.chk" B after Tr= -0.000002 -0.000014 0.000004 Rot= 1.000000 -0.000003 -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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2036. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3447 796. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2273. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 1607 856. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55927188 A.U. after 6 cycles NFock= 6 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 0.000004070 -0.000002795 0.000003921 2 9 0.000000590 -0.000002694 -0.000000112 3 9 0.000001964 0.000000110 0.000000060 4 8 -0.000001469 -0.000001533 0.000004228 5 7 0.000005923 -0.000002742 0.000003343 6 7 -0.000001473 0.000001284 -0.000005772 7 7 -0.000000911 -0.000002395 0.000006319 8 7 -0.000005733 0.000000363 0.000007459 9 7 0.000003082 0.000004628 -0.000000953 10 6 0.000000075 0.000005069 -0.000001574 11 6 0.000001590 -0.000005439 -0.000001606 12 6 -0.000002345 -0.000002655 -0.000001275 13 6 0.000001582 -0.000000957 0.000004032 14 6 0.000000825 0.000002973 -0.000003108 15 6 -0.000001408 -0.000001743 -0.000004173 16 6 -0.000000629 -0.000001774 -0.000003588 17 6 -0.000002179 0.000001574 -0.000002142 18 6 0.000002797 -0.000001765 -0.000001048 19 6 0.000002201 -0.000001752 0.000000699 20 6 0.000001951 0.000002573 -0.000000287 21 6 -0.000005648 0.000000318 -0.000001123 22 6 -0.000002050 -0.000001347 -0.000004354 23 6 -0.000003609 -0.000000733 0.000000022 24 6 -0.000001683 0.000001497 -0.000000511 25 6 0.000000650 -0.000002268 0.000005433 26 6 -0.000001157 -0.000001407 0.000001153 27 6 0.000000798 0.000001933 0.000001347 28 6 0.000003982 0.000001740 -0.000001106 29 6 -0.000001723 0.000003952 -0.000004170 30 6 0.000000295 0.000001668 0.000001592 31 6 -0.000005156 0.000004563 0.000002114 32 1 0.000001141 -0.000000600 -0.000003829 33 1 -0.000000551 -0.000001666 0.000001289 34 1 0.000001574 -0.000002462 0.000002069 35 1 0.000001105 0.000001610 -0.000003415 36 1 0.000001321 0.000001669 -0.000002622 37 1 0.000000991 0.000000732 -0.000004088 38 1 -0.000000033 0.000000891 0.000002651 39 1 -0.000000691 0.000002703 0.000000075 40 1 -0.000000333 -0.000002962 -0.000001430 41 1 0.000000437 0.000002674 -0.000000150 42 1 0.000001873 -0.000004852 0.000002677 43 1 -0.000000168 -0.000004453 -0.000001088 44 1 -0.000001542 0.000000244 0.000006775 45 1 0.000000824 -0.000001331 -0.000002570 46 1 -0.000000071 0.000002873 -0.000001194 47 1 -0.000000539 0.000000093 -0.000000653 48 1 -0.000000536 0.000004588 0.000000681 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007459 RMS 0.000002666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005025 RMS 0.000001141 Search for a local minimum. Step number 18 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -5.05D-09 DEPred=-4.97D-09 R= 1.02D+00 Trust test= 1.02D+00 RLast= 7.50D-04 DXMaxT set to 5.05D-01 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00076 0.00252 0.00405 0.00615 0.00714 Eigenvalues --- 0.00859 0.00995 0.01323 0.01370 0.01588 Eigenvalues --- 0.01778 0.01856 0.01909 0.02109 0.02118 Eigenvalues --- 0.02180 0.02187 0.02193 0.02222 0.02225 Eigenvalues --- 0.02230 0.02240 0.02256 0.02259 0.02285 Eigenvalues --- 0.02294 0.02315 0.02321 0.02333 0.02363 Eigenvalues --- 0.02408 0.02454 0.02533 0.02543 0.03292 Eigenvalues --- 0.03965 0.04651 0.04936 0.05166 0.05569 Eigenvalues --- 0.05670 0.05746 0.05949 0.06080 0.06247 Eigenvalues --- 0.07320 0.07874 0.08250 0.09324 0.12799 Eigenvalues --- 0.15377 0.15686 0.15868 0.15974 0.15994 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16007 Eigenvalues --- 0.16018 0.16036 0.16089 0.16607 0.17013 Eigenvalues --- 0.18067 0.19011 0.19821 0.22042 0.22361 Eigenvalues --- 0.22764 0.22977 0.23096 0.23475 0.23930 Eigenvalues --- 0.24181 0.24467 0.24630 0.24960 0.25013 Eigenvalues --- 0.25068 0.25281 0.25717 0.26225 0.27411 Eigenvalues --- 0.28136 0.28602 0.29326 0.29740 0.31021 Eigenvalues --- 0.31821 0.32748 0.33790 0.34545 0.34937 Eigenvalues --- 0.34975 0.35010 0.35265 0.35311 0.35863 Eigenvalues --- 0.35934 0.35951 0.35980 0.36027 0.36061 Eigenvalues --- 0.36147 0.36346 0.36380 0.36506 0.36588 Eigenvalues --- 0.37978 0.41335 0.41423 0.42195 0.42914 Eigenvalues --- 0.43489 0.45161 0.46052 0.46140 0.46986 Eigenvalues --- 0.47271 0.47302 0.47946 0.48046 0.48272 Eigenvalues --- 0.48632 0.49414 0.50471 0.51247 0.52913 Eigenvalues --- 0.53414 0.53856 0.55591 0.57409 0.61371 Eigenvalues --- 0.64814 0.65881 1.28685 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-1.03754007D-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: 1.11971 -0.11971 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00008854 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29422 0.00000 0.00000 0.00001 0.00001 3.29423 R2 3.23198 -0.00000 0.00000 -0.00001 -0.00000 3.23197 R3 2.55482 0.00000 -0.00000 0.00000 0.00000 2.55482 R4 2.53272 -0.00000 -0.00000 -0.00001 -0.00001 2.53272 R5 2.65783 -0.00001 -0.00000 -0.00001 -0.00001 2.65782 R6 1.83609 -0.00000 -0.00000 -0.00000 -0.00000 1.83609 R7 2.55153 -0.00000 -0.00000 -0.00000 -0.00000 2.55153 R8 2.73095 -0.00000 -0.00000 -0.00000 -0.00001 2.73094 R9 2.53004 0.00000 0.00000 0.00001 0.00001 2.53005 R10 2.44772 0.00000 0.00000 0.00000 0.00000 2.44772 R11 2.59991 0.00000 -0.00000 0.00000 0.00000 2.59991 R12 2.49500 0.00000 0.00000 0.00000 0.00000 2.49501 R13 2.49656 -0.00000 -0.00000 -0.00000 -0.00000 2.49655 R14 2.55513 0.00000 0.00000 0.00000 0.00000 2.55513 R15 2.19127 0.00000 0.00000 0.00000 0.00000 2.19128 R16 2.93564 0.00000 0.00000 0.00001 0.00001 2.93565 R17 2.91671 -0.00000 -0.00000 -0.00000 -0.00000 2.91671 R18 2.88452 -0.00000 0.00000 0.00000 0.00000 2.88452 R19 2.88376 -0.00000 0.00000 0.00000 0.00000 2.88376 R20 2.83490 -0.00000 0.00000 -0.00001 -0.00001 2.83490 R21 2.06058 -0.00000 -0.00000 -0.00000 -0.00000 2.06058 R22 2.05696 -0.00000 -0.00000 -0.00000 -0.00000 2.05696 R23 2.05125 0.00000 -0.00000 -0.00000 -0.00000 2.05125 R24 2.62683 -0.00000 0.00000 -0.00000 -0.00000 2.62683 R25 2.63088 0.00000 -0.00000 0.00000 0.00000 2.63089 R26 2.05412 0.00000 -0.00000 0.00000 0.00000 2.05412 R27 2.05732 -0.00000 -0.00000 -0.00000 -0.00000 2.05731 R28 2.05687 0.00000 -0.00000 0.00000 -0.00000 2.05687 R29 2.60849 -0.00000 -0.00000 -0.00000 -0.00000 2.60848 R30 2.62327 -0.00000 0.00000 -0.00000 -0.00000 2.62327 R31 2.04019 0.00000 -0.00000 0.00000 0.00000 2.04019 R32 2.58625 -0.00000 -0.00000 -0.00000 -0.00000 2.58624 R33 2.77128 -0.00000 0.00000 -0.00000 -0.00000 2.77128 R34 2.61400 0.00000 0.00000 0.00000 0.00000 2.61401 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61175 0.00000 -0.00000 0.00000 0.00000 2.61176 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04014 R38 2.03545 -0.00000 -0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 -0.00000 -0.00000 0.00000 0.00000 2.03388 R40 2.64394 0.00000 -0.00000 0.00000 0.00000 2.64394 R41 2.64322 -0.00000 0.00000 0.00000 0.00000 2.64322 R42 2.03536 -0.00000 -0.00000 -0.00000 -0.00000 2.03536 R43 2.60995 0.00000 -0.00000 0.00000 0.00000 2.60995 R44 2.04208 -0.00000 -0.00000 -0.00000 -0.00000 2.04208 R45 2.61162 -0.00000 -0.00000 -0.00000 -0.00000 2.61162 R46 2.04012 0.00000 -0.00000 0.00000 0.00000 2.04012 R47 2.64376 -0.00000 0.00000 0.00000 0.00000 2.64376 R48 2.04132 -0.00000 -0.00000 -0.00000 -0.00000 2.04132 R49 2.64142 0.00000 0.00000 0.00000 0.00000 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0.00000 2.10904 A73 2.07365 0.00000 -0.00000 0.00000 0.00000 2.07365 A74 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A75 2.09042 -0.00000 -0.00000 -0.00000 -0.00000 2.09042 A76 2.09975 0.00000 0.00000 -0.00000 0.00000 2.09975 A77 2.09301 0.00000 -0.00000 0.00000 0.00000 2.09302 A78 2.08989 -0.00000 -0.00000 -0.00001 -0.00001 2.08989 A79 2.10073 0.00000 0.00000 0.00000 0.00000 2.10073 A80 2.09256 0.00000 -0.00000 0.00000 0.00000 2.09257 A81 2.09377 0.00000 0.00000 0.00001 0.00001 2.09378 A82 2.09419 -0.00000 -0.00000 -0.00001 -0.00001 2.09418 A83 2.09522 -0.00000 -0.00000 -0.00000 -0.00000 2.09522 A84 3.14186 -0.00000 0.00001 -0.00000 0.00001 3.14186 A85 3.14199 0.00000 -0.00002 0.00005 0.00002 3.14201 D1 0.00568 -0.00000 0.00001 -0.00002 -0.00001 0.00567 D2 -3.13056 -0.00000 0.00001 -0.00002 -0.00001 -3.13057 D3 -0.00498 0.00000 -0.00001 0.00002 0.00000 -0.00497 D4 3.13797 0.00000 -0.00000 0.00002 0.00002 3.13799 D5 -2.88989 -0.00000 0.00000 0.00000 0.00001 -2.88989 D6 -0.81294 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-0.00000 0.00000 0.00000 -3.14099 D115 3.13997 0.00000 -0.00000 0.00000 0.00000 3.13997 D116 -0.00103 0.00000 -0.00000 0.00000 0.00000 -0.00103 D117 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13898 -0.00000 0.00000 -0.00001 -0.00001 3.13898 D120 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D121 0.00058 0.00000 -0.00000 0.00000 0.00000 0.00059 D122 3.14076 -0.00000 -0.00000 -0.00000 -0.00000 3.14076 D123 3.14159 0.00000 -0.00000 0.00001 0.00001 3.14159 D124 -0.00142 0.00000 -0.00000 -0.00000 -0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000360 0.000006 NO RMS Displacement 0.000089 0.000004 NO Predicted change in Energy=-9.417196D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746879 -1.564209 2.599561 2 9 0 -3.557584 -0.955772 1.729743 3 9 0 -6.923232 -0.957184 -1.512926 4 8 0 -0.782859 0.323449 -1.210115 5 7 0 -2.190874 1.985894 0.815843 6 7 0 1.565305 -1.041171 0.233462 7 7 0 -1.983183 2.729270 -0.292004 8 7 0 -3.806709 3.454553 0.811552 9 7 0 8.667525 0.760304 -1.745482 10 6 0 -1.504054 -0.181411 -0.113247 11 6 0 -0.862958 -1.542788 0.272681 12 6 0 -1.381187 0.814013 1.059908 13 6 0 -2.968636 -0.394000 -0.487113 14 6 0 -0.774575 -2.470528 -0.935715 15 6 0 0.493550 -1.360747 0.886877 16 6 0 -3.929628 -0.773370 0.442854 17 6 0 -3.407240 -0.212935 -1.795960 18 6 0 2.658487 -0.932452 1.061710 19 6 0 -5.260545 -0.969343 0.133629 20 6 0 -4.733961 -0.399065 -2.159543 21 6 0 -3.286575 2.421510 1.450019 22 6 0 2.399178 -1.179624 2.382573 23 6 0 -5.637117 -0.774479 -1.183058 24 6 0 3.955949 -0.572924 0.480375 25 6 0 -2.977236 3.597025 -0.246699 26 6 0 5.120916 -0.527751 1.253895 27 6 0 4.037546 -0.266563 -0.881953 28 6 0 6.333069 -0.184529 0.687867 29 6 0 5.244995 0.077277 -1.459699 30 6 0 6.401461 0.120465 -0.675787 31 6 0 7.651551 0.473612 -1.265674 32 1 0 -1.516172 -1.984560 1.025771 33 1 0 -0.338913 1.115926 1.145588 34 1 0 -1.705509 0.376890 1.999054 35 1 0 -0.101742 -2.047506 -1.677273 36 1 0 -1.756316 -2.607002 -1.386039 37 1 0 -0.393785 -3.444163 -0.632808 38 1 0 -1.027247 1.259466 -1.300589 39 1 0 -2.679542 0.075222 -2.539601 40 1 0 -5.971733 -1.259306 0.891342 41 1 0 -5.066905 -0.257728 -3.176742 42 1 0 -3.653866 1.967846 2.355259 43 1 0 3.073902 -1.158446 3.220835 44 1 0 -3.099344 4.356373 -1.000719 45 1 0 5.085729 -0.766899 2.307134 46 1 0 3.138021 -0.301546 -1.477882 47 1 0 7.227664 -0.153288 1.292513 48 1 0 5.299096 0.313012 -2.512635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433416 0.000000 3 F 8.724198 4.673595 0.000000 4 O 4.518515 4.240080 6.279801 0.000000 5 N 4.941181 3.369943 6.039875 2.975019 0.000000 6 N 2.557698 5.337616 8.666729 3.075707 4.859133 7 N 5.852208 4.488401 6.283684 2.841070 1.350210 8 N 7.008574 4.511775 5.880421 4.799440 2.183552 9 N 9.328419 12.824797 15.686796 9.475612 11.223515 10 C 3.786576 2.865874 5.650523 1.406459 2.456041 11 C 2.829559 3.119075 6.344939 2.384941 3.809198 12 C 3.543323 2.884012 6.361673 2.398261 1.445153 13 C 4.970110 2.361546 4.124112 2.411449 2.822500 14 C 3.954038 4.140566 6.358409 2.807431 4.993351 15 C 1.743232 4.157657 7.805804 2.977098 4.290826 16 C 5.210233 1.351951 3.580577 3.719876 3.282671 17 C 6.197035 3.606243 3.605027 2.741952 3.624349 18 C 2.533446 6.251907 9.921628 4.310607 5.665112 19 C 6.521029 2.334061 2.340047 4.850426 4.315289 20 C 7.351615 4.101260 2.350004 4.127306 4.583475 21 C 5.785858 3.399666 5.780994 4.212692 1.338843 22 C 1.710287 5.996608 10.106024 5.029114 5.791695 23 C 7.462391 3.583537 1.340257 4.976947 4.846840 24 C 3.971363 7.626315 11.066955 5.110532 6.666598 25 C 6.971984 4.997108 6.157519 4.057064 2.084011 26 C 4.692256 8.702068 12.365323 6.453715 7.744196 27 C 4.963196 8.061139 11.000625 4.867453 6.837345 28 C 6.063301 9.975237 13.459942 7.382196 8.796859 29 C 6.277350 9.419402 12.212236 6.038039 8.007063 30 C 6.748358 10.301818 13.394387 7.207022 8.918129 31 C 8.171124 11.690183 14.646933 8.435929 10.173153 32 H 2.788352 2.391933 6.061088 3.296034 4.032840 33 H 3.236681 3.872081 7.397212 2.524766 2.072519 34 H 3.184756 2.297542 6.429495 3.339597 2.055350 35 H 4.386917 4.974181 6.910032 2.510693 5.181545 36 H 4.820624 3.959700 5.425406 3.092912 5.111929 37 H 3.909419 4.667264 7.042254 3.831391 5.900308 38 H 5.131455 4.526897 6.302481 0.971617 2.522104 39 H 6.390546 4.478974 4.486517 2.329497 3.892104 40 H 6.939072 2.573551 2.603293 5.817702 4.983164 41 H 8.298955 5.180629 2.589107 4.749573 5.407969 42 H 5.648154 2.991335 5.848711 4.864013 2.123788 43 H 2.442471 6.800077 11.063078 6.058377 6.587013 44 H 7.925196 5.990350 6.566457 4.655581 3.121600 45 H 4.421181 8.664636 12.603342 6.928220 7.921539 46 H 4.892589 7.453053 10.082654 3.979398 6.236239 47 H 6.760152 10.823896 14.448689 8.405885 9.670169 48 H 7.097971 9.901938 12.328752 6.219875 8.365223 6 7 8 9 10 6 N 0.000000 7 N 5.204239 0.000000 8 N 7.028816 2.251471 0.000000 9 N 7.589668 10.928266 13.015526 0.000000 10 C 3.206300 2.955263 4.402011 10.344663 0.000000 11 C 2.479842 4.452444 5.824901 10.010361 1.553479 12 C 3.578622 2.420387 3.594063 10.433107 1.543456 13 C 4.636235 3.280854 4.147320 11.760789 1.526423 14 C 2.980784 5.377080 6.881378 10.012355 2.539419 15 C 1.295276 4.924653 6.456394 8.845454 2.526165 16 C 5.505438 4.073960 4.245749 12.877471 2.557943 17 C 5.434218 3.598109 4.517650 12.114029 2.540596 18 C 1.375813 6.065133 7.817106 6.845020 4.389913 19 C 6.826958 4.960041 4.705749 14.160292 3.846168 20 C 6.769012 4.565190 4.953542 13.457913 3.829752 21 C 6.083659 2.197315 1.321119 12.484845 3.520849 22 C 2.309371 6.452743 7.902957 7.752183 4.739280 23 C 7.345238 5.140182 5.021313 14.397731 4.310270 24 C 2.448551 6.839177 8.751520 5.378744 5.506116 25 C 6.509845 1.320300 1.352117 12.078650 4.057665 26 C 3.734602 7.966568 9.785545 4.820144 6.773423 27 C 2.820663 6.750720 8.845733 4.820462 5.595310 28 C 4.865378 8.866252 10.773733 3.501940 7.877963 29 C 4.202123 7.787370 9.924612 3.501701 6.886909 30 C 5.056139 8.789505 10.841359 2.586250 7.931252 31 C 6.448595 9.943044 12.020507 1.159574 9.251068 32 H 3.318620 4.916789 5.905624 10.905128 2.132805 33 H 3.018458 2.715359 4.195994 9.465764 2.150651 34 H 3.978245 3.295413 3.911166 11.034872 2.194106 35 H 2.728124 5.317553 7.084750 9.208067 2.809798 36 H 4.013449 5.451988 6.765794 10.960128 2.750841 37 H 3.219135 6.383855 7.831124 10.051017 3.485426 38 H 3.790457 2.022716 4.123707 9.717803 1.926979 39 H 5.191814 3.546911 4.890871 11.395433 2.708288 40 H 7.568840 5.763470 5.187887 15.011314 4.704382 41 H 7.498632 5.172350 5.592461 13.846280 4.699439 42 H 6.387171 3.221638 2.148648 13.041891 3.915931 43 H 3.348734 7.282066 8.627121 7.722340 5.747033 44 H 7.239864 2.096559 2.144288 12.326622 4.891220 45 H 4.094964 8.303507 9.956550 5.620081 7.044593 46 H 2.439094 6.067856 8.220648 5.636892 4.839992 47 H 5.828571 9.780569 11.619175 3.483858 8.844199 48 H 4.828670 7.987558 10.189955 3.483519 7.230794 11 12 13 14 15 11 C 0.000000 12 C 2.538267 0.000000 13 C 2.516124 2.524394 0.000000 14 C 1.526019 3.890848 3.054032 0.000000 15 C 1.500163 2.876484 3.848270 2.482257 0.000000 16 C 3.166296 3.065142 1.390060 3.838640 4.484047 17 C 3.538525 3.649040 1.392206 3.573187 4.871473 18 C 3.660006 4.401035 5.861168 4.259260 2.213810 19 C 4.436998 4.368955 2.443192 4.849843 5.816372 20 C 4.712588 4.803907 2.431753 4.633082 6.126368 21 C 4.793298 2.523240 3.432297 5.994489 5.376983 22 C 3.901930 4.473834 6.137241 4.769715 2.429265 23 C 5.049958 5.066275 2.783863 5.155780 6.497185 24 C 4.919922 5.544770 6.994135 5.289998 3.574090 25 C 5.581900 3.464065 3.998269 6.491660 6.157179 26 C 6.148156 6.641935 8.275859 6.582218 4.716047 27 C 5.193926 5.856717 7.018456 5.293095 4.109246 28 C 7.334852 7.787506 9.377962 7.640709 5.960124 29 C 6.552315 7.127235 8.284428 6.557522 5.490953 30 C 7.512509 8.003953 9.386106 7.633892 6.288030 31 C 8.884215 9.333518 10.683973 8.931766 7.696450 32 H 1.090411 2.802034 2.632176 2.152571 2.108890 33 H 2.846990 1.088497 3.443985 4.169445 2.625612 34 H 2.715772 1.085476 2.893232 4.193721 3.015324 35 H 2.153255 4.161421 3.517050 1.086996 2.720455 36 H 2.163791 4.222170 2.678650 1.088683 3.432375 37 H 2.157605 4.687463 3.994317 1.088448 2.727165 38 H 3.217887 2.428095 2.676692 3.756305 3.736756 39 H 3.718450 3.897179 2.125195 3.561206 4.885824 40 H 5.153901 5.039860 3.415770 5.640536 6.466080 41 H 5.587761 5.716848 3.414002 5.323793 6.974834 42 H 4.944781 2.859080 3.758582 6.230569 5.516950 43 H 4.933376 5.329918 7.130605 5.814572 3.485183 44 H 6.436076 4.443710 4.779845 7.212166 7.011232 45 H 6.334657 6.773172 8.533444 6.910977 4.843335 46 H 4.540152 5.301706 6.187199 4.506310 3.702326 47 H 8.272178 8.666146 10.353238 8.623829 6.853524 48 H 7.012338 7.592117 8.541546 6.864711 6.119757 16 17 18 19 20 16 C 0.000000 17 C 2.366276 0.000000 18 C 6.619029 6.743665 0.000000 19 C 1.380349 2.780325 7.973315 0.000000 20 C 2.749459 1.388174 8.081414 2.420981 0.000000 21 C 3.411035 4.182252 6.836930 4.138517 4.804114 22 C 6.631843 7.218664 1.368581 7.985820 8.492454 23 C 2.357776 2.379775 8.595404 1.383273 1.382081 24 C 7.888214 7.715429 1.466499 9.231530 9.083718 25 C 4.525802 4.135324 7.347752 5.119557 4.765899 26 C 9.090130 9.062569 2.502854 10.451063 10.430087 27 C 8.092455 7.500875 2.474477 9.379755 8.865051 28 C 10.282496 10.052056 3.768515 11.633358 11.429477 29 C 9.408348 8.663629 3.750611 10.677101 10.014801 30 C 10.429847 9.878085 4.258801 11.740751 11.245847 31 C 11.772755 11.092764 5.685458 13.067609 12.448353 32 H 2.762525 3.831052 4.305345 3.980818 4.797310 33 H 4.117828 4.453448 3.631431 5.440116 5.703993 34 H 2.948146 4.200704 4.651607 4.234435 5.202650 35 H 4.557529 3.782334 4.045272 5.572706 4.940384 36 H 3.380879 2.936859 5.318465 4.155832 3.786775 37 H 4.559865 4.568880 4.300749 5.513393 5.517306 38 H 3.949156 2.842133 4.895875 4.994535 4.150693 39 H 3.343331 1.079621 6.517622 3.859903 2.142436 40 H 2.146501 3.859159 8.638087 1.078887 3.402940 41 H 3.828937 2.159411 8.837499 3.391527 1.079593 42 H 3.353745 4.695663 7.066173 4.017977 5.210789 43 H 7.544197 8.250298 2.210309 8.889860 9.512511 44 H 5.393286 4.648202 8.085660 5.858394 5.160333 45 H 9.206099 9.448428 2.733130 10.574048 10.794111 46 H 7.339176 6.553584 2.660361 8.577810 7.902042 47 H 11.206765 11.074448 4.640878 12.568386 12.452211 48 H 9.751128 8.751602 4.615186 10.961440 10.064491 21 22 23 24 25 21 C 0.000000 22 C 6.794528 0.000000 23 C 4.761563 8.801131 0.000000 24 C 7.896898 2.531793 9.738303 0.000000 25 C 2.087194 7.657367 5.202094 8.123187 0.000000 26 C 8.911931 3.017732 11.033353 1.399114 9.211168 27 C 8.142885 3.764978 9.692664 1.398733 8.033556 28 C 9.995493 4.397470 12.129871 2.417562 10.092341 29 C 9.313945 4.943838 10.918900 2.418324 9.025800 30 C 10.181941 5.202122 12.082450 2.792495 10.011521 31 C 11.437303 6.605325 13.347406 4.219171 11.124978 32 H 4.767364 4.221232 4.829638 5.677524 5.908297 33 H 3.238200 3.781114 6.088283 4.662678 3.880085 34 H 2.642288 4.406617 5.187392 5.938067 4.126738 35 H 6.316266 4.846665 5.701335 4.826457 6.494284 36 H 5.972508 5.788607 4.296505 6.344363 6.424849 37 H 6.863856 4.692686 5.909527 5.329482 7.510101 38 H 3.744430 5.590637 5.040004 5.600154 3.221385 39 H 4.668043 7.183024 3.362953 7.319159 4.212971 40 H 4.590272 8.503074 2.156424 9.959864 5.817741 41 H 5.635140 9.354051 2.137042 9.740932 5.273613 42 H 1.077114 6.822511 4.896256 8.238931 3.143603 43 H 7.510496 1.076283 9.768498 2.937850 8.441242 44 H 3.128077 8.504568 5.727057 8.733200 1.077064 45 H 8.999783 2.719116 11.276566 2.156636 9.517211 46 H 7.567237 4.027409 8.792817 2.139492 7.356020 47 H 10.826062 5.055281 13.115522 3.397025 10.980619 48 H 9.688248 5.882223 11.070283 3.398093 9.187866 26 27 28 29 30 26 C 0.000000 27 C 2.409099 0.000000 28 C 1.381125 2.782174 0.000000 29 C 2.782993 1.382010 2.421671 0.000000 30 C 2.404923 2.404244 1.399018 1.397783 0.000000 31 C 3.708783 3.708927 2.447012 2.446680 1.426676 32 H 6.798917 6.118391 8.060080 7.492804 8.367517 33 H 5.702906 5.017528 6.812932 6.248708 7.052730 34 H 6.926305 6.457314 8.164137 7.769314 8.540696 35 H 6.178799 4.575805 7.104320 5.757572 6.927822 36 H 7.654335 6.269018 8.695264 7.498608 8.630924 37 H 6.517441 5.458563 7.590782 6.699263 7.673578 38 H 6.893434 5.306237 7.759725 6.384662 7.541446 39 H 8.694902 6.927040 9.576596 7.997779 9.270408 40 H 11.122656 10.213510 12.353328 11.538147 12.548132 41 H 11.112837 9.389204 12.037441 10.459242 11.743987 42 H 9.189004 8.638862 10.351415 9.864983 10.663473 43 H 2.908074 4.307776 4.241063 5.305475 5.281281 44 H 9.823982 8.504166 10.603846 9.388787 10.407392 45 H 1.080621 3.394010 2.125332 3.863552 3.378814 46 H 3.383142 1.079584 3.861671 2.140836 3.386959 47 H 2.140117 3.862381 1.080218 3.399825 2.152152 48 H 3.863338 2.141621 3.399980 1.080357 2.150882 31 32 33 34 35 31 C 0.000000 32 H 9.764245 0.000000 33 H 8.371038 3.318630 0.000000 34 H 9.910720 2.561166 1.772614 0.000000 35 H 8.163272 3.051396 4.246421 4.686698 0.000000 36 H 9.900133 2.502385 4.719995 4.512765 1.770725 37 H 8.970893 2.478120 4.894907 4.821593 1.768289 38 H 8.714375 4.021778 2.545229 3.482330 3.454636 39 H 10.416962 4.278786 4.488009 4.651789 3.448860 40 H 13.901425 4.516203 6.118417 4.701578 6.455683 41 H 12.882009 5.766348 6.551593 6.204079 5.486762 42 H 11.964796 4.686020 3.630149 2.540496 6.708349 43 H 6.614171 5.154566 4.596382 5.166505 5.904795 44 H 11.433625 6.842552 4.767296 5.174718 7.103028 45 H 4.570259 6.834449 5.858410 6.893771 6.665231 46 H 4.584524 5.546380 4.580491 6.000762 3.685674 47 H 2.667771 8.937526 7.673694 8.976740 8.131905 48 H 2.667349 8.015425 6.768635 8.332101 5.953060 36 37 38 39 40 36 H 0.000000 37 H 1.767678 0.000000 38 H 3.935532 4.792841 0.000000 39 H 3.062250 4.609404 2.380685 0.000000 40 H 4.977197 6.181435 5.966298 4.938711 0.000000 41 H 4.436858 6.201855 4.705386 2.493252 4.286162 42 H 6.207032 6.989028 4.556990 5.337696 4.234392 43 H 6.830272 5.665680 6.565744 8.234481 9.341318 44 H 7.102167 8.264609 3.738227 4.568659 6.585314 45 H 7.989937 6.770235 7.381755 9.192358 11.158603 46 H 5.410923 4.802483 4.451702 5.925642 9.461403 47 H 9.690575 8.521925 8.767189 10.624972 13.251728 48 H 7.718454 7.075239 6.510565 7.982226 11.878167 41 42 43 44 45 41 H 0.000000 42 H 6.128042 0.000000 43 H 10.392932 7.468988 0.000000 44 H 5.467750 4.156338 9.292132 0.000000 45 H 11.550244 9.157602 2.244016 10.207117 0.000000 46 H 8.379072 8.122367 4.776645 7.799270 4.282111 47 H 13.082109 11.137160 4.688551 11.499698 2.448236 48 H 10.402921 10.324263 6.323714 9.442906 4.943876 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473589 4.291382 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900888 0.0620267 0.0603178 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3725820434 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3327662494 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125083.chk" B after Tr= -0.000004 0.000001 -0.000003 Rot= 1.000000 0.000004 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3452. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2385 899. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3452. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2739 33. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55927188 A.U. after 5 cycles NFock= 5 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 0.000002547 -0.000003427 -0.000000727 2 9 0.000001240 -0.000003146 -0.000000429 3 9 -0.000000337 -0.000000067 -0.000000886 4 8 -0.000000474 -0.000000073 0.000001480 5 7 -0.000000750 0.000000428 0.000004365 6 7 -0.000000518 -0.000000452 -0.000002119 7 7 -0.000000682 0.000000573 0.000004581 8 7 -0.000002690 -0.000002099 0.000006006 9 7 0.000000367 0.000004597 0.000000721 10 6 -0.000000718 0.000000134 -0.000000648 11 6 0.000000980 -0.000001918 -0.000002984 12 6 -0.000000879 -0.000003718 -0.000000050 13 6 0.000000964 -0.000000848 0.000001538 14 6 0.000000407 0.000002710 -0.000002036 15 6 -0.000000903 -0.000001393 -0.000002640 16 6 0.000001221 -0.000001399 -0.000002541 17 6 -0.000000546 0.000001411 -0.000000287 18 6 0.000003091 -0.000000083 -0.000000707 19 6 -0.000001098 -0.000001940 -0.000001473 20 6 0.000000377 0.000001977 -0.000000293 21 6 -0.000001763 -0.000001814 0.000002057 22 6 -0.000000802 -0.000002076 -0.000002835 23 6 0.000000519 -0.000000316 0.000001698 24 6 -0.000001289 0.000000518 -0.000001456 25 6 0.000000892 -0.000002101 0.000004699 26 6 -0.000000720 -0.000000434 -0.000000870 27 6 0.000000061 0.000001733 0.000002186 28 6 0.000001373 0.000001432 -0.000002255 29 6 0.000000210 0.000003850 -0.000001663 30 6 -0.000000166 0.000001983 0.000001727 31 6 -0.000000843 0.000004561 -0.000001000 32 1 0.000000464 -0.000001500 -0.000002730 33 1 -0.000000268 -0.000001676 0.000001118 34 1 0.000000220 -0.000002304 0.000001992 35 1 0.000000475 0.000002006 -0.000002542 36 1 0.000000290 0.000001290 -0.000003387 37 1 0.000001083 0.000000450 -0.000004311 38 1 0.000000047 0.000001998 0.000001677 39 1 -0.000000554 0.000002468 0.000000116 40 1 0.000000516 -0.000002872 -0.000001164 41 1 0.000000090 0.000002744 0.000000326 42 1 0.000000241 -0.000004369 0.000003294 43 1 0.000000118 -0.000003640 -0.000001405 44 1 -0.000001661 0.000000445 0.000006556 45 1 0.000000518 -0.000001591 -0.000001495 46 1 -0.000000269 0.000002894 -0.000000930 47 1 -0.000000129 0.000000307 -0.000000811 48 1 -0.000000254 0.000004746 0.000000538 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006556 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 0.000002013 RMS 0.000000531 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= -1.17D-09 DEPred=-9.42D-10 R= 1.24D+00 Trust test= 1.24D+00 RLast= 3.32D-04 DXMaxT set to 5.05D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00087 0.00252 0.00382 0.00596 0.00627 Eigenvalues --- 0.00780 0.00996 0.01351 0.01379 0.01590 Eigenvalues --- 0.01777 0.01853 0.01911 0.02110 0.02118 Eigenvalues --- 0.02180 0.02186 0.02193 0.02221 0.02225 Eigenvalues --- 0.02228 0.02240 0.02256 0.02259 0.02284 Eigenvalues --- 0.02293 0.02315 0.02320 0.02332 0.02376 Eigenvalues --- 0.02416 0.02483 0.02537 0.02581 0.03279 Eigenvalues --- 0.03980 0.04733 0.04929 0.05173 0.05574 Eigenvalues --- 0.05668 0.05745 0.05969 0.06148 0.06288 Eigenvalues --- 0.07329 0.07919 0.08266 0.09248 0.12874 Eigenvalues --- 0.15280 0.15461 0.15866 0.15975 0.15995 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16010 Eigenvalues --- 0.16023 0.16051 0.16076 0.16658 0.17040 Eigenvalues --- 0.17910 0.19200 0.19877 0.21928 0.22322 Eigenvalues --- 0.22586 0.22791 0.23400 0.23643 0.23966 Eigenvalues --- 0.24409 0.24526 0.24767 0.24957 0.25069 Eigenvalues --- 0.25086 0.25532 0.25906 0.26674 0.27290 Eigenvalues --- 0.28048 0.29283 0.29367 0.29814 0.30438 Eigenvalues --- 0.32098 0.32952 0.33475 0.34517 0.34939 Eigenvalues --- 0.34975 0.35061 0.35220 0.35340 0.35878 Eigenvalues --- 0.35933 0.35943 0.35964 0.36028 0.36066 Eigenvalues --- 0.36156 0.36316 0.36365 0.36499 0.36600 Eigenvalues --- 0.38225 0.41330 0.41906 0.42191 0.42907 Eigenvalues --- 0.43494 0.45186 0.45415 0.46169 0.47114 Eigenvalues --- 0.47278 0.47387 0.47996 0.48133 0.48318 Eigenvalues --- 0.48741 0.49579 0.50589 0.52450 0.52838 Eigenvalues --- 0.53735 0.55438 0.55708 0.57464 0.61920 Eigenvalues --- 0.64757 0.65929 1.28687 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-2.46884210D-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= 8.71061876D-04 Quartic linear search produced a step of 0.21171. Iteration 1 RMS(Cart)= 0.00003721 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29423 0.00000 0.00000 0.00000 0.00001 3.29424 R2 3.23197 -0.00000 -0.00000 -0.00000 -0.00000 3.23197 R3 2.55482 0.00000 0.00000 0.00000 0.00000 2.55482 R4 2.53272 0.00000 -0.00000 0.00000 -0.00000 2.53272 R5 2.65782 -0.00000 -0.00000 -0.00000 -0.00000 2.65782 R6 1.83609 0.00000 -0.00000 0.00000 -0.00000 1.83609 R7 2.55153 -0.00000 -0.00000 -0.00000 -0.00000 2.55153 R8 2.73094 0.00000 -0.00000 0.00000 0.00000 2.73094 R9 2.53005 0.00000 0.00000 0.00000 0.00000 2.53005 R10 2.44772 0.00000 0.00000 0.00000 0.00000 2.44772 R11 2.59991 0.00000 0.00000 0.00000 0.00000 2.59991 R12 2.49501 -0.00000 0.00000 -0.00000 -0.00000 2.49500 R13 2.49655 -0.00000 -0.00000 -0.00000 -0.00000 2.49655 R14 2.55513 0.00000 0.00000 0.00000 0.00000 2.55513 R15 2.19128 0.00000 0.00000 0.00000 0.00000 2.19128 R16 2.93565 0.00000 0.00000 0.00000 0.00000 2.93565 R17 2.91671 0.00000 -0.00000 0.00000 0.00000 2.91671 R18 2.88452 -0.00000 0.00000 -0.00000 -0.00000 2.88452 R19 2.88376 -0.00000 0.00000 -0.00000 -0.00000 2.88376 R20 2.83490 -0.00000 -0.00000 0.00000 -0.00000 2.83490 R21 2.06058 -0.00000 -0.00000 -0.00000 -0.00000 2.06058 R22 2.05696 -0.00000 -0.00000 -0.00000 -0.00000 2.05696 R23 2.05125 0.00000 -0.00000 0.00000 0.00000 2.05125 R24 2.62683 -0.00000 -0.00000 -0.00000 -0.00000 2.62683 R25 2.63089 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 -0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05731 0.00000 -0.00000 0.00000 -0.00000 2.05731 R28 2.05687 0.00000 -0.00000 0.00000 0.00000 2.05687 R29 2.60848 0.00000 -0.00000 0.00000 -0.00000 2.60848 R30 2.62327 -0.00000 -0.00000 -0.00000 -0.00000 2.62327 R31 2.04019 0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58624 -0.00000 -0.00000 -0.00000 -0.00000 2.58624 R33 2.77128 -0.00000 -0.00000 -0.00000 -0.00000 2.77128 R34 2.61401 -0.00000 0.00000 -0.00000 -0.00000 2.61401 R35 2.03880 -0.00000 0.00000 -0.00000 0.00000 2.03880 R36 2.61176 0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04014 -0.00000 0.00000 -0.00000 -0.00000 2.04014 R38 2.03545 0.00000 -0.00000 0.00000 -0.00000 2.03545 R39 2.03388 -0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R41 2.64322 -0.00000 0.00000 -0.00000 -0.00000 2.64322 R42 2.03536 -0.00000 -0.00000 -0.00000 -0.00000 2.03535 R43 2.60995 0.00000 0.00000 0.00000 0.00000 2.60995 R44 2.04208 -0.00000 -0.00000 -0.00000 -0.00000 2.04208 R45 2.61162 0.00000 -0.00000 0.00000 0.00000 2.61162 R46 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R47 2.64376 -0.00000 0.00000 -0.00000 -0.00000 2.64376 R48 2.04132 -0.00000 -0.00000 -0.00000 -0.00000 2.04132 R49 2.64143 0.00000 0.00000 0.00000 0.00000 2.64143 R50 2.04158 -0.00000 -0.00000 -0.00000 -0.00000 2.04158 R51 2.69603 0.00000 -0.00000 0.00000 -0.00000 2.69603 A1 1.56030 0.00000 -0.00000 0.00000 -0.00000 1.56030 A2 1.86445 0.00000 -0.00000 0.00000 0.00000 1.86445 A3 2.09306 -0.00000 -0.00000 -0.00000 -0.00000 2.09305 A4 1.91283 -0.00000 -0.00000 0.00000 0.00000 1.91283 A5 2.26839 0.00000 0.00000 -0.00000 -0.00000 2.26839 A6 1.95332 0.00000 -0.00000 0.00000 0.00000 1.95332 A7 1.79044 -0.00000 0.00000 -0.00000 -0.00000 1.79044 A8 1.79170 -0.00000 -0.00000 -0.00000 -0.00001 1.79169 A9 1.87203 -0.00000 -0.00000 -0.00001 -0.00001 1.87202 A10 1.89700 0.00000 -0.00000 0.00000 0.00000 1.89700 A11 1.92941 0.00000 0.00000 0.00001 0.00001 1.92942 A12 1.92144 0.00000 0.00000 0.00000 0.00000 1.92144 A13 1.91215 -0.00000 -0.00000 -0.00001 -0.00001 1.91214 A14 1.93090 -0.00000 -0.00000 0.00000 0.00000 1.93090 A15 1.93901 -0.00000 0.00000 -0.00000 -0.00000 1.93901 A16 1.94823 0.00000 -0.00000 0.00000 -0.00000 1.94823 A17 1.85396 -0.00000 0.00000 -0.00000 -0.00000 1.85396 A18 1.92368 -0.00000 -0.00000 -0.00000 -0.00000 1.92368 A19 1.91271 0.00000 0.00000 -0.00000 0.00000 1.91271 A20 1.88398 0.00000 0.00000 0.00000 0.00001 1.88398 A21 1.92838 0.00000 -0.00000 0.00001 0.00001 1.92839 A22 1.90166 -0.00000 -0.00000 -0.00001 -0.00001 1.90166 A23 1.88102 -0.00000 0.00000 -0.00000 -0.00000 1.88102 A24 1.89119 -0.00000 0.00000 -0.00000 -0.00000 1.89118 A25 1.95424 0.00000 0.00000 0.00001 0.00001 1.95425 A26 1.90677 0.00000 -0.00000 -0.00000 -0.00000 1.90676 A27 2.13823 -0.00000 0.00000 -0.00000 -0.00000 2.13823 A28 2.11114 0.00000 -0.00000 0.00001 0.00000 2.11114 A29 2.03381 -0.00000 -0.00000 -0.00000 -0.00000 2.03381 A30 1.91715 0.00000 0.00000 0.00000 0.00000 1.91715 A31 1.93000 0.00000 -0.00000 0.00000 0.00000 1.93000 A32 1.92166 -0.00000 -0.00000 -0.00000 -0.00000 1.92166 A33 1.90157 -0.00000 0.00000 0.00000 0.00000 1.90157 A34 1.89802 -0.00000 -0.00000 -0.00000 -0.00000 1.89802 A35 1.89490 0.00000 0.00000 -0.00000 -0.00000 1.89490 A36 1.98687 -0.00000 0.00000 -0.00000 -0.00000 1.98687 A37 2.11705 0.00000 0.00000 0.00000 0.00001 2.11705 A38 2.17925 -0.00000 -0.00000 -0.00000 -0.00000 2.17925 A39 2.07532 -0.00000 -0.00000 -0.00000 -0.00000 2.07531 A40 2.04814 0.00000 -0.00000 0.00000 0.00000 2.04814 A41 2.15970 0.00000 0.00000 0.00000 0.00000 2.15970 A42 2.12927 -0.00000 0.00000 -0.00000 -0.00000 2.12927 A43 2.06000 0.00000 -0.00000 0.00000 0.00000 2.06000 A44 2.09390 -0.00000 -0.00000 -0.00000 -0.00000 2.09390 A45 2.00005 -0.00000 0.00000 -0.00000 -0.00000 2.00005 A46 2.07569 0.00000 0.00000 0.00000 0.00000 2.07570 A47 2.20744 0.00000 -0.00000 0.00000 -0.00000 2.20744 A48 2.04398 -0.00000 0.00000 -0.00000 -0.00000 2.04398 A49 2.11345 0.00000 0.00000 0.00000 0.00000 2.11345 A50 2.12576 0.00000 -0.00000 -0.00000 -0.00000 2.12576 A51 2.06680 0.00000 0.00000 0.00000 0.00000 2.06680 A52 2.12230 -0.00000 -0.00000 -0.00000 -0.00000 2.12230 A53 2.09408 0.00000 0.00000 0.00000 0.00000 2.09409 A54 1.92592 0.00000 0.00000 0.00000 0.00000 1.92593 A55 2.14138 -0.00000 -0.00000 -0.00000 -0.00001 2.14137 A56 2.21586 0.00000 0.00000 0.00000 0.00001 2.21587 A57 1.92422 0.00000 0.00000 0.00000 0.00000 1.92422 A58 2.10744 -0.00000 -0.00000 -0.00000 -0.00001 2.10744 A59 2.25152 0.00000 0.00000 0.00000 0.00000 2.25153 A60 2.06725 0.00000 -0.00000 0.00000 0.00000 2.06725 A61 2.08313 -0.00000 0.00000 -0.00000 0.00000 2.08313 A62 2.13281 -0.00000 -0.00000 -0.00000 -0.00000 2.13281 A63 2.12401 0.00000 -0.00000 0.00000 0.00000 2.12401 A64 2.08449 -0.00000 -0.00000 0.00000 0.00000 2.08449 A65 2.07468 -0.00000 0.00000 -0.00000 -0.00000 2.07468 A66 2.00367 0.00000 0.00000 0.00000 0.00001 2.00367 A67 2.12316 -0.00000 -0.00000 -0.00000 -0.00000 2.12316 A68 2.15634 -0.00000 -0.00000 -0.00000 -0.00000 2.15634 A69 2.10856 0.00000 -0.00000 0.00000 0.00000 2.10856 A70 2.09971 0.00000 0.00000 0.00000 0.00000 2.09971 A71 2.07490 -0.00000 0.00000 -0.00000 -0.00000 2.07490 A72 2.10904 0.00000 0.00000 0.00000 0.00000 2.10904 A73 2.07365 -0.00000 0.00000 0.00000 0.00000 2.07365 A74 2.10049 -0.00000 -0.00000 -0.00000 -0.00000 2.10049 A75 2.09042 0.00000 -0.00000 0.00000 -0.00000 2.09042 A76 2.09975 -0.00000 0.00000 -0.00000 -0.00000 2.09975 A77 2.09302 0.00000 0.00000 0.00000 0.00000 2.09302 A78 2.08989 -0.00000 -0.00000 -0.00000 -0.00000 2.08988 A79 2.10073 0.00000 0.00000 0.00000 0.00000 2.10073 A80 2.09257 -0.00000 0.00000 0.00000 0.00000 2.09257 A81 2.09378 -0.00000 0.00000 0.00000 0.00000 2.09378 A82 2.09418 0.00000 -0.00000 -0.00000 -0.00000 2.09418 A83 2.09522 -0.00000 -0.00000 0.00000 -0.00000 2.09522 A84 3.14186 -0.00000 0.00000 -0.00001 -0.00001 3.14185 A85 3.14201 0.00000 0.00000 0.00000 0.00001 3.14202 D1 0.00567 0.00000 -0.00000 0.00002 0.00002 0.00568 D2 -3.13057 0.00000 -0.00000 0.00002 0.00001 -3.13056 D3 -0.00497 -0.00000 0.00000 -0.00002 -0.00001 -0.00499 D4 3.13799 -0.00000 0.00000 -0.00000 0.00000 3.13799 D5 -2.88989 -0.00000 0.00000 0.00001 0.00001 -2.88987 D6 -0.81292 0.00000 0.00000 0.00001 0.00002 -0.81291 D7 1.30948 0.00000 0.00000 0.00002 0.00002 1.30950 D8 3.02684 -0.00000 -0.00001 -0.00003 -0.00004 3.02680 D9 0.01444 -0.00000 0.00000 -0.00001 -0.00001 0.01443 D10 -1.01127 -0.00000 -0.00001 -0.00004 -0.00004 -1.01132 D11 1.06455 -0.00000 -0.00001 -0.00004 -0.00005 1.06450 D12 3.13165 -0.00000 -0.00001 -0.00005 -0.00006 3.13159 D13 1.97128 -0.00000 -0.00002 -0.00006 -0.00009 1.97119 D14 -2.23609 -0.00000 -0.00002 -0.00006 -0.00009 -2.23618 D15 -0.16899 -0.00000 -0.00002 -0.00007 -0.00010 -0.16908 D16 -0.02081 0.00000 -0.00000 0.00001 0.00001 -0.02080 D17 3.12727 0.00000 0.00000 0.00001 0.00001 3.12728 D18 -3.01618 0.00000 0.00001 0.00004 0.00005 -3.01613 D19 0.13190 0.00000 0.00002 0.00003 0.00005 0.13195 D20 -0.00463 -0.00000 0.00000 -0.00002 -0.00001 -0.00465 D21 3.13138 -0.00000 0.00000 -0.00001 -0.00001 3.13137 D22 0.00066 0.00000 -0.00000 0.00000 0.00000 0.00066 D23 -3.13923 0.00000 -0.00000 0.00000 0.00000 -3.13923 D24 -0.00383 0.00000 -0.00000 0.00001 0.00000 -0.00382 D25 3.13250 0.00000 -0.00000 0.00000 0.00000 3.13250 D26 0.01704 -0.00000 0.00000 -0.00001 -0.00001 0.01704 D27 -3.13138 -0.00000 -0.00000 -0.00001 -0.00001 -3.13139 D28 -0.00810 0.00000 -0.00000 0.00000 0.00000 -0.00810 D29 3.13887 0.00000 -0.00000 0.00001 0.00000 3.13888 D30 -0.92554 -0.00000 -0.00000 -0.00000 -0.00000 -0.92555 D31 1.22934 -0.00000 -0.00001 -0.00000 -0.00001 1.22933 D32 -3.00447 0.00000 -0.00000 0.00000 -0.00000 -3.00448 D33 -2.98669 -0.00000 -0.00000 -0.00000 -0.00001 -2.98670 D34 -0.83181 -0.00000 -0.00001 -0.00001 -0.00001 -0.83183 D35 1.21756 -0.00000 -0.00000 -0.00000 -0.00000 1.21756 D36 1.16932 0.00000 -0.00000 -0.00000 -0.00000 1.16932 D37 -2.95899 -0.00000 -0.00001 -0.00000 -0.00001 -2.95900 D38 -0.90961 0.00000 -0.00000 0.00000 -0.00000 -0.90961 D39 1.28794 0.00000 0.00000 -0.00000 0.00000 1.28795 D40 -0.79423 0.00000 0.00001 0.00000 0.00001 -0.79422 D41 -2.89838 0.00000 0.00001 0.00000 0.00001 -2.89837 D42 -2.94955 0.00000 0.00000 -0.00000 -0.00000 -2.94955 D43 1.25146 0.00000 0.00000 -0.00000 0.00000 1.25147 D44 -0.85269 0.00000 0.00000 0.00000 0.00001 -0.85268 D45 -0.83355 -0.00000 0.00000 -0.00001 -0.00001 -0.83356 D46 -2.91572 -0.00000 0.00000 -0.00001 -0.00000 -2.91572 D47 1.26331 -0.00000 0.00001 -0.00001 0.00000 1.26331 D48 -3.04009 -0.00000 -0.00000 -0.00002 -0.00002 -3.04011 D49 0.10115 -0.00000 0.00000 -0.00001 -0.00001 0.10114 D50 1.18367 0.00000 0.00000 -0.00001 -0.00001 1.18366 D51 -1.95828 0.00000 0.00000 -0.00001 -0.00000 -1.95828 D52 -0.93782 -0.00000 -0.00000 -0.00001 -0.00001 -0.93783 D53 2.20342 -0.00000 0.00000 -0.00000 -0.00000 2.20341 D54 1.12641 0.00000 0.00001 0.00001 0.00002 1.12643 D55 -0.97300 0.00000 0.00000 0.00001 0.00001 -0.97299 D56 -3.06702 0.00000 0.00000 0.00001 0.00001 -3.06701 D57 -1.04245 0.00000 0.00001 0.00001 0.00002 -1.04243 D58 3.14132 -0.00000 0.00001 0.00001 0.00002 3.14134 D59 1.04730 -0.00000 0.00001 0.00001 0.00002 1.04732 D60 -3.11341 -0.00000 0.00001 0.00001 0.00001 -3.11339 D61 1.07037 -0.00000 0.00001 0.00000 0.00001 1.07038 D62 -1.02365 -0.00000 0.00001 0.00000 0.00001 -1.02364 D63 1.84472 0.00000 -0.00001 0.00000 -0.00001 1.84471 D64 -1.29090 0.00000 -0.00001 -0.00000 -0.00001 -1.29091 D65 -2.27492 -0.00000 -0.00001 0.00000 -0.00001 -2.27493 D66 0.87264 -0.00000 -0.00002 -0.00000 -0.00002 0.87263 D67 -0.18647 -0.00000 -0.00001 0.00000 -0.00001 -0.18648 D68 2.96110 -0.00000 -0.00001 -0.00000 -0.00001 2.96108 D69 0.00558 0.00000 0.00000 0.00001 0.00001 0.00560 D70 3.13871 0.00000 0.00000 0.00000 0.00001 3.13871 D71 -3.13567 0.00000 0.00000 0.00000 0.00001 -3.13566 D72 -0.00254 0.00000 0.00000 -0.00000 0.00000 -0.00254 D73 -3.14049 -0.00000 -0.00000 -0.00000 -0.00000 -3.14049 D74 0.00758 0.00000 -0.00000 -0.00000 -0.00000 0.00758 D75 0.00077 0.00000 -0.00000 0.00000 0.00000 0.00077 D76 -3.13435 0.00000 -0.00000 0.00000 0.00000 -3.13435 D77 3.13576 -0.00000 -0.00000 -0.00001 -0.00001 3.13575 D78 -0.00301 -0.00000 -0.00000 -0.00000 -0.00001 -0.00302 D79 0.00252 -0.00000 -0.00000 -0.00000 -0.00000 0.00251 D80 -3.13626 -0.00000 0.00000 0.00000 0.00000 -3.13626 D81 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D82 -3.14061 0.00000 0.00000 0.00000 0.00000 -3.14061 D83 3.13587 -0.00000 0.00000 -0.00000 -0.00000 3.13587 D84 -0.00562 -0.00000 0.00000 0.00000 0.00000 -0.00561 D85 0.00359 0.00000 0.00000 0.00001 0.00001 0.00360 D86 -3.13951 -0.00000 -0.00000 -0.00001 -0.00001 -3.13952 D87 -3.13985 0.00000 -0.00000 0.00001 0.00001 -3.13984 D88 0.00023 -0.00000 -0.00000 -0.00001 -0.00001 0.00022 D89 -3.07095 0.00000 0.00001 -0.00003 -0.00002 -3.07097 D90 0.07034 0.00000 0.00001 -0.00003 -0.00002 0.07032 D91 0.07256 0.00000 0.00001 -0.00003 -0.00002 0.07254 D92 -3.06933 -0.00000 0.00001 -0.00003 -0.00002 -3.06935 D93 -3.14131 -0.00000 -0.00000 -0.00000 -0.00000 -3.14131 D94 -0.00070 0.00000 -0.00000 0.00000 -0.00000 -0.00070 D95 -0.00256 -0.00000 -0.00000 -0.00000 -0.00000 -0.00256 D96 3.13806 0.00000 -0.00000 -0.00000 -0.00000 3.13805 D97 3.13968 0.00000 0.00000 0.00000 0.00000 3.13969 D98 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D99 -0.00201 -0.00000 -0.00000 -0.00000 -0.00000 -0.00202 D100 3.14057 -0.00000 -0.00000 -0.00000 -0.00000 3.14056 D101 -3.13963 -0.00000 -0.00000 -0.00000 -0.00000 -3.13963 D102 0.00728 -0.00000 0.00000 -0.00000 -0.00000 0.00728 D103 0.00226 0.00000 0.00000 -0.00000 0.00000 0.00226 D104 -3.13401 0.00000 0.00000 -0.00000 -0.00000 -3.13402 D105 3.14046 0.00000 0.00000 0.00000 0.00000 3.14047 D106 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D107 -0.00142 -0.00000 -0.00000 0.00000 -0.00000 -0.00142 D108 -3.14140 -0.00000 -0.00000 0.00000 -0.00000 -3.14141 D109 -0.00169 0.00000 -0.00000 0.00000 -0.00000 -0.00169 D110 -3.14041 -0.00000 0.00000 -0.00000 -0.00000 -3.14041 D111 3.13467 -0.00000 -0.00000 0.00000 0.00000 3.13467 D112 -0.00406 -0.00000 -0.00000 0.00000 0.00000 -0.00405 D113 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D114 -3.14099 -0.00000 0.00000 -0.00000 -0.00000 -3.14099 D115 3.13997 0.00000 0.00000 0.00000 0.00000 3.13998 D116 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00024 -0.00000 -0.00000 0.00000 0.00000 0.00024 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13898 -0.00000 -0.00000 0.00000 0.00000 3.13898 D120 -0.00120 -0.00000 -0.00000 -0.00000 -0.00000 -0.00120 D121 0.00059 0.00000 0.00000 -0.00000 -0.00000 0.00059 D122 3.14076 0.00000 -0.00000 0.00000 0.00000 3.14076 D123 3.14159 0.00000 0.00000 -0.00000 0.00000 -3.14159 D124 -0.00142 0.00000 -0.00000 0.00000 0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000183 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.948758D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746888 -1.564194 2.599571 2 9 0 -3.557577 -0.955788 1.729736 3 9 0 -6.923217 -0.957218 -1.512943 4 8 0 -0.782847 0.323468 -1.210089 5 7 0 -2.190883 1.985912 0.815875 6 7 0 1.565304 -1.041176 0.233461 7 7 0 -1.983142 2.729326 -0.291935 8 7 0 -3.806772 3.454515 0.811522 9 7 0 8.667538 0.760256 -1.745496 10 6 0 -1.504055 -0.181393 -0.113232 11 6 0 -0.862960 -1.542776 0.272688 12 6 0 -1.381200 0.814025 1.059932 13 6 0 -2.968631 -0.393989 -0.487110 14 6 0 -0.774574 -2.470503 -0.935715 15 6 0 0.493548 -1.360740 0.886884 16 6 0 -3.929622 -0.773384 0.442847 17 6 0 -3.407234 -0.212913 -1.795957 18 6 0 2.658489 -0.932447 1.061706 19 6 0 -5.260535 -0.969372 0.133617 20 6 0 -4.733952 -0.399056 -2.159546 21 6 0 -3.286640 2.421477 1.449995 22 6 0 2.399181 -1.179598 2.382573 23 6 0 -5.637106 -0.774497 -1.183069 24 6 0 3.955952 -0.572927 0.480368 25 6 0 -2.977231 3.597041 -0.246671 26 6 0 5.120915 -0.527723 1.253892 27 6 0 4.037554 -0.266608 -0.881969 28 6 0 6.333070 -0.184510 0.687858 29 6 0 5.245002 0.077222 -1.459723 30 6 0 6.401465 0.120441 -0.675805 31 6 0 7.651555 0.473579 -1.265696 32 1 0 -1.516179 -1.984550 1.025771 33 1 0 -0.338928 1.115939 1.145621 34 1 0 -1.705524 0.376899 1.999078 35 1 0 -0.101725 -2.047486 -1.677261 36 1 0 -1.756311 -2.606962 -1.386052 37 1 0 -0.393800 -3.444146 -0.632810 38 1 0 -1.027219 1.259489 -1.300556 39 1 0 -2.679540 0.075262 -2.539595 40 1 0 -5.971723 -1.259355 0.891323 41 1 0 -5.066891 -0.257711 -3.176745 42 1 0 -3.653963 1.967775 2.355203 43 1 0 3.073905 -1.158418 3.220835 44 1 0 -3.099317 4.356406 -1.000678 45 1 0 5.085727 -0.766836 2.307138 46 1 0 3.138033 -0.301615 -1.477903 47 1 0 7.227660 -0.153246 1.292508 48 1 0 5.299107 0.312924 -2.512665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433417 0.000000 3 F 8.724201 4.673596 0.000000 4 O 4.518502 4.240070 6.279811 0.000000 5 N 4.941186 3.369954 6.039900 2.975033 0.000000 6 N 2.557699 5.337606 8.666715 3.075695 4.859157 7 N 5.852195 4.488437 6.283773 2.841104 1.350210 8 N 7.008593 4.511761 5.880371 4.799426 2.183555 9 N 9.328417 12.824799 15.686792 9.475611 11.223554 10 C 3.786579 2.865864 5.650523 1.406456 2.456050 11 C 2.829567 3.119055 6.344925 2.384934 3.809208 12 C 3.543328 2.884006 6.361677 2.398264 1.445154 13 C 4.970116 2.361542 4.124113 2.411451 2.822515 14 C 3.954047 4.140543 6.358383 2.807423 4.993359 15 C 1.743235 4.157644 7.805793 2.977085 4.290838 16 C 5.210238 1.351952 3.580575 3.719876 3.282693 17 C 6.197044 3.606241 3.605027 2.741962 3.624363 18 C 2.533447 6.251903 9.921619 4.310588 5.665127 19 C 6.521032 2.334062 2.340047 4.850430 4.315315 20 C 7.351622 4.101259 2.350005 4.127317 4.583492 21 C 5.785883 3.399644 5.780940 4.212679 1.338845 22 C 1.710285 5.996603 10.106018 5.029088 5.791691 23 C 7.462396 3.583537 1.340256 4.976956 4.846863 24 C 3.971363 7.626310 11.066945 5.110516 6.666618 25 C 6.971980 4.997123 6.157559 4.057066 2.084007 26 C 4.692253 8.702062 12.365312 6.453691 7.744198 27 C 4.963198 8.061140 11.000616 4.867454 6.837393 28 C 6.063300 9.975233 13.459931 7.382175 8.796869 29 C 6.277352 9.419403 12.212226 6.038039 8.007112 30 C 6.748357 10.301816 13.394375 7.207011 8.918158 31 C 8.171122 11.690182 14.646921 8.435921 10.173185 32 H 2.788372 2.391908 6.061067 3.296026 4.032846 33 H 3.236677 3.872072 7.397216 2.524766 2.072516 34 H 3.184769 2.297542 6.429501 3.339602 2.055350 35 H 4.386912 4.974168 6.910024 2.510696 5.181564 36 H 4.820638 3.959681 5.425373 3.092897 5.111930 37 H 3.909433 4.667230 7.042210 3.831386 5.900315 38 H 5.131436 4.526902 6.302515 0.971617 2.522120 39 H 6.390559 4.478973 4.486516 2.329514 3.892114 40 H 6.939075 2.573556 2.603291 5.817706 4.983191 41 H 8.298961 5.180628 2.589111 4.749584 5.407984 42 H 5.648186 2.991274 5.848603 4.863986 2.123784 43 H 2.442465 6.800073 11.063073 6.058350 6.587005 44 H 7.925187 5.990373 6.566523 4.655586 3.121596 45 H 4.421179 8.664629 12.603332 6.928189 7.921524 46 H 4.892594 7.453058 10.082648 3.979415 6.236308 47 H 6.760148 10.823889 14.448676 8.405859 9.670167 48 H 7.097973 9.901941 12.328743 6.219885 8.365287 6 7 8 9 10 6 N 0.000000 7 N 5.204248 0.000000 8 N 7.028840 2.251476 0.000000 9 N 7.589675 10.928269 13.015597 0.000000 10 C 3.206304 2.955290 4.401988 10.344674 0.000000 11 C 2.479839 4.452467 5.824885 10.010365 1.553481 12 C 3.578647 2.420384 3.594064 10.433142 1.543459 13 C 4.636231 3.280911 4.147277 11.760793 1.526423 14 C 2.980768 5.377110 6.881345 10.012344 2.539419 15 C 1.295277 4.924658 6.456401 8.845459 2.526166 16 C 5.505430 4.074023 4.245721 12.877474 2.557939 17 C 5.434215 3.598178 4.517588 12.114030 2.540600 18 C 1.375815 6.065119 7.817137 6.845019 4.389913 19 C 6.826946 4.960118 4.705716 14.160293 3.846165 20 C 6.769005 4.565270 4.953475 13.457911 3.829753 21 C 6.083689 2.197316 1.321118 12.484918 3.520826 22 C 2.309370 6.452708 7.902978 7.752179 4.739273 23 C 7.345228 5.140267 5.021261 14.397730 4.310270 24 C 2.448554 6.839164 8.751561 5.378745 5.506118 25 C 6.509855 1.320300 1.352119 12.078678 4.057661 26 C 3.734606 7.966528 9.785576 4.820140 6.773418 27 C 2.820667 6.750743 8.845796 4.820465 5.595323 28 C 4.865383 8.866218 10.773773 3.501933 7.877962 29 C 4.202127 7.787391 9.924680 3.501707 6.886922 30 C 5.056142 8.789498 10.841415 2.586250 7.931257 31 C 6.448598 9.943038 12.020569 1.159574 9.251073 32 H 3.318621 4.916810 5.905603 10.905135 2.132803 33 H 3.018490 2.715331 4.196010 9.465807 2.150651 34 H 3.978272 3.295410 3.911171 11.034908 2.194113 35 H 2.728095 5.317592 7.084732 9.208042 2.809808 36 H 4.013431 5.452019 6.765739 10.960108 2.750835 37 H 3.219126 6.383882 7.831091 10.051015 3.485424 38 H 3.790441 2.022752 4.123703 9.717793 1.926980 39 H 5.191818 3.546970 4.890806 11.395437 2.708297 40 H 7.568828 5.763545 5.187866 15.011316 4.704380 41 H 7.498622 5.172429 5.592388 13.846273 4.699440 42 H 6.387200 3.221637 2.148650 13.041979 3.915891 43 H 3.348735 7.282021 8.627146 7.722336 5.747025 44 H 7.239867 2.096557 2.144287 12.326635 4.891220 45 H 4.094970 8.303447 9.956566 5.620073 7.044584 46 H 2.439097 6.067912 8.220723 5.636897 4.840016 47 H 5.828575 9.780519 11.619207 3.483848 8.844193 48 H 4.828673 7.987602 10.190036 3.483530 7.230812 11 12 13 14 15 11 C 0.000000 12 C 2.538274 0.000000 13 C 2.516119 2.524396 0.000000 14 C 1.526018 3.890852 3.054021 0.000000 15 C 1.500162 2.876496 3.848267 2.482252 0.000000 16 C 3.166281 3.065145 1.390059 3.838616 4.484037 17 C 3.538525 3.649043 1.392207 3.573182 4.871473 18 C 3.660007 4.401052 5.861165 4.259253 2.213813 19 C 4.436981 4.368959 2.443192 4.849815 5.816361 20 C 4.712583 4.803910 2.431753 4.633069 6.126364 21 C 4.793284 2.523242 3.432252 5.994460 5.376995 22 C 3.901932 4.473835 6.137236 4.769716 2.429266 23 C 5.049946 5.066279 2.783864 5.155757 6.497177 24 C 4.919923 5.544792 6.994132 5.289987 3.574093 25 C 5.581899 3.464059 3.998276 6.491654 6.157179 26 C 6.148158 6.641943 8.275852 6.582216 4.716050 27 C 5.193926 5.856761 7.018459 5.293073 4.109251 28 C 7.334854 7.787521 9.377957 7.640704 5.960129 29 C 6.552316 7.127279 8.284431 6.557499 5.490957 30 C 7.512509 8.003981 9.386104 7.633877 6.288034 31 C 8.884215 9.333548 10.683971 8.931751 7.696453 32 H 1.090410 2.802036 2.632168 2.152570 2.108894 33 H 2.846996 1.088497 3.443985 4.169450 2.625624 34 H 2.715784 1.085476 2.893240 4.193730 3.015341 35 H 2.153256 4.161433 3.517053 1.086996 2.720443 36 H 2.163790 4.222168 2.678632 1.088683 3.432371 37 H 2.157602 4.687467 3.994301 1.088448 2.727166 38 H 3.217883 2.428096 2.676709 3.756299 3.736741 39 H 3.718460 3.897185 2.125197 3.561214 4.885832 40 H 5.153882 5.039864 3.415772 5.640506 6.466068 41 H 5.587757 5.716850 3.414001 5.323782 6.974829 42 H 4.944748 2.859076 3.758504 6.230517 5.516958 43 H 4.933377 5.329915 7.130600 5.814574 3.485183 44 H 6.436078 4.443704 4.779862 7.212166 7.011229 45 H 6.334661 6.773167 8.533435 6.910984 4.843340 46 H 4.540153 5.301767 6.187208 4.506278 3.702332 47 H 8.272180 8.666152 10.353229 8.623829 6.853527 48 H 7.012337 7.592171 8.541551 6.864681 6.119761 16 17 18 19 20 16 C 0.000000 17 C 2.366275 0.000000 18 C 6.619025 6.743661 0.000000 19 C 1.380349 2.780325 7.973309 0.000000 20 C 2.749458 1.388173 8.081408 2.420981 0.000000 21 C 3.410998 4.182195 6.836968 4.138474 4.804050 22 C 6.631839 7.218660 1.368581 7.985815 8.492448 23 C 2.357775 2.379776 8.595397 1.383273 1.382082 24 C 7.888210 7.715424 1.466498 9.231523 9.083711 25 C 4.525826 4.135328 7.347752 5.119593 4.765916 26 C 9.090124 9.062561 2.502854 10.451055 10.430077 27 C 8.092456 7.500875 2.474476 9.379752 8.865047 28 C 10.282492 10.052048 3.768516 11.633351 11.429467 29 C 9.408349 8.663627 3.750611 10.677097 10.014795 30 C 10.429844 9.878079 4.258801 11.740745 11.245838 31 C 11.772752 11.092758 5.685457 13.067603 12.448343 32 H 2.762504 3.831048 4.305353 3.980794 4.797301 33 H 4.117829 4.453451 3.631451 5.440118 5.703996 34 H 2.948155 4.200712 4.651630 4.234441 5.202656 35 H 4.557520 3.782346 4.045248 5.572695 4.940389 36 H 3.380852 2.936843 5.318456 4.155801 3.786752 37 H 4.559829 4.568869 4.300754 5.513349 5.517283 38 H 3.949174 2.842159 4.895846 4.994561 4.150724 39 H 3.343331 1.079621 6.517622 3.859904 2.142434 40 H 2.146503 3.859160 8.638082 1.078887 3.402939 41 H 3.828936 2.159408 8.837491 3.391528 1.079593 42 H 3.353662 4.695573 7.066220 4.017879 5.210684 43 H 7.544194 8.250294 2.210310 8.889856 9.512506 44 H 5.393321 4.648220 8.085649 5.858447 5.160370 45 H 9.206092 9.448418 2.733132 10.574041 10.794101 46 H 7.339182 6.553590 2.660362 8.577810 7.902042 47 H 11.206759 11.074437 4.640878 12.568377 12.452199 48 H 9.751131 8.751603 4.615186 10.961438 10.064486 21 22 23 24 25 21 C 0.000000 22 C 6.794557 0.000000 23 C 4.761508 8.801125 0.000000 24 C 7.896946 2.531791 9.738295 0.000000 25 C 2.087190 7.657350 5.202127 8.123191 0.000000 26 C 8.911970 3.017730 11.033344 1.399115 9.211152 27 C 8.142952 3.764976 9.692659 1.398732 8.033591 28 C 9.995541 4.397469 12.129862 2.417563 10.092333 29 C 9.314016 4.943838 10.918894 2.418326 9.025837 30 C 10.182001 5.202120 12.082442 2.792495 10.011535 31 C 11.437368 6.605323 13.347398 4.219171 11.124995 32 H 4.767343 4.221244 4.829620 5.677531 5.908294 33 H 3.238221 3.781109 6.088286 4.662705 3.880076 34 H 2.642294 4.406626 5.187399 5.938093 4.126736 35 H 6.316252 4.846649 5.701330 4.826430 6.494290 36 H 5.972459 5.788610 4.296475 6.344349 6.424834 37 H 6.863827 4.692702 5.909489 5.329484 7.510095 38 H 3.744426 5.590600 5.040036 5.600127 3.221392 39 H 4.667989 7.183023 3.362952 7.319158 4.212962 40 H 4.590240 8.503071 2.156422 9.959859 5.817783 41 H 5.635075 9.354043 2.137045 9.740920 5.273626 42 H 1.077114 6.822555 4.896150 8.238991 3.143601 43 H 7.510529 1.076283 9.768494 2.937850 8.441222 44 H 3.128072 8.504540 5.727111 8.733191 1.077063 45 H 8.999808 2.719116 11.276557 2.156637 9.517177 46 H 7.567313 4.027410 8.792815 2.139492 7.356079 47 H 10.826103 5.055280 13.115511 3.397025 10.980598 48 H 9.688328 5.882223 11.070278 3.398094 9.187922 26 27 28 29 30 26 C 0.000000 27 C 2.409098 0.000000 28 C 1.381126 2.782174 0.000000 29 C 2.782995 1.382010 2.421673 0.000000 30 C 2.404923 2.404243 1.399018 1.397784 0.000000 31 C 3.708783 3.708926 2.447010 2.446680 1.426676 32 H 6.798926 6.118394 8.060089 7.492807 8.367522 33 H 5.702914 5.017584 6.812949 6.248762 7.052766 34 H 6.926320 6.457358 8.164157 7.769358 8.540728 35 H 6.178778 4.575767 7.104298 5.757534 6.927792 36 H 7.654330 6.268989 8.695255 7.498577 8.630902 37 H 6.517457 5.458546 7.590795 6.699247 7.673575 38 H 6.893394 5.306233 7.759689 6.384657 7.541424 39 H 8.694896 6.927045 9.576590 7.997781 9.270404 40 H 11.122650 10.213507 12.353324 11.538145 12.548127 41 H 11.112823 9.389196 12.037426 10.459230 11.743972 42 H 9.189062 8.638934 10.351483 9.865061 10.663549 43 H 2.908073 4.307777 4.241063 5.305477 5.281281 44 H 9.823950 8.504191 10.603820 9.388812 10.407391 45 H 1.080621 3.394009 2.125332 3.863553 3.378813 46 H 3.383142 1.079584 3.861670 2.140834 3.386957 47 H 2.140117 3.862380 1.080218 3.399827 2.152152 48 H 3.863339 2.141622 3.399981 1.080356 2.150883 31 32 33 34 35 31 C 0.000000 32 H 9.764250 0.000000 33 H 8.371075 3.318631 0.000000 34 H 9.910753 2.561174 1.772612 0.000000 35 H 8.163242 3.051397 4.246432 4.686713 0.000000 36 H 9.900109 2.502389 4.719993 4.512772 1.770726 37 H 8.970889 2.478113 4.894916 4.821600 1.768288 38 H 8.714355 4.021774 2.545218 3.482334 3.454639 39 H 10.416958 4.278792 4.488016 4.651800 3.448885 40 H 13.901421 4.516177 6.118420 4.701585 6.455668 41 H 12.881994 5.766339 6.551595 6.204084 5.486768 42 H 11.964877 4.685977 3.630174 2.540498 6.708314 43 H 6.614170 5.154578 4.596373 5.166510 5.904779 44 H 11.433627 6.842553 4.767281 5.174715 7.103038 45 H 4.570257 6.834463 5.858400 6.893773 6.665220 46 H 4.584522 5.546381 4.580567 6.000818 3.685626 47 H 2.667770 8.937536 7.673700 8.976752 8.131886 48 H 2.667350 8.015425 6.768702 8.332152 5.953018 36 37 38 39 40 36 H 0.000000 37 H 1.767678 0.000000 38 H 3.935522 4.792837 0.000000 39 H 3.062244 4.609410 2.380709 0.000000 40 H 4.977166 6.181385 5.966325 4.938711 0.000000 41 H 4.436835 6.201834 4.705416 2.493246 4.286163 42 H 6.206955 6.988975 4.556976 5.337617 4.234303 43 H 6.830276 5.665696 6.565704 8.234479 9.341317 44 H 7.102160 8.264608 3.738236 4.568662 6.585374 45 H 7.989943 6.770265 7.381704 9.192351 11.158597 46 H 5.410883 4.802450 4.451721 5.925654 9.461403 47 H 9.690570 8.521944 8.767145 10.624963 13.251722 48 H 7.718414 7.075211 6.510575 7.982231 11.878165 41 42 43 44 45 41 H 0.000000 42 H 6.127937 0.000000 43 H 10.392924 7.469043 0.000000 44 H 5.467787 4.156336 9.292100 0.000000 45 H 11.550231 9.157652 2.244015 10.207066 0.000000 46 H 8.379067 8.122440 4.776647 7.799322 4.282112 47 H 13.082092 11.137225 4.688550 11.499657 2.448234 48 H 10.402910 10.324346 6.323716 9.442953 4.943877 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473587 4.291383 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900888 0.0620266 0.0603178 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3720976051 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3322818012 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125083.chk" B after Tr= 0.000002 -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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2652. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 3296 2983. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2652. Iteration 1 A^-1*A deviation from orthogonality is 3.32D-15 for 3313 2777. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55927188 A.U. after 4 cycles NFock= 4 Conv=0.80D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000558 -0.000002173 -0.000001850 2 9 0.000000430 -0.000003563 -0.000000290 3 9 -0.000000608 -0.000000024 -0.000000980 4 8 -0.000001354 0.000002461 0.000000600 5 7 -0.000000543 -0.000000585 0.000004912 6 7 -0.000000155 0.000000335 -0.000000855 7 7 -0.000002364 -0.000000343 0.000003307 8 7 -0.000000007 -0.000002037 0.000005507 9 7 -0.000001025 0.000004548 0.000000871 10 6 -0.000000862 -0.000001091 0.000000751 11 6 0.000000961 -0.000000885 -0.000002249 12 6 0.000000130 -0.000002946 0.000001164 13 6 0.000000708 -0.000000015 -0.000000399 14 6 0.000000499 0.000001795 -0.000002496 15 6 0.000000925 -0.000001973 -0.000002254 16 6 0.000001312 -0.000000997 -0.000001238 17 6 0.000000166 0.000001520 0.000000659 18 6 0.000001427 0.000000186 -0.000001274 19 6 -0.000001644 -0.000001924 -0.000001807 20 6 -0.000000062 0.000001602 -0.000000082 21 6 -0.000001108 -0.000004524 0.000002365 22 6 0.000000107 -0.000003501 -0.000002045 23 6 0.000001411 -0.000000165 0.000001173 24 6 -0.000000640 0.000000412 -0.000001601 25 6 -0.000000109 0.000000002 0.000003949 26 6 -0.000000107 -0.000000084 -0.000001652 27 6 -0.000000244 0.000001961 0.000001138 28 6 -0.000000190 0.000001053 -0.000001770 29 6 0.000000531 0.000003513 0.000000008 30 6 -0.000000316 0.000002476 0.000000531 31 6 0.000001027 0.000004404 -0.000000951 32 1 0.000000838 -0.000002040 -0.000002139 33 1 -0.000000063 -0.000001697 0.000001082 34 1 0.000000164 -0.000002998 0.000001240 35 1 0.000000263 0.000002151 -0.000002384 36 1 0.000000233 0.000001199 -0.000003474 37 1 0.000001015 0.000000521 -0.000004460 38 1 0.000000230 0.000001605 0.000001678 39 1 -0.000000212 0.000002520 0.000000242 40 1 0.000000754 -0.000002872 -0.000000972 41 1 -0.000000224 0.000002763 0.000000443 42 1 -0.000000523 -0.000004203 0.000003275 43 1 0.000000431 -0.000003451 -0.000001609 44 1 -0.000001652 0.000000730 0.000006300 45 1 0.000000373 -0.000001731 -0.000001107 46 1 -0.000000381 0.000002863 -0.000000699 47 1 0.000000152 0.000000356 -0.000000815 48 1 -0.000000247 0.000004845 0.000000253 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006300 RMS 0.000001926 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001407 RMS 0.000000367 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= -1.99D-10 DEPred=-2.95D-10 R= 6.74D-01 Trust test= 6.74D-01 RLast= 2.21D-04 DXMaxT set to 5.05D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00091 0.00250 0.00362 0.00489 0.00628 Eigenvalues --- 0.00763 0.01000 0.01355 0.01375 0.01601 Eigenvalues --- 0.01772 0.01856 0.01913 0.02110 0.02118 Eigenvalues --- 0.02180 0.02187 0.02212 0.02222 0.02227 Eigenvalues --- 0.02235 0.02240 0.02256 0.02260 0.02286 Eigenvalues --- 0.02291 0.02315 0.02320 0.02332 0.02408 Eigenvalues --- 0.02451 0.02522 0.02536 0.02907 0.03490 Eigenvalues --- 0.04008 0.04865 0.04941 0.05167 0.05577 Eigenvalues --- 0.05671 0.05743 0.05989 0.06205 0.06370 Eigenvalues --- 0.07442 0.07792 0.08312 0.09285 0.12742 Eigenvalues --- 0.15092 0.15414 0.15929 0.15975 0.15996 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16012 Eigenvalues --- 0.16026 0.16053 0.16065 0.16633 0.17053 Eigenvalues --- 0.18083 0.19137 0.19889 0.21776 0.22226 Eigenvalues --- 0.22637 0.22778 0.23361 0.23891 0.24176 Eigenvalues --- 0.24423 0.24515 0.24722 0.24953 0.25068 Eigenvalues --- 0.25154 0.25591 0.25795 0.26888 0.27308 Eigenvalues --- 0.28539 0.29301 0.29629 0.29920 0.31998 Eigenvalues --- 0.32445 0.33037 0.33333 0.34521 0.34942 Eigenvalues --- 0.34978 0.35047 0.35237 0.35384 0.35917 Eigenvalues --- 0.35933 0.35963 0.35999 0.36031 0.36069 Eigenvalues --- 0.36166 0.36290 0.36378 0.36542 0.36726 Eigenvalues --- 0.37809 0.41572 0.41706 0.42190 0.42911 Eigenvalues --- 0.43497 0.45127 0.45406 0.46179 0.47103 Eigenvalues --- 0.47170 0.47350 0.48022 0.48113 0.48332 Eigenvalues --- 0.48833 0.49625 0.50396 0.51796 0.52871 Eigenvalues --- 0.53599 0.54348 0.55538 0.57461 0.62218 Eigenvalues --- 0.65306 0.66064 1.29133 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-1.15161304D-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= 9.13193709D-04 Quartic linear search produced a step of -0.16181. Iteration 1 RMS(Cart)= 0.00005918 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29424 -0.00000 -0.00000 0.00000 0.00000 3.29424 R2 3.23197 -0.00000 0.00000 -0.00000 -0.00000 3.23197 R3 2.55482 0.00000 -0.00000 0.00000 0.00000 2.55482 R4 2.53272 0.00000 0.00000 0.00000 0.00000 2.53272 R5 2.65782 0.00000 0.00000 -0.00000 -0.00000 2.65782 R6 1.83609 0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55153 0.00000 0.00000 0.00000 0.00000 2.55153 R8 2.73094 0.00000 -0.00000 0.00000 0.00000 2.73095 R9 2.53005 -0.00000 -0.00000 0.00000 0.00000 2.53005 R10 2.44772 -0.00000 -0.00000 0.00000 0.00000 2.44772 R11 2.59991 0.00000 -0.00000 0.00000 0.00000 2.59991 R12 2.49500 -0.00000 0.00000 -0.00000 -0.00000 2.49500 R13 2.49655 0.00000 0.00000 -0.00000 -0.00000 2.49655 R14 2.55513 0.00000 -0.00000 0.00000 0.00000 2.55514 R15 2.19128 -0.00000 -0.00000 0.00000 -0.00000 2.19128 R16 2.93565 0.00000 -0.00000 0.00000 0.00000 2.93565 R17 2.91671 -0.00000 -0.00000 -0.00000 -0.00000 2.91671 R18 2.88452 -0.00000 0.00000 -0.00000 -0.00000 2.88452 R19 2.88376 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83490 -0.00000 0.00000 -0.00000 -0.00000 2.83490 R21 2.06058 0.00000 0.00000 -0.00000 -0.00000 2.06058 R22 2.05696 0.00000 0.00000 -0.00000 -0.00000 2.05696 R23 2.05125 0.00000 -0.00000 0.00000 0.00000 2.05125 R24 2.62683 -0.00000 0.00000 -0.00000 -0.00000 2.62683 R25 2.63089 -0.00000 -0.00000 0.00000 0.00000 2.63089 R26 2.05412 -0.00000 -0.00000 -0.00000 -0.00000 2.05412 R27 2.05731 0.00000 0.00000 0.00000 0.00000 2.05731 R28 2.05687 0.00000 -0.00000 0.00000 0.00000 2.05687 R29 2.60848 0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62327 -0.00000 0.00000 -0.00000 -0.00000 2.62327 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58624 0.00000 0.00000 -0.00000 -0.00000 2.58624 R33 2.77128 -0.00000 0.00000 -0.00000 -0.00000 2.77128 R34 2.61401 -0.00000 0.00000 -0.00000 -0.00000 2.61401 R35 2.03880 -0.00000 -0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 0.00000 -0.00000 0.00000 0.00000 2.61176 R37 2.04014 -0.00000 0.00000 -0.00000 -0.00000 2.04014 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 -0.00000 -0.00000 0.00000 0.00000 2.03388 R40 2.64394 -0.00000 -0.00000 -0.00000 -0.00000 2.64394 R41 2.64322 -0.00000 0.00000 -0.00000 -0.00000 2.64322 R42 2.03535 0.00000 0.00000 -0.00000 0.00000 2.03535 R43 2.60995 0.00000 -0.00000 0.00000 0.00000 2.60995 R44 2.04208 0.00000 0.00000 -0.00000 0.00000 2.04208 R45 2.61162 0.00000 -0.00000 0.00000 0.00000 2.61162 R46 2.04012 0.00000 -0.00000 0.00000 0.00000 2.04012 R47 2.64376 -0.00000 0.00000 -0.00000 -0.00000 2.64376 R48 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64143 -0.00000 -0.00000 0.00000 0.00000 2.64143 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69603 0.00000 0.00000 0.00000 0.00000 2.69603 A1 1.56030 -0.00000 0.00000 -0.00000 -0.00000 1.56030 A2 1.86445 0.00000 -0.00000 0.00001 0.00001 1.86446 A3 2.09305 -0.00000 0.00000 -0.00000 -0.00000 2.09305 A4 1.91283 -0.00000 -0.00000 -0.00000 -0.00000 1.91283 A5 2.26839 0.00000 0.00000 0.00000 0.00000 2.26839 A6 1.95332 0.00000 -0.00000 0.00000 0.00000 1.95332 A7 1.79044 0.00000 0.00000 0.00000 0.00000 1.79044 A8 1.79169 0.00000 0.00000 -0.00000 -0.00000 1.79169 A9 1.87202 0.00000 0.00000 -0.00000 0.00000 1.87202 A10 1.89700 -0.00000 -0.00000 -0.00000 -0.00000 1.89700 A11 1.92942 -0.00000 -0.00000 -0.00000 -0.00000 1.92941 A12 1.92144 0.00000 -0.00000 0.00000 0.00000 1.92145 A13 1.91214 0.00000 0.00000 -0.00000 0.00000 1.91214 A14 1.93090 0.00000 -0.00000 0.00000 0.00000 1.93090 A15 1.93901 -0.00000 0.00000 -0.00000 -0.00000 1.93901 A16 1.94823 -0.00000 0.00000 -0.00000 -0.00000 1.94823 A17 1.85396 0.00000 0.00000 0.00000 0.00000 1.85396 A18 1.92368 0.00000 0.00000 0.00000 0.00000 1.92368 A19 1.91271 -0.00000 -0.00000 -0.00000 -0.00000 1.91271 A20 1.88398 -0.00000 -0.00000 0.00000 0.00000 1.88398 A21 1.92839 -0.00000 -0.00000 -0.00000 -0.00000 1.92838 A22 1.90166 0.00000 0.00000 -0.00000 -0.00000 1.90165 A23 1.88102 0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89118 -0.00000 0.00000 -0.00000 -0.00000 1.89118 A25 1.95425 0.00000 -0.00000 0.00001 0.00001 1.95426 A26 1.90676 -0.00000 0.00000 -0.00000 0.00000 1.90677 A27 2.13823 0.00000 0.00000 0.00000 0.00000 2.13823 A28 2.11114 -0.00000 -0.00000 0.00000 -0.00000 2.11114 A29 2.03381 0.00000 0.00000 -0.00000 -0.00000 2.03381 A30 1.91715 -0.00000 -0.00000 0.00000 -0.00000 1.91715 A31 1.93000 0.00000 -0.00000 0.00000 0.00000 1.93000 A32 1.92166 0.00000 0.00000 -0.00000 -0.00000 1.92166 A33 1.90157 -0.00000 -0.00000 0.00000 0.00000 1.90157 A34 1.89802 -0.00000 0.00000 -0.00000 -0.00000 1.89802 A35 1.89490 -0.00000 0.00000 -0.00000 -0.00000 1.89490 A36 1.98687 0.00000 0.00000 -0.00000 -0.00000 1.98687 A37 2.11705 -0.00000 -0.00000 0.00000 0.00000 2.11706 A38 2.17925 0.00000 0.00000 -0.00000 -0.00000 2.17925 A39 2.07531 0.00000 0.00000 -0.00000 -0.00000 2.07531 A40 2.04814 -0.00000 -0.00000 -0.00000 -0.00000 2.04814 A41 2.15970 0.00000 -0.00000 0.00000 0.00000 2.15970 A42 2.12927 -0.00000 0.00000 -0.00000 -0.00000 2.12927 A43 2.06000 0.00000 -0.00000 0.00000 0.00000 2.06000 A44 2.09390 -0.00000 0.00000 -0.00000 -0.00000 2.09390 A45 2.00005 -0.00000 0.00000 -0.00000 -0.00000 2.00005 A46 2.07570 -0.00000 -0.00000 -0.00000 -0.00000 2.07570 A47 2.20744 0.00000 0.00000 0.00000 0.00000 2.20744 A48 2.04398 -0.00000 0.00000 -0.00000 -0.00000 2.04397 A49 2.11345 -0.00000 -0.00000 0.00000 0.00000 2.11345 A50 2.12576 0.00000 0.00000 0.00000 0.00000 2.12576 A51 2.06680 0.00000 -0.00000 0.00000 0.00000 2.06680 A52 2.12230 -0.00000 0.00000 -0.00000 -0.00000 2.12230 A53 2.09409 -0.00000 -0.00000 0.00000 0.00000 2.09409 A54 1.92593 -0.00000 -0.00000 0.00000 0.00000 1.92593 A55 2.14137 0.00000 0.00000 -0.00000 -0.00000 2.14137 A56 2.21587 0.00000 -0.00000 0.00000 0.00000 2.21587 A57 1.92422 0.00000 -0.00000 0.00000 0.00000 1.92422 A58 2.10744 -0.00000 0.00000 -0.00000 -0.00000 2.10744 A59 2.25153 0.00000 -0.00000 0.00000 0.00000 2.25153 A60 2.06725 0.00000 -0.00000 0.00000 0.00000 2.06725 A61 2.08313 -0.00000 -0.00000 -0.00000 -0.00000 2.08313 A62 2.13281 0.00000 0.00000 0.00000 0.00000 2.13281 A63 2.12401 0.00000 -0.00000 0.00000 0.00000 2.12401 A64 2.08449 -0.00000 -0.00000 -0.00000 -0.00000 2.08449 A65 2.07468 -0.00000 0.00000 -0.00000 -0.00000 2.07468 A66 2.00367 -0.00000 -0.00000 0.00000 -0.00000 2.00367 A67 2.12316 0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15634 0.00000 0.00000 -0.00000 -0.00000 2.15634 A69 2.10856 0.00000 -0.00000 0.00000 0.00000 2.10856 A70 2.09971 -0.00000 -0.00000 -0.00000 -0.00000 2.09971 A71 2.07490 -0.00000 0.00000 0.00000 0.00000 2.07490 A72 2.10904 0.00000 -0.00000 0.00000 0.00000 2.10904 A73 2.07365 -0.00000 -0.00000 -0.00000 -0.00000 2.07365 A74 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A75 2.09042 0.00000 0.00000 0.00000 0.00000 2.09042 A76 2.09975 -0.00000 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0.00000 -0.00000 -0.00000 -3.13993 D119 3.13898 -0.00000 -0.00000 -0.00000 -0.00000 3.13897 D120 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D121 0.00059 -0.00000 0.00000 0.00000 0.00000 0.00059 D122 3.14076 -0.00000 -0.00000 0.00000 0.00000 3.14076 D123 -3.14159 -0.00000 -0.00000 0.00000 0.00000 -3.14159 D124 -0.00142 -0.00000 -0.00000 -0.00000 -0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000380 0.000006 NO RMS Displacement 0.000059 0.000004 NO Predicted change in Energy=-1.312912D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746895 -1.564187 2.599595 2 9 0 -3.557587 -0.955748 1.729749 3 9 0 -6.923204 -0.957211 -1.512955 4 8 0 -0.782836 0.323450 -1.210077 5 7 0 -2.190878 1.985915 0.815860 6 7 0 1.565301 -1.041183 0.233479 7 7 0 -1.983130 2.729316 -0.291959 8 7 0 -3.806785 3.454499 0.811460 9 7 0 8.667512 0.760299 -1.745514 10 6 0 -1.504049 -0.181398 -0.113218 11 6 0 -0.862961 -1.542782 0.272716 12 6 0 -1.381193 0.814033 1.059934 13 6 0 -2.968623 -0.393990 -0.487102 14 6 0 -0.774584 -2.470520 -0.935679 15 6 0 0.493549 -1.360748 0.886907 16 6 0 -3.929622 -0.773363 0.442854 17 6 0 -3.407216 -0.212929 -1.795954 18 6 0 2.658492 -0.932454 1.061718 19 6 0 -5.260535 -0.969350 0.133618 20 6 0 -4.733932 -0.399068 -2.159549 21 6 0 -3.286661 2.421464 1.449946 22 6 0 2.399190 -1.179607 2.382585 23 6 0 -5.637095 -0.774492 -1.183072 24 6 0 3.955948 -0.572929 0.480374 25 6 0 -2.977225 3.597025 -0.246719 26 6 0 5.120935 -0.527824 1.253867 27 6 0 4.037522 -0.266503 -0.881940 28 6 0 6.333085 -0.184601 0.687826 29 6 0 5.244964 0.077338 -1.459701 30 6 0 6.401450 0.120460 -0.675813 31 6 0 7.651535 0.473609 -1.265710 32 1 0 -1.516181 -1.984545 1.025803 33 1 0 -0.338921 1.115952 1.145609 34 1 0 -1.705508 0.376922 1.999090 35 1 0 -0.101732 -2.047515 -1.677229 36 1 0 -1.756322 -2.606977 -1.386014 37 1 0 -0.393816 -3.444162 -0.632765 38 1 0 -1.027189 1.259477 -1.300547 39 1 0 -2.679515 0.075228 -2.539593 40 1 0 -5.971730 -1.259317 0.891324 41 1 0 -5.066862 -0.257737 -3.176753 42 1 0 -3.653996 1.967764 2.355150 43 1 0 3.073916 -1.158422 3.220846 44 1 0 -3.099305 4.356384 -1.000732 45 1 0 5.085771 -0.767030 2.307093 46 1 0 3.137982 -0.301436 -1.477852 47 1 0 7.227694 -0.153415 1.292452 48 1 0 5.299046 0.313125 -2.512626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433441 0.000000 3 F 8.724214 4.673597 0.000000 4 O 4.518500 4.240068 6.279805 0.000000 5 N 4.941199 3.369936 6.039891 2.975028 0.000000 6 N 2.557699 5.337613 8.666707 3.075683 4.859154 7 N 5.852203 4.488421 6.283761 2.841098 1.350210 8 N 7.008611 4.511722 5.880320 4.799411 2.183555 9 N 9.328419 12.824794 15.686758 9.475580 11.223521 10 C 3.786583 2.865863 5.650522 1.406456 2.456047 11 C 2.829569 3.119065 6.344924 2.384935 3.809209 12 C 3.543338 2.884003 6.361679 2.398260 1.445154 13 C 4.970123 2.361542 4.124113 2.411447 2.822506 14 C 3.954048 4.140549 6.358371 2.807425 4.993355 15 C 1.743236 4.157658 7.805794 2.977083 4.290846 16 C 5.210254 1.351952 3.580575 3.719872 3.282679 17 C 6.197046 3.606241 3.605027 2.741957 3.624357 18 C 2.533447 6.251916 9.921615 4.310578 5.665131 19 C 6.521049 2.334063 2.340047 4.850427 4.315302 20 C 7.351626 4.101258 2.350005 4.127310 4.583484 21 C 5.785903 3.399596 5.780889 4.212662 1.338845 22 C 1.710285 5.996624 10.106024 5.029084 5.791709 23 C 7.462407 3.583537 1.340256 4.976951 4.846853 24 C 3.971362 7.626317 11.066933 5.110498 6.666612 25 C 6.971992 4.997098 6.157529 4.057055 2.084008 26 C 4.692255 8.702088 12.365313 6.453696 7.744246 27 C 4.963194 8.061120 11.000580 4.867398 6.837315 28 C 6.063303 9.975253 13.459925 7.382173 8.796902 29 C 6.277350 9.419383 12.212184 6.037984 8.007034 30 C 6.748358 10.301815 13.394349 7.206983 8.918134 31 C 8.171123 11.690179 14.646891 8.435891 10.173156 32 H 2.788375 2.391924 6.061073 3.296027 4.032846 33 H 3.236698 3.872076 7.397213 2.524753 2.072515 34 H 3.184775 2.297554 6.429519 3.339601 2.055352 35 H 4.386912 4.974172 6.910009 2.510698 5.181561 36 H 4.820641 3.959684 5.425359 3.092900 5.111922 37 H 3.909435 4.667240 7.042200 3.831388 5.900313 38 H 5.131428 4.526902 6.302525 0.971617 2.522116 39 H 6.390557 4.478974 4.486515 2.329511 3.892115 40 H 6.939096 2.573557 2.603292 5.817702 4.983178 41 H 8.298962 5.180627 2.589110 4.749577 5.407977 42 H 5.648209 2.991211 5.848542 4.863967 2.123783 43 H 2.442463 6.800095 11.063082 6.058346 6.587023 44 H 7.925198 5.990350 6.566496 4.655578 3.121597 45 H 4.421183 8.664674 12.603349 6.928215 7.921622 46 H 4.892587 7.453018 10.082596 3.979321 6.236172 47 H 6.760152 10.823921 14.448679 8.405869 9.670231 48 H 7.097970 9.901906 12.328686 6.219809 8.365166 6 7 8 9 10 6 N 0.000000 7 N 5.204240 0.000000 8 N 7.028835 2.251475 0.000000 9 N 7.589674 10.928222 13.015565 0.000000 10 C 3.206297 2.955287 4.401973 10.344653 0.000000 11 C 2.479838 4.452466 5.824874 10.010362 1.553481 12 C 3.578642 2.420383 3.594064 10.433116 1.543458 13 C 4.636223 3.280902 4.147245 11.760766 1.526421 14 C 2.980771 5.377105 6.881322 10.012353 2.539418 15 C 1.295277 4.924662 6.456405 8.845460 2.526166 16 C 5.505429 4.074009 4.245677 12.877456 2.557938 17 C 5.434200 3.598171 4.517554 12.113991 2.540598 18 C 1.375815 6.065117 7.817146 6.845020 4.389909 19 C 6.826945 4.960104 4.705666 14.160273 3.846165 20 C 6.768990 4.565260 4.953431 13.457870 3.829751 21 C 6.083687 2.197316 1.321118 12.484898 3.520806 22 C 2.309370 6.452720 7.903005 7.752181 4.739275 23 C 7.345220 5.140254 5.021210 14.397698 4.310269 24 C 2.448553 6.839150 8.751561 5.378746 5.506107 25 C 6.509847 1.320299 1.352119 12.078630 4.057653 26 C 3.734603 7.966572 9.785643 4.820141 6.773429 27 C 2.820667 6.750648 8.845711 4.820467 5.595282 28 C 4.865380 8.866246 10.773824 3.501933 7.877966 29 C 4.202127 7.787294 9.924593 3.501709 6.886881 30 C 5.056141 8.789463 10.841396 2.586251 7.931239 31 C 6.448597 9.942996 12.020542 1.159574 9.251054 32 H 3.318621 4.916810 5.905591 10.905136 2.132805 33 H 3.018488 2.715321 4.196015 9.465777 2.150648 34 H 3.978266 3.295411 3.911177 11.034881 2.194117 35 H 2.728096 5.317588 7.084712 9.208047 2.809806 36 H 4.013434 5.452011 6.765706 10.960115 2.750833 37 H 3.219135 6.383879 7.831071 10.051039 3.485424 38 H 3.790419 2.022746 4.123694 9.717737 1.926984 39 H 5.191798 3.546970 4.890784 11.395390 2.708297 40 H 7.568829 5.763530 5.187815 15.011301 4.704379 41 H 7.498604 5.172420 5.592346 13.846223 4.699437 42 H 6.387199 3.221636 2.148651 13.041970 3.915867 43 H 3.348734 7.282034 8.627180 7.722340 5.747027 44 H 7.239859 2.096558 2.144287 12.326577 4.891215 45 H 4.094965 8.303545 9.956694 5.620074 7.044614 46 H 2.439099 6.067750 8.220570 5.636899 4.839947 47 H 5.828571 9.780581 11.619299 3.483847 8.844208 48 H 4.828674 7.987454 10.189893 3.483532 7.230754 11 12 13 14 15 11 C 0.000000 12 C 2.538277 0.000000 13 C 2.516120 2.524395 0.000000 14 C 1.526016 3.890853 3.054015 0.000000 15 C 1.500162 2.876503 3.848267 2.482252 0.000000 16 C 3.166286 3.065144 1.390058 3.838614 4.484044 17 C 3.538522 3.649043 1.392207 3.573170 4.871468 18 C 3.660007 4.401053 5.861160 4.259255 2.213814 19 C 4.436984 4.368960 2.443193 4.849811 5.816367 20 C 4.712580 4.803909 2.431753 4.633056 6.126359 21 C 4.793270 2.523242 3.432212 5.994434 5.377000 22 C 3.901932 4.473846 6.137240 4.769714 2.429266 23 C 5.049945 5.066280 2.783864 5.155747 6.497177 24 C 4.919921 5.544784 6.994120 5.289990 3.574092 25 C 5.581893 3.464059 3.998256 6.491640 6.157182 26 C 6.148155 6.641977 8.275858 6.582197 4.716049 27 C 5.193924 5.856697 7.018419 5.293103 4.109249 28 C 7.334851 7.787542 9.377956 7.640691 5.960129 29 C 6.552313 7.127218 8.284389 6.557525 5.490957 30 C 7.512506 8.003961 9.386082 7.633883 6.288033 31 C 8.884212 9.333525 10.683946 8.931758 7.696453 32 H 1.090409 2.802039 2.632172 2.152568 2.108894 33 H 2.847003 1.088497 3.443980 4.169454 2.625638 34 H 2.715790 1.085477 2.893253 4.193735 3.015345 35 H 2.153255 4.161434 3.517045 1.086996 2.720441 36 H 2.163790 4.222167 2.678625 1.088683 3.432372 37 H 2.157601 4.687469 3.994296 1.088448 2.727166 38 H 3.217884 2.428088 2.676716 3.756304 3.736734 39 H 3.718455 3.897187 2.125199 3.561199 4.885823 40 H 5.153887 5.039865 3.415772 5.640503 6.466076 41 H 5.587751 5.716849 3.414000 5.323765 6.974822 42 H 4.944729 2.859076 3.758459 6.230484 5.516961 43 H 4.933377 5.329927 7.130604 5.814572 3.485183 44 H 6.436075 4.443704 4.779848 7.212155 7.011233 45 H 6.334658 6.773240 8.533460 6.910948 4.843338 46 H 4.540151 5.301657 6.187146 4.506335 3.702331 47 H 8.272176 8.666196 10.353239 8.623804 6.853526 48 H 7.012335 7.592080 8.541493 6.864723 6.119760 16 17 18 19 20 16 C 0.000000 17 C 2.366274 0.000000 18 C 6.619029 6.743650 0.000000 19 C 1.380350 2.780326 7.973312 0.000000 20 C 2.749456 1.388173 8.081397 2.420981 0.000000 21 C 3.410947 4.182156 6.836982 4.138420 4.804003 22 C 6.631852 7.218657 1.368580 7.985828 8.492447 23 C 2.357774 2.379777 8.595394 1.383272 1.382083 24 C 7.888207 7.715404 1.466497 9.231519 9.083691 25 C 4.525799 4.135308 7.347754 5.119564 4.765889 26 C 9.090139 9.062556 2.502853 10.451068 10.430071 27 C 8.092427 7.500827 2.474474 9.379723 8.865001 28 C 10.282500 10.052036 3.768516 11.633357 11.429453 29 C 9.408318 8.663575 3.750610 10.677066 10.014745 30 C 10.429832 9.878046 4.258800 11.740731 11.245804 31 C 11.772737 11.092721 5.685457 13.067586 12.448305 32 H 2.762515 3.831050 4.305355 3.980804 4.797303 33 H 4.117829 4.453443 3.631457 5.440119 5.703988 34 H 2.948171 4.200725 4.651626 4.234459 5.202671 35 H 4.557516 3.782330 4.045248 5.572688 4.940372 36 H 3.380848 2.936829 5.318458 4.155793 3.786737 37 H 4.559830 4.568857 4.300760 5.513347 5.517270 38 H 3.949178 2.842171 4.895824 4.994569 4.150735 39 H 3.343331 1.079621 6.517605 3.859905 2.142433 40 H 2.146504 3.859161 8.638090 1.078887 3.402939 41 H 3.828934 2.159407 8.837475 3.391527 1.079593 42 H 3.353599 4.695529 7.066238 4.017812 5.210630 43 H 7.544207 8.250291 2.210310 8.889871 9.512505 44 H 5.393299 4.648205 8.085649 5.858422 5.160348 45 H 9.206125 9.448430 2.733131 10.574070 10.794111 46 H 7.339132 6.553521 2.660359 8.577764 7.901979 47 H 11.206777 11.074434 4.640878 12.568393 12.452194 48 H 9.751083 8.751534 4.615184 10.961391 10.064418 21 22 23 24 25 21 C 0.000000 22 C 6.794588 0.000000 23 C 4.761456 8.801131 0.000000 24 C 7.896952 2.531791 9.738283 0.000000 25 C 2.087190 7.657368 5.202098 8.123181 0.000000 26 C 8.912038 3.017735 11.033346 1.399114 9.211207 27 C 8.142881 3.764972 9.692623 1.398731 8.033494 28 C 9.995594 4.397474 12.129857 2.417564 10.092370 29 C 9.313946 4.943836 10.918852 2.418326 9.025736 30 C 10.181992 5.202121 12.082417 2.792496 10.011502 31 C 11.437354 6.605325 13.347369 4.219172 11.124954 32 H 4.767327 4.221246 4.829626 5.677531 5.908289 33 H 3.238233 3.781131 6.088282 4.662699 3.880071 34 H 2.642301 4.406631 5.187416 5.938081 4.126739 35 H 6.316230 4.846645 5.701317 4.826430 6.494277 36 H 5.972422 5.788610 4.296462 6.344350 6.424814 37 H 6.863804 4.692699 5.909480 5.329494 7.510083 38 H 3.744415 5.590587 5.040046 5.600093 3.221386 39 H 4.667962 7.183014 3.362953 7.319131 4.212951 40 H 4.590185 8.503088 2.156422 9.959859 5.817753 41 H 5.635031 9.354038 2.137045 9.740895 5.273601 42 H 1.077114 6.822592 4.896087 8.239002 3.143602 43 H 7.510567 1.076283 9.768501 2.937851 8.441244 44 H 3.128072 8.504556 5.727086 8.733178 1.077063 45 H 8.999933 2.719124 11.276575 2.156636 9.517291 46 H 7.567180 4.027403 8.792761 2.139492 7.355912 47 H 10.826193 5.055286 13.115515 3.397026 10.980674 48 H 9.688210 5.882219 11.070221 3.398094 9.187763 26 27 28 29 30 26 C 0.000000 27 C 2.409096 0.000000 28 C 1.381127 2.782173 0.000000 29 C 2.782994 1.382010 2.421672 0.000000 30 C 2.404923 2.404244 1.399017 1.397784 0.000000 31 C 3.708783 3.708927 2.447010 2.446681 1.426677 32 H 6.798924 6.118396 8.060087 7.492809 8.367522 33 H 5.702959 5.017508 6.812978 6.248690 7.052743 34 H 6.926345 6.457300 8.164172 7.769302 8.540706 35 H 6.178757 4.575796 7.104281 5.757558 6.927794 36 H 7.654313 6.269013 8.695241 7.498599 8.630906 37 H 6.517430 5.458604 7.590777 6.699301 7.673593 38 H 6.893396 5.306141 7.759679 6.384566 7.541374 39 H 8.694885 6.926989 9.576570 7.997721 9.270364 40 H 11.122667 10.213484 12.353335 11.538119 12.548118 41 H 11.112810 9.389145 12.037405 10.459173 11.743931 42 H 9.189135 8.638874 10.351542 9.865003 10.663548 43 H 2.908083 4.307773 4.241073 5.305476 5.281285 44 H 9.824004 8.504086 10.603855 9.388701 10.407352 45 H 1.080621 3.394007 2.125333 3.863553 3.378813 46 H 3.383141 1.079584 3.861670 2.140834 3.386958 47 H 2.140118 3.862379 1.080218 3.399825 2.152151 48 H 3.863338 2.141622 3.399979 1.080356 2.150882 31 32 33 34 35 31 C 0.000000 32 H 9.764250 0.000000 33 H 8.371049 3.318640 0.000000 34 H 9.910728 2.561183 1.772612 0.000000 35 H 8.163245 3.051395 4.246433 4.686716 0.000000 36 H 9.900114 2.502389 4.719994 4.512778 1.770726 37 H 8.970910 2.478112 4.894923 4.821606 1.768288 38 H 8.714301 4.021778 2.545191 3.482330 3.454642 39 H 10.416913 4.278792 4.488006 4.651811 3.448865 40 H 13.901409 4.516187 6.118423 4.701603 6.455663 41 H 12.881948 5.766340 6.551585 6.204098 5.486747 42 H 11.964872 4.685953 3.630192 2.540504 6.708287 43 H 6.614175 5.154579 4.596394 5.166514 5.904774 44 H 11.433578 6.842551 4.767274 5.174719 7.103028 45 H 4.570258 6.834458 5.858493 6.893835 6.665182 46 H 4.584524 5.546385 4.580435 6.000724 3.685687 47 H 2.667770 8.937533 7.673755 8.976786 8.131858 48 H 2.667351 8.015428 6.768595 8.332072 5.953059 36 37 38 39 40 36 H 0.000000 37 H 1.767678 0.000000 38 H 3.935531 4.792840 0.000000 39 H 3.062230 4.609395 2.380727 0.000000 40 H 4.977160 6.181385 5.966331 4.938712 0.000000 41 H 4.436818 6.201818 4.705427 2.493244 4.286163 42 H 6.206910 6.988945 4.556963 5.337585 4.234233 43 H 6.830276 5.665694 6.565691 8.234471 9.341336 44 H 7.102143 8.264599 3.738233 4.568655 6.585347 45 H 7.989910 6.770205 7.381739 9.192357 11.158632 46 H 5.410930 4.802551 4.451576 5.925575 9.461362 47 H 9.690546 8.521907 8.767154 10.624953 13.251743 48 H 7.718449 7.075292 6.510450 7.982152 11.878124 41 42 43 44 45 41 H 0.000000 42 H 6.127887 0.000000 43 H 10.392920 7.469088 0.000000 44 H 5.467766 4.156336 9.292118 0.000000 45 H 11.550234 9.157779 2.244034 10.207180 0.000000 46 H 8.379000 8.122323 4.776640 7.799145 4.282110 47 H 13.082079 11.137320 4.688562 11.499734 2.448235 48 H 10.402836 10.324244 6.323713 9.442778 4.943876 46 47 48 46 H 0.000000 47 H 4.941886 0.000000 48 H 2.473588 4.291382 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900890 0.0620269 0.0603178 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3744976778 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3346817990 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125083.chk" B after Tr= -0.000000 0.000004 -0.000001 Rot= 1.000000 0.000002 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3321. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 2313 2227. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2905. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3632 238. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55927188 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 0.000000342 -0.000003558 -0.000002377 2 9 0.000000593 -0.000003511 -0.000000636 3 9 -0.000000431 0.000000002 -0.000000842 4 8 -0.000000196 0.000001947 -0.000000060 5 7 -0.000001598 -0.000002311 0.000003297 6 7 0.000000196 -0.000000113 -0.000000836 7 7 -0.000000899 0.000000957 0.000004452 8 7 -0.000000888 -0.000002981 0.000004306 9 7 -0.000000935 0.000004402 0.000000769 10 6 -0.000000314 -0.000001036 0.000000533 11 6 0.000000556 -0.000000139 -0.000001987 12 6 -0.000000071 -0.000002523 0.000001423 13 6 -0.000000040 -0.000000250 -0.000000392 14 6 0.000000576 0.000001041 -0.000002901 15 6 0.000000912 -0.000000293 -0.000001965 16 6 0.000000927 -0.000001488 -0.000000805 17 6 0.000000052 0.000001455 0.000000373 18 6 0.000000571 -0.000000676 -0.000001399 19 6 -0.000000834 -0.000001776 -0.000001324 20 6 -0.000000131 0.000001390 -0.000000012 21 6 0.000000798 -0.000002784 0.000004292 22 6 0.000000327 -0.000002429 -0.000001399 23 6 0.000001013 -0.000000021 0.000000314 24 6 -0.000000067 0.000000321 -0.000001352 25 6 -0.000000923 -0.000000081 0.000004491 26 6 0.000000498 0.000000027 -0.000001472 27 6 -0.000000120 0.000002275 -0.000000316 28 6 -0.000000622 0.000000797 -0.000000949 29 6 0.000000249 0.000003337 0.000000440 30 6 -0.000000070 0.000002583 -0.000000290 31 6 0.000000334 0.000004519 -0.000000556 32 1 0.000000539 -0.000002010 -0.000001949 33 1 -0.000000116 -0.000001656 0.000001402 34 1 -0.000000114 -0.000003100 0.000000894 35 1 0.000000303 0.000002223 -0.000002525 36 1 0.000000528 0.000001250 -0.000003288 37 1 0.000000934 0.000000631 -0.000004556 38 1 -0.000000394 0.000001401 0.000001884 39 1 -0.000000196 0.000002614 0.000000533 40 1 0.000000682 -0.000002888 -0.000000892 41 1 -0.000000382 0.000002784 0.000000335 42 1 -0.000000684 -0.000004015 0.000003188 43 1 0.000000591 -0.000003239 -0.000001672 44 1 -0.000001529 0.000000578 0.000006201 45 1 0.000000389 -0.000001700 -0.000001100 46 1 -0.000000213 0.000002837 -0.000000598 47 1 0.000000199 0.000000354 -0.000000694 48 1 -0.000000346 0.000004851 0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006201 RMS 0.000001859 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000857 RMS 0.000000239 Search for a local minimum. Step number 21 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 DE= -1.33D-10 DEPred=-1.31D-10 R= 1.01D+00 Trust test= 1.01D+00 RLast= 2.15D-04 DXMaxT set to 5.05D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 ITU= 0 Eigenvalues --- 0.00099 0.00273 0.00294 0.00446 0.00639 Eigenvalues --- 0.00807 0.01003 0.01372 0.01378 0.01601 Eigenvalues --- 0.01754 0.01858 0.01912 0.02110 0.02119 Eigenvalues --- 0.02180 0.02187 0.02201 0.02223 0.02226 Eigenvalues --- 0.02233 0.02240 0.02256 0.02260 0.02286 Eigenvalues --- 0.02290 0.02315 0.02319 0.02331 0.02410 Eigenvalues --- 0.02479 0.02522 0.02538 0.03241 0.03978 Eigenvalues --- 0.04297 0.04911 0.04963 0.05158 0.05570 Eigenvalues --- 0.05676 0.05748 0.05980 0.06230 0.06391 Eigenvalues --- 0.07417 0.07965 0.08314 0.09296 0.12701 Eigenvalues --- 0.15006 0.15445 0.15971 0.15982 0.15997 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16018 Eigenvalues --- 0.16040 0.16049 0.16112 0.16604 0.17048 Eigenvalues --- 0.18112 0.19181 0.20112 0.21717 0.22211 Eigenvalues --- 0.22677 0.22756 0.23278 0.23946 0.24101 Eigenvalues --- 0.24438 0.24567 0.24856 0.24961 0.25069 Eigenvalues --- 0.25186 0.25624 0.25826 0.26903 0.27802 Eigenvalues --- 0.28494 0.29329 0.29702 0.29904 0.32175 Eigenvalues --- 0.32511 0.33053 0.33377 0.34542 0.34947 Eigenvalues --- 0.34979 0.35035 0.35296 0.35401 0.35908 Eigenvalues --- 0.35934 0.35963 0.36014 0.36047 0.36087 Eigenvalues --- 0.36163 0.36230 0.36374 0.36562 0.36607 Eigenvalues --- 0.37596 0.41455 0.41918 0.42213 0.42915 Eigenvalues --- 0.43504 0.45134 0.45606 0.46199 0.46947 Eigenvalues --- 0.47166 0.47336 0.47914 0.48101 0.48286 Eigenvalues --- 0.48640 0.49707 0.49933 0.51460 0.52717 Eigenvalues --- 0.53536 0.53932 0.55613 0.57451 0.61653 Eigenvalues --- 0.65272 0.66324 1.28976 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-4.95246487D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.89382085D-04 Quartic linear search produced a step of -0.12579. Iteration 1 RMS(Cart)= 0.00003455 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29424 -0.00000 -0.00000 0.00000 0.00000 3.29424 R2 3.23197 0.00000 0.00000 -0.00000 -0.00000 3.23197 R3 2.55482 0.00000 -0.00000 0.00000 0.00000 2.55482 R4 2.53272 0.00000 -0.00000 0.00000 0.00000 2.53272 R5 2.65782 0.00000 0.00000 0.00000 0.00000 2.65782 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55153 0.00000 -0.00000 0.00000 0.00000 2.55153 R8 2.73095 0.00000 -0.00000 0.00000 0.00000 2.73095 R9 2.53005 -0.00000 -0.00000 -0.00000 -0.00000 2.53005 R10 2.44772 -0.00000 -0.00000 -0.00000 -0.00000 2.44772 R11 2.59991 -0.00000 -0.00000 -0.00000 -0.00000 2.59991 R12 2.49500 -0.00000 0.00000 -0.00000 -0.00000 2.49500 R13 2.49655 0.00000 0.00000 0.00000 0.00000 2.49655 R14 2.55514 -0.00000 -0.00000 0.00000 0.00000 2.55514 R15 2.19128 -0.00000 0.00000 -0.00000 -0.00000 2.19128 R16 2.93565 -0.00000 -0.00000 0.00000 -0.00000 2.93565 R17 2.91671 0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88452 -0.00000 0.00000 -0.00000 -0.00000 2.88452 R19 2.88375 0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83490 -0.00000 0.00000 -0.00000 -0.00000 2.83489 R21 2.06058 0.00000 0.00000 0.00000 0.00000 2.06058 R22 2.05696 0.00000 0.00000 0.00000 0.00000 2.05696 R23 2.05125 0.00000 -0.00000 0.00000 0.00000 2.05125 R24 2.62683 -0.00000 0.00000 -0.00000 -0.00000 2.62683 R25 2.63089 -0.00000 -0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 -0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.05731 0.00000 -0.00000 0.00000 0.00000 2.05731 R28 2.05687 0.00000 -0.00000 0.00000 0.00000 2.05687 R29 2.60848 0.00000 -0.00000 0.00000 0.00000 2.60848 R30 2.62327 0.00000 0.00000 -0.00000 -0.00000 2.62327 R31 2.04019 0.00000 -0.00000 0.00000 0.00000 2.04019 R32 2.58624 0.00000 0.00000 0.00000 0.00000 2.58624 R33 2.77128 -0.00000 0.00000 -0.00000 -0.00000 2.77128 R34 2.61401 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 0.00000 0.00000 1.86446 A3 2.09305 0.00000 0.00000 -0.00000 -0.00000 2.09305 A4 1.91283 -0.00000 0.00000 -0.00000 -0.00000 1.91283 A5 2.26839 0.00000 -0.00000 0.00000 0.00000 2.26839 A6 1.95332 0.00000 -0.00000 0.00000 -0.00000 1.95332 A7 1.79044 0.00000 -0.00000 0.00000 0.00000 1.79044 A8 1.79169 0.00000 0.00000 0.00000 0.00000 1.79170 A9 1.87202 0.00000 -0.00000 0.00000 0.00000 1.87202 A10 1.89700 -0.00000 0.00000 -0.00000 -0.00000 1.89700 A11 1.92941 -0.00000 0.00000 -0.00000 -0.00000 1.92941 A12 1.92145 -0.00000 -0.00000 0.00000 0.00000 1.92145 A13 1.91214 -0.00000 -0.00000 0.00000 0.00000 1.91214 A14 1.93090 0.00000 -0.00000 -0.00000 -0.00000 1.93090 A15 1.93901 0.00000 0.00000 -0.00000 -0.00000 1.93901 A16 1.94823 -0.00000 0.00000 -0.00000 -0.00000 1.94823 A17 1.85396 0.00000 -0.00000 0.00000 0.00000 1.85396 A18 1.92368 0.00000 -0.00000 0.00000 0.00000 1.92368 A19 1.91271 -0.00000 0.00000 0.00000 0.00000 1.91271 A20 1.88398 -0.00000 -0.00000 -0.00000 -0.00000 1.88398 A21 1.92838 0.00000 0.00000 -0.00000 -0.00000 1.92838 A22 1.90165 -0.00000 0.00000 -0.00000 -0.00000 1.90165 A23 1.88102 -0.00000 -0.00000 0.00000 0.00000 1.88102 A24 1.89118 -0.00000 0.00000 -0.00000 -0.00000 1.89118 A25 1.95426 -0.00000 -0.00000 0.00000 0.00000 1.95426 A26 1.90677 0.00000 -0.00000 0.00000 0.00000 1.90677 A27 2.13823 -0.00000 -0.00000 -0.00000 -0.00000 2.13823 A28 2.11114 0.00000 0.00000 0.00000 0.00000 2.11114 A29 2.03381 0.00000 0.00000 0.00000 0.00000 2.03381 A30 1.91715 -0.00000 0.00000 0.00000 0.00000 1.91715 A31 1.93000 0.00000 -0.00000 0.00000 0.00000 1.93000 A32 1.92166 0.00000 0.00000 0.00000 0.00000 1.92166 A33 1.90157 -0.00000 -0.00000 -0.00000 -0.00000 1.90157 A34 1.89802 -0.00000 0.00000 -0.00000 -0.00000 1.89802 A35 1.89490 -0.00000 0.00000 -0.00000 -0.00000 1.89490 A36 1.98687 0.00000 0.00000 0.00000 0.00000 1.98687 A37 2.11706 -0.00000 -0.00000 0.00000 0.00000 2.11706 A38 2.17925 0.00000 0.00000 -0.00000 -0.00000 2.17925 A39 2.07531 -0.00000 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0.00000 0.00000 0.00000 -0.00202 D100 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D101 -3.13963 -0.00000 -0.00000 0.00000 -0.00000 -3.13963 D102 0.00729 -0.00000 -0.00000 0.00000 0.00000 0.00729 D103 0.00227 -0.00000 -0.00000 0.00000 0.00000 0.00227 D104 -3.13401 0.00000 -0.00000 0.00000 0.00000 -3.13400 D105 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 D106 0.00048 0.00000 0.00000 -0.00000 -0.00000 0.00048 D107 -0.00142 0.00000 0.00000 -0.00000 -0.00000 -0.00142 D108 -3.14141 -0.00000 0.00000 -0.00000 -0.00000 -3.14141 D109 -0.00169 0.00000 0.00000 -0.00000 -0.00000 -0.00169 D110 -3.14041 0.00000 -0.00000 0.00000 0.00000 -3.14041 D111 3.13466 -0.00000 0.00000 -0.00000 -0.00000 3.13466 D112 -0.00406 -0.00000 0.00000 -0.00000 -0.00000 -0.00406 D113 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 D114 -3.14099 -0.00000 -0.00000 -0.00000 -0.00000 -3.14099 D115 3.13998 0.00000 0.00000 0.00000 0.00000 3.13998 D116 -0.00103 0.00000 -0.00000 0.00000 0.00000 -0.00103 D117 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13897 -0.00000 0.00000 -0.00000 -0.00000 3.13897 D120 -0.00120 0.00000 0.00000 -0.00000 -0.00000 -0.00120 D121 0.00059 0.00000 -0.00000 0.00000 0.00000 0.00059 D122 3.14076 0.00000 -0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 0.00000 -0.00000 0.00000 0.00000 -3.14159 D124 -0.00142 0.00000 0.00000 -0.00000 -0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000158 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-4.787342D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746899 -1.564129 2.599613 2 9 0 -3.557594 -0.955792 1.729738 3 9 0 -6.923186 -0.957229 -1.512992 4 8 0 -0.782830 0.323476 -1.210046 5 7 0 -2.190902 1.985917 0.815882 6 7 0 1.565308 -1.041177 0.233487 7 7 0 -1.983123 2.729339 -0.291918 8 7 0 -3.806840 3.454467 0.811432 9 7 0 8.667525 0.760226 -1.745552 10 6 0 -1.504051 -0.181388 -0.113198 11 6 0 -0.862954 -1.542768 0.272732 12 6 0 -1.381215 0.814036 1.059961 13 6 0 -2.968618 -0.393987 -0.487098 14 6 0 -0.774574 -2.470503 -0.935665 15 6 0 0.493555 -1.360726 0.886921 16 6 0 -3.929621 -0.773387 0.442843 17 6 0 -3.407203 -0.212905 -1.795950 18 6 0 2.658498 -0.932433 1.061724 19 6 0 -5.260529 -0.969383 0.133594 20 6 0 -4.733914 -0.399050 -2.159558 21 6 0 -3.286717 2.421438 1.449929 22 6 0 2.399194 -1.179553 2.382597 23 6 0 -5.637081 -0.774503 -1.183096 24 6 0 3.955955 -0.572926 0.480370 25 6 0 -2.977239 3.597025 -0.246711 26 6 0 5.120949 -0.527836 1.253854 27 6 0 4.037522 -0.266504 -0.881944 28 6 0 6.333098 -0.184630 0.687803 29 6 0 5.244965 0.077321 -1.459715 30 6 0 6.401458 0.120428 -0.675837 31 6 0 7.651543 0.473559 -1.265744 32 1 0 -1.516170 -1.984537 1.025820 33 1 0 -0.338946 1.115959 1.145651 34 1 0 -1.705541 0.376920 1.999111 35 1 0 -0.101728 -2.047491 -1.677216 36 1 0 -1.756312 -2.606967 -1.385997 37 1 0 -0.393796 -3.444143 -0.632755 38 1 0 -1.027180 1.259504 -1.300505 39 1 0 -2.679500 0.075273 -2.539579 40 1 0 -5.971726 -1.259372 0.891289 41 1 0 -5.066839 -0.257702 -3.176761 42 1 0 -3.654079 1.967721 2.355114 43 1 0 3.073918 -1.158347 3.220859 44 1 0 -3.099305 4.356392 -1.000719 45 1 0 5.085789 -0.767043 2.307080 46 1 0 3.137978 -0.301425 -1.477849 47 1 0 7.227713 -0.153456 1.292422 48 1 0 5.299042 0.313105 -2.512640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433442 0.000000 3 F 8.724223 4.673598 0.000000 4 O 4.518476 4.240067 6.279805 0.000000 5 N 4.941174 3.369960 6.039890 2.975022 0.000000 6 N 2.557700 5.337619 8.666705 3.075681 4.859176 7 N 5.852166 4.488457 6.283791 2.841098 1.350211 8 N 7.008597 4.511739 5.880274 4.799386 2.183555 9 N 9.328419 12.824815 15.686747 9.475586 11.223578 10 C 3.786568 2.865860 5.650521 1.406456 2.456046 11 C 2.829569 3.119053 6.344926 2.384935 3.809210 12 C 3.543313 2.884010 6.361675 2.398259 1.445155 13 C 4.970119 2.361542 4.124113 2.411446 2.822507 14 C 3.954059 4.140522 6.358360 2.807432 4.993354 15 C 1.743236 4.157658 7.805796 2.977073 4.290848 16 C 5.210256 1.351952 3.580576 3.719871 3.282691 17 C 6.197043 3.606241 3.605027 2.741955 3.624344 18 C 2.533447 6.251926 9.921616 4.310567 5.665146 19 C 6.521056 2.334063 2.340047 4.850427 4.315313 20 C 7.351628 4.101257 2.350004 4.127310 4.583473 21 C 5.785895 3.399610 5.780848 4.212643 1.338845 22 C 1.710284 5.996633 10.106028 5.029061 5.791699 23 C 7.462412 3.583536 1.340257 4.976950 4.846852 24 C 3.971362 7.626331 11.066928 5.110492 6.666640 25 C 6.971963 4.997129 6.157532 4.057039 2.084010 26 C 4.692258 8.702109 12.365314 6.453692 7.744284 27 C 4.963192 8.061128 11.000566 4.867394 6.837344 28 C 6.063305 9.975275 13.459922 7.382171 8.796946 29 C 6.277349 9.419393 12.212168 6.037983 8.007072 30 C 6.748358 10.301832 13.394339 7.206983 8.918179 31 C 8.171125 11.690197 14.646878 8.435893 10.173206 32 H 2.788377 2.391909 6.061086 3.296029 4.032846 33 H 3.236656 3.872080 7.397210 2.524751 2.072514 34 H 3.184766 2.297560 6.429514 3.339601 2.055354 35 H 4.386921 4.974148 6.909988 2.510703 5.181560 36 H 4.820650 3.959647 5.425344 3.092915 5.111920 37 H 3.909456 4.667213 7.042194 3.831392 5.900313 38 H 5.131392 4.526909 6.302535 0.971617 2.522106 39 H 6.390551 4.478974 4.486515 2.329510 3.892095 40 H 6.939104 2.573556 2.603293 5.817702 4.983194 41 H 8.298964 5.180626 2.589109 4.749576 5.407961 42 H 5.648217 2.991210 5.848474 4.863947 2.123783 43 H 2.442462 6.800104 11.063087 6.058318 6.587005 44 H 7.925165 5.990385 6.566510 4.655565 3.121599 45 H 4.421187 8.664700 12.603358 6.928211 7.921660 46 H 4.892584 7.453019 10.082576 3.979316 6.236192 47 H 6.760155 10.823946 14.448679 8.405867 9.670279 48 H 7.097968 9.901912 12.328662 6.219809 8.365203 6 7 8 9 10 6 N 0.000000 7 N 5.204248 0.000000 8 N 7.028855 2.251474 0.000000 9 N 7.589673 10.928255 13.015640 0.000000 10 C 3.206305 2.955297 4.401956 10.344669 0.000000 11 C 2.479837 4.452472 5.824862 10.010359 1.553481 12 C 3.578669 2.420384 3.594064 10.433167 1.543457 13 C 4.636225 3.280924 4.147215 11.760771 1.526420 14 C 2.980761 5.377115 6.881298 10.012330 2.539417 15 C 1.295277 4.924655 6.456406 8.845458 2.526164 16 C 5.505432 4.074042 4.245666 12.877466 2.557936 17 C 5.434198 3.598182 4.517496 12.113983 2.540597 18 C 1.375815 6.065111 7.817169 6.845020 4.389912 19 C 6.826946 4.960141 4.705648 14.160277 3.846164 20 C 6.768988 4.565277 4.953367 13.457857 3.829750 21 C 6.083715 2.197315 1.321118 12.484976 3.520791 22 C 2.309369 6.452687 7.903009 7.752183 4.739266 23 C 7.345218 5.140283 5.021166 14.397691 4.310267 24 C 2.448551 6.839154 8.751599 5.378747 5.506114 25 C 6.509857 1.320299 1.352120 12.078679 4.057648 26 C 3.734601 7.966582 9.785698 4.820140 6.773439 27 C 2.820664 6.750657 8.845742 4.820469 5.595288 28 C 4.865378 8.866262 10.773888 3.501931 7.877977 29 C 4.202124 7.787311 9.924636 3.501711 6.886890 30 C 5.056139 8.789482 10.841454 2.586251 7.931249 31 C 6.448595 9.943021 12.020608 1.159574 9.251066 32 H 3.318618 4.916819 5.905582 10.905130 2.132806 33 H 3.018520 2.715312 4.196023 9.465839 2.150646 34 H 3.978301 3.295412 3.911180 11.034941 2.194119 35 H 2.728088 5.317594 7.084685 9.208026 2.809804 36 H 4.013426 5.452029 6.765674 10.960093 2.750834 37 H 3.219117 6.383887 7.831051 10.050999 3.485424 38 H 3.790416 2.022743 4.123670 9.717749 1.926986 39 H 5.191796 3.546968 4.890717 11.395377 2.708298 40 H 7.568831 5.763571 5.187811 15.011308 4.704378 41 H 7.498600 5.172431 5.592270 13.846202 4.699436 42 H 6.387235 3.221636 2.148651 13.042064 3.915847 43 H 3.348734 7.281989 8.627179 7.722344 5.747015 44 H 7.239863 2.096559 2.144287 12.326616 4.891213 45 H 4.094963 8.303554 9.956755 5.620072 7.044624 46 H 2.439097 6.067754 8.220585 5.636902 4.839949 47 H 5.828569 9.780600 11.619372 3.483843 8.844220 48 H 4.828670 7.987473 10.189931 3.483536 7.230761 11 12 13 14 15 11 C 0.000000 12 C 2.538277 0.000000 13 C 2.516120 2.524393 0.000000 14 C 1.526016 3.890853 3.054007 0.000000 15 C 1.500162 2.876507 3.848266 2.482252 0.000000 16 C 3.166280 3.065146 1.390058 3.838595 4.484045 17 C 3.538528 3.649036 1.392207 3.573175 4.871468 18 C 3.660006 4.401072 5.861161 4.259249 2.213813 19 C 4.436981 4.368961 2.443194 4.849791 5.816368 20 C 4.712585 4.803902 2.431752 4.633056 6.126360 21 C 4.793262 2.523243 3.432184 5.994415 5.377007 22 C 3.901931 4.473841 6.137236 4.769718 2.429265 23 C 5.049946 5.066276 2.783864 5.155736 6.497178 24 C 4.919918 5.544815 6.994121 5.289977 3.574091 25 C 5.581890 3.464060 3.998254 6.491632 6.157177 26 C 6.148152 6.642014 8.275863 6.582183 4.716048 27 C 5.193919 5.856729 7.018415 5.293087 4.109246 28 C 7.334848 7.787584 9.377961 7.640672 5.960127 29 C 6.552308 7.127256 8.284386 6.557506 5.490954 30 C 7.512502 8.004004 9.386083 7.633863 6.288031 31 C 8.884208 9.333571 10.683948 8.931736 7.696451 32 H 1.090409 2.802033 2.632181 2.152568 2.108893 33 H 2.847000 1.088497 3.443978 4.169456 2.625637 34 H 2.715795 1.085477 2.893251 4.193737 3.015361 35 H 2.153255 4.161438 3.517032 1.086995 2.720442 36 H 2.163790 4.222165 2.678617 1.088683 3.432372 37 H 2.157601 4.687470 3.994293 1.088449 2.727166 38 H 3.217884 2.428083 2.676723 3.756311 3.736719 39 H 3.718466 3.897179 2.125199 3.561216 4.885823 40 H 5.153880 5.039867 3.415772 5.640478 6.466077 41 H 5.587759 5.716840 3.413999 5.323772 6.974823 42 H 4.944718 2.859077 3.758417 6.230459 5.516976 43 H 4.933375 5.329914 7.130598 5.814579 3.485182 44 H 6.436073 4.443705 4.779852 7.212150 7.011224 45 H 6.334656 6.773276 8.533468 6.910935 4.843338 46 H 4.540145 5.301683 6.187137 4.506320 3.702327 47 H 8.272173 8.666240 10.353246 8.623785 6.853525 48 H 7.012329 7.592117 8.541487 6.864702 6.119757 16 17 18 19 20 16 C 0.000000 17 C 2.366274 0.000000 18 C 6.619035 6.743645 0.000000 19 C 1.380350 2.780327 7.973317 0.000000 20 C 2.749455 1.388173 8.081393 2.420981 0.000000 21 C 3.410932 4.182106 6.837012 4.138398 4.803950 22 C 6.631856 7.218650 1.368580 7.985834 8.492443 23 C 2.357773 2.379777 8.595393 1.383271 1.382083 24 C 7.888213 7.715396 1.466496 9.231523 9.083682 25 C 4.525817 4.135285 7.347756 5.119583 4.765869 26 C 9.090151 9.062552 2.502853 10.451078 10.430067 27 C 8.092426 7.500814 2.474473 9.379719 8.864985 28 C 10.282512 10.052030 3.768516 11.633366 11.429445 29 C 9.408319 8.663561 3.750609 10.677061 10.014726 30 C 10.429839 9.878036 4.258800 11.740733 11.245790 31 C 11.772744 11.092710 5.685457 13.067588 12.448290 32 H 2.762516 3.831067 4.305353 3.980809 4.797320 33 H 4.117830 4.453437 3.631477 5.440119 5.703982 34 H 2.948171 4.200719 4.651659 4.234458 5.202663 35 H 4.557494 3.782323 4.045244 5.572664 4.940361 36 H 3.380820 2.936841 5.318454 4.155765 3.786742 37 H 4.559814 4.568867 4.300750 5.513331 5.517277 38 H 3.949187 2.842176 4.895808 4.994580 4.150742 39 H 3.343331 1.079621 6.517597 3.859906 2.142433 40 H 2.146504 3.859161 8.638096 1.078887 3.402939 41 H 3.828933 2.159407 8.837469 3.391527 1.079593 42 H 3.353563 4.695467 7.066285 4.017763 5.210558 43 H 7.544211 8.250282 2.210310 8.889877 9.512500 44 H 5.393322 4.648190 8.085643 5.858449 5.160338 45 H 9.206142 9.448431 2.733131 10.574086 10.794112 46 H 7.339125 6.553504 2.660358 8.577753 7.901958 47 H 11.206792 11.074430 4.640878 12.568405 12.452189 48 H 9.751080 8.751516 4.615183 10.961381 10.064395 21 22 23 24 25 21 C 0.000000 22 C 6.794600 0.000000 23 C 4.761414 8.801132 0.000000 24 C 7.896997 2.531792 9.738279 0.000000 25 C 2.087191 7.657348 5.202098 8.123196 0.000000 26 C 8.912099 3.017739 11.033348 1.399114 9.211233 27 C 8.142920 3.764971 9.692610 1.398731 8.033508 28 C 9.995663 4.397477 12.129856 2.417564 10.092404 29 C 9.313996 4.943836 10.918839 2.418326 9.025759 30 C 10.182056 5.202123 12.082410 2.792497 10.011534 31 C 11.437424 6.605328 13.347360 4.219173 11.124993 32 H 4.767319 4.221245 4.829638 5.677527 5.908290 33 H 3.238243 3.781113 6.088279 4.662736 3.880071 34 H 2.642305 4.406644 5.187410 5.938124 4.126743 35 H 6.316211 4.846649 5.701297 4.826418 6.494264 36 H 5.972393 5.788613 4.296448 6.344339 6.424808 37 H 6.863790 4.692708 5.909474 5.329472 7.510077 38 H 3.744395 5.590552 5.040055 5.600085 3.221369 39 H 4.667909 7.183003 3.362953 7.319120 4.212912 40 H 4.590176 8.503097 2.156422 9.959865 5.817782 41 H 5.634970 9.354032 2.137045 9.740882 5.273570 42 H 1.077114 6.822624 4.896020 8.239064 3.143602 43 H 7.510575 1.076283 9.768503 2.937854 8.441214 44 H 3.128073 8.504528 5.727097 8.733183 1.077063 45 H 8.999999 2.719129 11.276583 2.156635 9.517319 46 H 7.567204 4.027401 8.792743 2.139491 7.355915 47 H 10.826270 5.055289 13.115517 3.397025 10.980714 48 H 9.688255 5.882218 11.070201 3.398094 9.187785 26 27 28 29 30 26 C 0.000000 27 C 2.409095 0.000000 28 C 1.381127 2.782172 0.000000 29 C 2.782993 1.382010 2.421671 0.000000 30 C 2.404923 2.404244 1.399017 1.397784 0.000000 31 C 3.708784 3.708928 2.447010 2.446681 1.426677 32 H 6.798920 6.118390 8.060083 7.492802 8.367517 33 H 5.703001 5.017551 6.813026 6.248741 7.052796 34 H 6.926395 6.457340 8.164226 7.769348 8.540758 35 H 6.178743 4.575780 7.104263 5.757539 6.927774 36 H 7.654300 6.268999 8.695224 7.498581 8.630887 37 H 6.517404 5.458578 7.590745 6.699269 7.673559 38 H 6.893389 5.306138 7.759677 6.384568 7.541376 39 H 8.694876 6.926972 9.576558 7.997703 9.270348 40 H 11.122681 10.213481 12.353347 11.538116 12.548124 41 H 11.112801 9.389124 12.037391 10.459149 11.743911 42 H 9.189216 8.638926 10.351631 9.865066 10.663629 43 H 2.908090 4.307773 4.241079 5.305478 5.281290 44 H 9.824019 8.504091 10.603877 9.388715 10.407374 45 H 1.080621 3.394006 2.125334 3.863552 3.378814 46 H 3.383140 1.079585 3.861669 2.140835 3.386958 47 H 2.140117 3.862378 1.080218 3.399824 2.152151 48 H 3.863337 2.141622 3.399978 1.080356 2.150882 31 32 33 34 35 31 C 0.000000 32 H 9.764244 0.000000 33 H 8.371106 3.318629 0.000000 34 H 9.910784 2.561179 1.772613 0.000000 35 H 8.163224 3.051395 4.246442 4.686722 0.000000 36 H 9.900093 2.502389 4.719995 4.512773 1.770726 37 H 8.970873 2.478113 4.894923 4.821609 1.768287 38 H 8.714307 4.021779 2.545182 3.482326 3.454647 39 H 10.416897 4.278811 4.487999 4.651805 3.448870 40 H 13.901414 4.516187 6.118424 4.701602 6.455635 41 H 12.881925 5.766360 6.551578 6.204089 5.486739 42 H 11.964959 4.685940 3.630208 2.540510 6.708265 43 H 6.614180 5.154579 4.596368 5.166521 5.904781 44 H 11.433607 6.842555 4.767272 5.174722 7.103015 45 H 4.570258 6.834455 5.858529 6.893886 6.665170 46 H 4.584525 5.546379 4.580472 6.000756 3.685673 47 H 2.667770 8.937528 7.673804 8.976844 8.131840 48 H 2.667351 8.015421 6.768646 8.332115 5.953038 36 37 38 39 40 36 H 0.000000 37 H 1.767678 0.000000 38 H 3.935549 4.792845 0.000000 39 H 3.062261 4.609415 2.380728 0.000000 40 H 4.977124 6.181362 5.966342 4.938713 0.000000 41 H 4.436832 6.201831 4.705433 2.493244 4.286163 42 H 6.206868 6.988926 4.556943 5.337526 4.234194 43 H 6.830281 5.665708 6.565648 8.234456 9.341347 44 H 7.102143 8.264594 3.738220 4.568621 6.585385 45 H 7.989899 6.770181 7.381731 9.192351 11.158651 46 H 5.410918 4.802529 4.451571 5.925556 9.461352 47 H 9.690528 8.521873 8.767153 10.624942 13.251760 48 H 7.718430 7.075259 6.510455 7.982131 11.878115 41 42 43 44 45 41 H 0.000000 42 H 6.127809 0.000000 43 H 10.392912 7.469121 0.000000 44 H 5.467743 4.156337 9.292079 0.000000 45 H 11.550230 9.157868 2.244045 10.207198 0.000000 46 H 8.378976 8.122356 4.776639 7.799141 4.282109 47 H 13.082067 11.137419 4.688570 11.499761 2.448235 48 H 10.402806 10.324300 6.323714 9.442791 4.943875 46 47 48 46 H 0.000000 47 H 4.941885 0.000000 48 H 2.473588 4.291381 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900898 0.0620267 0.0603178 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3749521279 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3351362063 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125083.chk" B after Tr= 0.000001 -0.000002 -0.000003 Rot= 1.000000 0.000002 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 238. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3632 238. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 225. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 2788 2596. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55927188 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 0.000000220 -0.000003314 -0.000002424 2 9 0.000000351 -0.000003351 -0.000000781 3 9 -0.000000118 0.000000019 -0.000000673 4 8 -0.000000040 0.000001555 -0.000000003 5 7 -0.000001187 -0.000001497 0.000003226 6 7 0.000000118 -0.000000240 -0.000000800 7 7 -0.000000589 -0.000000029 0.000003526 8 7 -0.000000429 -0.000002340 0.000005077 9 7 -0.000000849 0.000004821 0.000000511 10 6 -0.000000104 -0.000000791 0.000000288 11 6 0.000000364 -0.000000198 -0.000001849 12 6 0.000000065 -0.000001629 0.000001695 13 6 -0.000000287 -0.000000267 -0.000000242 14 6 0.000000524 0.000000786 -0.000003069 15 6 0.000000901 -0.000000585 -0.000002035 16 6 0.000000580 -0.000001790 -0.000000512 17 6 -0.000000135 0.000001417 0.000000067 18 6 0.000000171 -0.000000355 -0.000001214 19 6 -0.000000116 -0.000001683 -0.000000868 20 6 -0.000000004 0.000001395 0.000000010 21 6 -0.000000161 -0.000003289 0.000003856 22 6 0.000000832 -0.000002797 -0.000001338 23 6 0.000000416 0.000000037 -0.000000297 24 6 0.000000319 0.000000400 -0.000001097 25 6 -0.000001279 -0.000000554 0.000005284 26 6 0.000000641 -0.000000040 -0.000001206 27 6 -0.000000073 0.000002368 -0.000001047 28 6 -0.000000507 0.000000733 -0.000000431 29 6 -0.000000069 0.000003326 0.000000367 30 6 -0.000000136 0.000002925 -0.000000763 31 6 0.000000232 0.000003761 -0.000000042 32 1 0.000000481 -0.000001941 -0.000002183 33 1 -0.000000267 -0.000001573 0.000001592 34 1 -0.000000122 -0.000003138 0.000000643 35 1 0.000000361 0.000002283 -0.000002582 36 1 0.000000626 0.000001288 -0.000003184 37 1 0.000000914 0.000000746 -0.000004531 38 1 -0.000000455 0.000001461 0.000001918 39 1 -0.000000208 0.000002613 0.000000620 40 1 0.000000562 -0.000002896 -0.000000880 41 1 -0.000000418 0.000002772 0.000000273 42 1 -0.000000676 -0.000004046 0.000003080 43 1 0.000000735 -0.000003275 -0.000001736 44 1 -0.000001351 0.000000450 0.000006177 45 1 0.000000362 -0.000001663 -0.000001221 46 1 -0.000000044 0.000002863 -0.000000496 47 1 0.000000226 0.000000373 -0.000000668 48 1 -0.000000375 0.000004889 -0.000000037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006177 RMS 0.000001834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000677 RMS 0.000000143 Search for a local minimum. Step number 22 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 22 DE= -9.64D-11 DEPred=-4.79D-11 R= 2.01D+00 Trust test= 2.01D+00 RLast= 1.33D-04 DXMaxT set to 5.05D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 ITU= 1 0 Eigenvalues --- 0.00098 0.00255 0.00337 0.00441 0.00637 Eigenvalues --- 0.00802 0.01001 0.01359 0.01384 0.01602 Eigenvalues --- 0.01741 0.01858 0.01917 0.02110 0.02119 Eigenvalues --- 0.02180 0.02187 0.02198 0.02223 0.02227 Eigenvalues --- 0.02234 0.02241 0.02256 0.02260 0.02285 Eigenvalues --- 0.02296 0.02315 0.02320 0.02332 0.02410 Eigenvalues --- 0.02480 0.02522 0.02538 0.03184 0.03938 Eigenvalues --- 0.04163 0.04918 0.04975 0.05171 0.05562 Eigenvalues --- 0.05674 0.05748 0.05988 0.06235 0.06418 Eigenvalues --- 0.07500 0.08004 0.08289 0.09309 0.12685 Eigenvalues --- 0.15058 0.15514 0.15914 0.15974 0.15986 Eigenvalues --- 0.15999 0.16001 0.16001 0.16004 0.16010 Eigenvalues --- 0.16021 0.16052 0.16125 0.16647 0.17028 Eigenvalues --- 0.18025 0.19288 0.20372 0.21838 0.22200 Eigenvalues --- 0.22696 0.22831 0.23119 0.23906 0.23996 Eigenvalues --- 0.24434 0.24603 0.24863 0.25001 0.25074 Eigenvalues --- 0.25174 0.25648 0.25855 0.26992 0.27619 Eigenvalues --- 0.28171 0.29344 0.29617 0.30287 0.31633 Eigenvalues --- 0.32682 0.33367 0.33558 0.34577 0.34963 Eigenvalues --- 0.34980 0.35037 0.35308 0.35428 0.35846 Eigenvalues --- 0.35934 0.35952 0.35987 0.36021 0.36070 Eigenvalues --- 0.36155 0.36290 0.36373 0.36474 0.36737 Eigenvalues --- 0.37779 0.41430 0.41972 0.42231 0.42912 Eigenvalues --- 0.43512 0.45078 0.45599 0.46210 0.46541 Eigenvalues --- 0.47206 0.47369 0.47857 0.48091 0.48232 Eigenvalues --- 0.48499 0.49752 0.50409 0.51194 0.52705 Eigenvalues --- 0.53532 0.53930 0.55689 0.57510 0.61114 Eigenvalues --- 0.65000 0.66551 1.28689 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-1.67696057D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.81499825D-04 Quartic linear search produced a step of -0.05789. Iteration 1 RMS(Cart)= 0.00001837 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29424 -0.00000 -0.00000 -0.00000 -0.00000 3.29424 R2 3.23197 0.00000 0.00000 0.00000 0.00000 3.23197 R3 2.55482 0.00000 -0.00000 -0.00000 -0.00000 2.55482 R4 2.53272 0.00000 -0.00000 0.00000 0.00000 2.53272 R5 2.65782 0.00000 -0.00000 0.00000 0.00000 2.65782 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55153 0.00000 -0.00000 0.00000 0.00000 2.55153 R8 2.73095 -0.00000 -0.00000 0.00000 0.00000 2.73095 R9 2.53005 -0.00000 0.00000 -0.00000 -0.00000 2.53005 R10 2.44772 -0.00000 0.00000 -0.00000 -0.00000 2.44772 R11 2.59991 0.00000 0.00000 0.00000 0.00000 2.59991 R12 2.49500 -0.00000 0.00000 -0.00000 0.00000 2.49500 R13 2.49655 -0.00000 -0.00000 0.00000 0.00000 2.49655 R14 2.55514 -0.00000 -0.00000 -0.00000 -0.00000 2.55514 R15 2.19128 -0.00000 0.00000 -0.00000 -0.00000 2.19128 R16 2.93565 -0.00000 0.00000 -0.00000 -0.00000 2.93565 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88452 0.00000 0.00000 0.00000 0.00000 2.88452 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83489 0.00000 0.00000 0.00000 0.00000 2.83490 R21 2.06058 0.00000 -0.00000 0.00000 0.00000 2.06058 R22 2.05696 -0.00000 -0.00000 -0.00000 -0.00000 2.05696 R23 2.05125 -0.00000 -0.00000 -0.00000 -0.00000 2.05125 R24 2.62683 -0.00000 0.00000 -0.00000 -0.00000 2.62683 R25 2.63089 -0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.05731 -0.00000 -0.00000 0.00000 0.00000 2.05731 R28 2.05687 -0.00000 -0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 0.00000 -0.00000 0.00000 0.00000 2.60848 R30 2.62327 0.00000 0.00000 0.00000 0.00000 2.62327 R31 2.04019 -0.00000 -0.00000 -0.00000 -0.00000 2.04019 R32 2.58624 0.00000 -0.00000 0.00000 0.00000 2.58624 R33 2.77128 0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61400 0.00000 0.00000 -0.00000 -0.00000 2.61400 R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 -0.00000 -0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 0.00000 0.00000 -0.00000 0.00000 2.04013 R38 2.03545 0.00000 -0.00000 0.00000 0.00000 2.03545 R39 2.03388 0.00000 -0.00000 0.00000 0.00000 2.03388 R40 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R41 2.64322 0.00000 0.00000 -0.00000 -0.00000 2.64322 R42 2.03535 0.00000 -0.00000 0.00000 0.00000 2.03536 R43 2.60995 -0.00000 -0.00000 -0.00000 -0.00000 2.60995 R44 2.04208 0.00000 -0.00000 0.00000 0.00000 2.04208 R45 2.61162 -0.00000 -0.00000 0.00000 -0.00000 2.61162 R46 2.04012 -0.00000 -0.00000 -0.00000 -0.00000 2.04012 R47 2.64376 0.00000 0.00000 0.00000 0.00000 2.64376 R48 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64143 -0.00000 0.00000 -0.00000 -0.00000 2.64143 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69603 0.00000 -0.00000 0.00000 0.00000 2.69603 A1 1.56030 0.00000 0.00000 0.00000 0.00000 1.56030 A2 1.86446 0.00000 -0.00000 0.00000 0.00000 1.86446 A3 2.09305 -0.00000 0.00000 0.00000 0.00000 2.09305 A4 1.91283 0.00000 0.00000 0.00000 0.00000 1.91283 A5 2.26839 -0.00000 -0.00000 -0.00000 -0.00000 2.26839 A6 1.95332 0.00000 0.00000 0.00000 0.00000 1.95332 A7 1.79044 -0.00000 -0.00000 -0.00000 -0.00000 1.79044 A8 1.79170 0.00000 -0.00000 0.00000 0.00000 1.79170 A9 1.87202 0.00000 -0.00000 -0.00000 -0.00000 1.87202 A10 1.89700 0.00000 0.00000 0.00000 0.00000 1.89700 A11 1.92941 -0.00000 0.00000 -0.00000 -0.00000 1.92941 A12 1.92145 -0.00000 -0.00000 -0.00000 -0.00000 1.92145 A13 1.91214 0.00000 -0.00000 0.00000 0.00000 1.91214 A14 1.93090 0.00000 0.00000 0.00000 0.00000 1.93090 A15 1.93901 -0.00000 0.00000 -0.00000 -0.00000 1.93901 A16 1.94823 -0.00000 0.00000 0.00000 0.00000 1.94823 A17 1.85396 0.00000 -0.00000 0.00000 0.00000 1.85396 A18 1.92368 0.00000 -0.00000 0.00000 0.00000 1.92368 A19 1.91271 -0.00000 -0.00000 -0.00000 -0.00000 1.91271 A20 1.88398 -0.00000 0.00000 -0.00000 -0.00000 1.88398 A21 1.92838 0.00000 0.00000 0.00000 0.00000 1.92838 A22 1.90165 -0.00000 0.00000 -0.00000 -0.00000 1.90165 A23 1.88102 -0.00000 -0.00000 -0.00000 -0.00000 1.88102 A24 1.89118 -0.00000 0.00000 -0.00000 -0.00000 1.89118 A25 1.95426 -0.00000 -0.00000 -0.00000 -0.00000 1.95426 A26 1.90677 0.00000 -0.00000 0.00000 0.00000 1.90677 A27 2.13823 -0.00000 0.00000 -0.00000 -0.00000 2.13823 A28 2.11114 -0.00000 -0.00000 -0.00000 -0.00000 2.11114 A29 2.03381 0.00000 -0.00000 0.00000 0.00000 2.03381 A30 1.91715 -0.00000 -0.00000 -0.00000 -0.00000 1.91715 A31 1.93000 0.00000 -0.00000 0.00000 0.00000 1.93000 A32 1.92166 0.00000 -0.00000 0.00000 0.00000 1.92166 A33 1.90157 0.00000 0.00000 -0.00000 -0.00000 1.90157 A34 1.89802 -0.00000 0.00000 0.00000 0.00000 1.89802 A35 1.89490 -0.00000 0.00000 -0.00000 -0.00000 1.89490 A36 1.98687 -0.00000 -0.00000 -0.00000 -0.00000 1.98687 A37 2.11706 -0.00000 -0.00000 -0.00000 -0.00000 2.11705 A38 2.17925 0.00000 0.00000 0.00000 0.00000 2.17925 A39 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A40 2.04814 -0.00000 0.00000 -0.00000 -0.00000 2.04814 A41 2.15970 -0.00000 -0.00000 -0.00000 -0.00000 2.15970 A42 2.12927 -0.00000 0.00000 -0.00000 -0.00000 2.12927 A43 2.06000 -0.00000 -0.00000 -0.00000 -0.00000 2.06000 A44 2.09390 0.00000 0.00000 0.00000 0.00000 2.09390 A45 2.00005 -0.00000 0.00000 -0.00000 -0.00000 2.00005 A46 2.07569 -0.00000 0.00000 -0.00000 -0.00000 2.07569 A47 2.20744 0.00000 -0.00000 0.00000 0.00000 2.20744 A48 2.04397 -0.00000 0.00000 -0.00000 -0.00000 2.04397 A49 2.11345 -0.00000 0.00000 -0.00000 -0.00000 2.11345 A50 2.12576 0.00000 -0.00000 0.00000 0.00000 2.12576 A51 2.06680 0.00000 -0.00000 0.00000 -0.00000 2.06680 A52 2.12230 0.00000 0.00000 0.00000 0.00000 2.12230 A53 2.09409 -0.00000 0.00000 -0.00000 -0.00000 2.09409 A54 1.92593 -0.00000 -0.00000 -0.00000 -0.00000 1.92593 A55 2.14137 0.00000 -0.00000 0.00000 0.00000 2.14137 A56 2.21587 -0.00000 0.00000 -0.00000 -0.00000 2.21587 A57 1.92422 -0.00000 -0.00000 -0.00000 -0.00000 1.92422 A58 2.10743 0.00000 0.00000 0.00000 0.00000 2.10744 A59 2.25153 -0.00000 -0.00000 -0.00000 -0.00000 2.25153 A60 2.06725 0.00000 -0.00000 0.00000 0.00000 2.06725 A61 2.08313 -0.00000 0.00000 -0.00000 -0.00000 2.08313 A62 2.13281 0.00000 -0.00000 0.00000 0.00000 2.13281 A63 2.12401 -0.00000 -0.00000 -0.00000 -0.00000 2.12401 A64 2.08449 0.00000 0.00000 0.00000 0.00000 2.08449 A65 2.07468 0.00000 0.00000 -0.00000 -0.00000 2.07468 A66 2.00367 -0.00000 0.00000 -0.00000 -0.00000 2.00367 A67 2.12316 0.00000 -0.00000 0.00000 0.00000 2.12316 A68 2.15634 0.00000 0.00000 0.00000 0.00000 2.15634 A69 2.10856 -0.00000 -0.00000 0.00000 0.00000 2.10856 A70 2.09971 -0.00000 0.00000 0.00000 0.00000 2.09971 A71 2.07490 0.00000 -0.00000 -0.00000 -0.00000 2.07490 A72 2.10904 -0.00000 -0.00000 -0.00000 -0.00000 2.10904 A73 2.07365 0.00000 -0.00000 0.00000 0.00000 2.07365 A74 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A75 2.09042 0.00000 -0.00000 0.00000 0.00000 2.09042 A76 2.09975 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0.00000 0.01445 D10 -1.01135 -0.00000 0.00000 -0.00000 0.00000 -1.01135 D11 1.06446 -0.00000 0.00000 -0.00000 0.00000 1.06446 D12 3.13156 -0.00000 0.00000 0.00000 0.00000 3.13156 D13 1.97111 0.00000 0.00000 0.00001 0.00001 1.97112 D14 -2.23627 0.00000 0.00000 0.00001 0.00001 -2.23626 D15 -0.16917 0.00000 0.00000 0.00001 0.00001 -0.16916 D16 -0.02081 -0.00000 -0.00000 -0.00000 -0.00000 -0.02081 D17 3.12728 -0.00000 -0.00000 -0.00000 -0.00000 3.12728 D18 -3.01610 -0.00000 -0.00000 -0.00001 -0.00001 -3.01611 D19 0.13200 -0.00000 -0.00000 -0.00001 -0.00001 0.13199 D20 -0.00464 -0.00000 -0.00000 -0.00000 -0.00000 -0.00464 D21 3.13137 -0.00000 -0.00000 -0.00000 -0.00000 3.13137 D22 0.00066 0.00000 0.00000 0.00000 0.00000 0.00066 D23 -3.13923 0.00000 0.00000 -0.00000 -0.00000 -3.13923 D24 -0.00383 0.00000 -0.00000 0.00000 0.00000 -0.00383 D25 3.13249 -0.00000 -0.00000 -0.00000 -0.00000 3.13249 D26 0.01705 0.00000 0.00000 0.00000 0.00000 0.01705 D27 -3.13139 0.00000 0.00000 0.00000 0.00000 -3.13139 D28 -0.00810 -0.00000 -0.00000 -0.00000 -0.00000 -0.00810 D29 3.13888 -0.00000 -0.00000 -0.00000 -0.00000 3.13888 D30 -0.92556 0.00000 0.00000 0.00000 0.00000 -0.92556 D31 1.22931 0.00000 0.00000 0.00000 0.00000 1.22931 D32 -3.00450 0.00000 0.00000 0.00000 0.00000 -3.00449 D33 -2.98671 0.00000 0.00000 0.00000 0.00000 -2.98671 D34 -0.83184 0.00000 0.00000 0.00000 0.00000 -0.83184 D35 1.21754 0.00000 0.00000 0.00000 0.00000 1.21754 D36 1.16930 -0.00000 0.00000 0.00000 0.00000 1.16930 D37 -2.95902 0.00000 0.00000 0.00000 0.00000 -2.95901 D38 -0.90964 -0.00000 0.00000 0.00000 0.00000 -0.90963 D39 1.28794 -0.00000 0.00000 -0.00000 -0.00000 1.28794 D40 -0.79421 -0.00000 0.00000 -0.00000 -0.00000 -0.79421 D41 -2.89836 -0.00000 0.00000 -0.00001 -0.00001 -2.89837 D42 -2.94956 -0.00000 0.00000 -0.00000 -0.00000 -2.94956 D43 1.25147 -0.00000 0.00000 -0.00001 -0.00001 1.25147 D44 -0.85268 -0.00000 0.00000 -0.00001 -0.00001 -0.85269 D45 -0.83355 -0.00000 0.00000 -0.00000 -0.00000 -0.83356 D46 -2.91571 -0.00000 0.00000 -0.00001 -0.00001 -2.91571 D47 1.26332 -0.00000 0.00000 -0.00001 -0.00001 1.26332 D48 -3.04011 -0.00000 0.00000 -0.00000 -0.00000 -3.04011 D49 0.10113 -0.00000 0.00000 -0.00000 -0.00000 0.10113 D50 1.18366 -0.00000 0.00000 -0.00000 -0.00000 1.18366 D51 -1.95829 -0.00000 0.00000 -0.00000 -0.00000 -1.95829 D52 -0.93784 0.00000 0.00000 -0.00000 -0.00000 -0.93784 D53 2.20340 0.00000 0.00000 -0.00000 -0.00000 2.20340 D54 1.12643 -0.00000 0.00000 -0.00001 -0.00001 1.12642 D55 -0.97299 -0.00000 0.00000 -0.00001 -0.00001 -0.97299 D56 -3.06701 -0.00000 0.00000 -0.00001 -0.00001 -3.06701 D57 -1.04243 -0.00000 0.00000 -0.00001 -0.00001 -1.04244 D58 3.14134 -0.00000 0.00000 -0.00001 -0.00001 3.14133 D59 1.04732 -0.00000 0.00000 -0.00001 -0.00001 1.04731 D60 -3.11339 -0.00000 0.00000 -0.00001 -0.00001 -3.11340 D61 1.07038 0.00000 0.00000 -0.00001 -0.00001 1.07037 D62 -1.02364 -0.00000 0.00000 -0.00001 -0.00001 -1.02365 D63 1.84469 0.00000 0.00000 -0.00000 -0.00000 1.84469 D64 -1.29092 -0.00000 0.00000 -0.00000 -0.00000 -1.29092 D65 -2.27496 0.00000 0.00000 -0.00000 -0.00000 -2.27496 D66 0.87261 -0.00000 0.00000 -0.00000 -0.00000 0.87261 D67 -0.18650 0.00000 0.00000 -0.00000 -0.00000 -0.18651 D68 2.96107 -0.00000 0.00000 -0.00000 -0.00000 2.96107 D69 0.00560 0.00000 0.00000 -0.00000 -0.00000 0.00560 D70 3.13871 -0.00000 -0.00000 -0.00000 -0.00000 3.13871 D71 -3.13566 -0.00000 -0.00000 0.00000 -0.00000 -3.13566 D72 -0.00254 -0.00000 -0.00000 -0.00000 -0.00000 -0.00254 D73 -3.14049 -0.00000 -0.00000 0.00000 0.00000 -3.14049 D74 0.00758 -0.00000 -0.00000 0.00000 0.00000 0.00758 D75 0.00077 0.00000 0.00000 0.00000 0.00000 0.00077 D76 -3.13435 -0.00000 0.00000 0.00000 0.00000 -3.13435 D77 3.13575 0.00000 0.00000 -0.00000 -0.00000 3.13575 D78 -0.00302 -0.00000 0.00000 -0.00000 -0.00000 -0.00302 D79 0.00251 0.00000 0.00000 0.00000 0.00000 0.00251 D80 -3.13626 0.00000 0.00000 0.00000 0.00000 -3.13626 D81 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D82 -3.14061 -0.00000 0.00000 -0.00000 -0.00000 -3.14061 D83 3.13586 0.00000 0.00000 0.00000 0.00000 3.13586 D84 -0.00562 -0.00000 0.00000 -0.00000 -0.00000 -0.00562 D85 0.00360 -0.00000 -0.00000 -0.00000 -0.00000 0.00360 D86 -3.13951 0.00000 -0.00000 -0.00000 -0.00000 -3.13951 D87 -3.13985 -0.00000 -0.00000 0.00000 0.00000 -3.13985 D88 0.00022 0.00000 -0.00000 0.00000 0.00000 0.00023 D89 -3.07086 -0.00000 -0.00000 -0.00003 -0.00003 -3.07088 D90 0.07043 -0.00000 -0.00000 -0.00002 -0.00003 0.07041 D91 0.07266 -0.00000 -0.00000 -0.00003 -0.00003 0.07263 D92 -3.06923 -0.00000 -0.00000 -0.00003 -0.00003 -3.06926 D93 -3.14131 0.00000 -0.00000 0.00000 0.00000 -3.14131 D94 -0.00070 0.00000 -0.00000 0.00000 0.00000 -0.00070 D95 -0.00256 0.00000 0.00000 0.00000 0.00000 -0.00256 D96 3.13805 0.00000 0.00000 0.00000 0.00000 3.13805 D97 3.13969 -0.00000 -0.00000 -0.00000 -0.00000 3.13969 D98 -0.00092 -0.00000 -0.00000 -0.00000 -0.00000 -0.00092 D99 -0.00202 0.00000 -0.00000 0.00000 0.00000 -0.00202 D100 3.14056 0.00000 -0.00000 0.00000 0.00000 3.14057 D101 -3.13963 0.00000 0.00000 -0.00000 -0.00000 -3.13963 D102 0.00729 0.00000 -0.00000 -0.00000 -0.00000 0.00729 D103 0.00227 0.00000 -0.00000 -0.00000 -0.00000 0.00227 D104 -3.13400 -0.00000 -0.00000 -0.00000 -0.00000 -3.13401 D105 3.14046 -0.00000 -0.00000 0.00000 0.00000 3.14046 D106 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 D107 -0.00142 -0.00000 0.00000 0.00000 0.00000 -0.00142 D108 -3.14141 0.00000 0.00000 0.00000 0.00000 -3.14141 D109 -0.00169 -0.00000 0.00000 0.00000 0.00000 -0.00169 D110 -3.14041 -0.00000 -0.00000 -0.00000 -0.00000 -3.14041 D111 3.13466 0.00000 0.00000 0.00000 0.00000 3.13466 D112 -0.00406 -0.00000 0.00000 0.00000 0.00000 -0.00406 D113 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D114 -3.14099 0.00000 0.00000 -0.00000 -0.00000 -3.14099 D115 3.13998 -0.00000 -0.00000 -0.00000 -0.00000 3.13998 D116 -0.00103 -0.00000 -0.00000 -0.00000 -0.00000 -0.00103 D117 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D118 -3.13993 -0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D119 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D120 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D121 0.00059 0.00000 -0.00000 -0.00000 -0.00000 0.00059 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 -3.14159 -0.00000 -0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00142 -0.00000 0.00000 0.00000 0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000110 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.935350D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746894 -1.564134 2.599603 2 9 0 -3.557590 -0.955802 1.729736 3 9 0 -6.923194 -0.957228 -1.512983 4 8 0 -0.782837 0.323476 -1.210054 5 7 0 -2.190899 1.985916 0.815883 6 7 0 1.565309 -1.041178 0.233481 7 7 0 -1.983119 2.729341 -0.291915 8 7 0 -3.806822 3.454480 0.811450 9 7 0 8.667530 0.760230 -1.745541 10 6 0 -1.504054 -0.181390 -0.113205 11 6 0 -0.862955 -1.542770 0.272721 12 6 0 -1.381215 0.814031 1.059957 13 6 0 -2.968622 -0.393990 -0.487100 14 6 0 -0.774575 -2.470502 -0.935677 15 6 0 0.493555 -1.360727 0.886911 16 6 0 -3.929622 -0.773394 0.442843 17 6 0 -3.407211 -0.212904 -1.795950 18 6 0 2.658497 -0.932433 1.061721 19 6 0 -5.260532 -0.969388 0.133598 20 6 0 -4.733924 -0.399049 -2.159554 21 6 0 -3.286706 2.421443 1.449939 22 6 0 2.399190 -1.179558 2.382593 23 6 0 -5.637087 -0.774504 -1.183090 24 6 0 3.955955 -0.572926 0.480370 25 6 0 -2.977228 3.597035 -0.246698 26 6 0 5.120941 -0.527805 1.253863 27 6 0 4.037531 -0.266534 -0.881951 28 6 0 6.333092 -0.184599 0.687815 29 6 0 5.244976 0.077290 -1.459719 30 6 0 6.401461 0.120428 -0.675832 31 6 0 7.651548 0.473560 -1.265736 32 1 0 -1.516168 -1.984542 1.025810 33 1 0 -0.338945 1.115951 1.145647 34 1 0 -1.705543 0.376914 1.999106 35 1 0 -0.101736 -2.047482 -1.677231 36 1 0 -1.756314 -2.606971 -1.386005 37 1 0 -0.393789 -3.444140 -0.632773 38 1 0 -1.027185 1.259505 -1.300510 39 1 0 -2.679510 0.075277 -2.539580 40 1 0 -5.971725 -1.259380 0.891295 41 1 0 -5.066854 -0.257697 -3.176755 42 1 0 -3.654069 1.967727 2.355124 43 1 0 3.073913 -1.158354 3.220856 44 1 0 -3.099292 4.356407 -1.000702 45 1 0 5.085775 -0.766985 2.307095 46 1 0 3.137993 -0.301479 -1.477864 47 1 0 7.227700 -0.153400 1.292442 48 1 0 5.299059 0.313049 -2.512649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433432 0.000000 3 F 8.724217 4.673598 0.000000 4 O 4.518477 4.240068 6.279805 0.000000 5 N 4.941168 3.369967 6.039895 2.975023 0.000000 6 N 2.557699 5.337618 8.666710 3.075689 4.859175 7 N 5.852160 4.488465 6.283800 2.841099 1.350211 8 N 7.008588 4.511758 5.880300 4.799391 2.183554 9 N 9.328420 12.824815 15.686760 9.475597 11.223577 10 C 3.786565 2.865861 5.650521 1.406457 2.456048 11 C 2.829567 3.119052 6.344927 2.384935 3.809211 12 C 3.543308 2.884012 6.361675 2.398260 1.445155 13 C 4.970115 2.361542 4.124113 2.411447 2.822512 14 C 3.954059 4.140522 6.358364 2.807430 4.993355 15 C 1.743236 4.157655 7.805797 2.977075 4.290845 16 C 5.210248 1.351952 3.580576 3.719872 3.282698 17 C 6.197040 3.606241 3.605027 2.741956 3.624348 18 C 2.533447 6.251922 9.921619 4.310574 5.665142 19 C 6.521048 2.334063 2.340048 4.850428 4.315319 20 C 7.351624 4.101257 2.350004 4.127310 4.583477 21 C 5.785887 3.399625 5.780863 4.212646 1.338845 22 C 1.710285 5.996626 10.106027 5.029067 5.791694 23 C 7.462406 3.583536 1.340257 4.976950 4.846857 24 C 3.971362 7.626328 11.066934 5.110501 6.666637 25 C 6.971957 4.997144 6.157552 4.057043 2.084010 26 C 4.692258 8.702100 12.365316 6.453693 7.744264 27 C 4.963193 8.061134 11.000580 4.867413 6.837362 28 C 6.063305 9.975267 13.459926 7.382174 8.796929 29 C 6.277349 9.419399 12.212183 6.038002 8.007088 30 C 6.748359 10.301832 13.394350 7.206994 8.918178 31 C 8.171126 11.690198 14.646890 8.435904 10.173206 32 H 2.788372 2.391907 6.061087 3.296030 4.032849 33 H 3.236648 3.872080 7.397211 2.524755 2.072514 34 H 3.184762 2.297558 6.429509 3.339603 2.055353 35 H 4.386925 4.974145 6.909987 2.510696 5.181556 36 H 4.820647 3.959646 5.425350 3.092917 5.111926 37 H 3.909455 4.667217 7.042203 3.831389 5.900315 38 H 5.131392 4.526912 6.302537 0.971617 2.522107 39 H 6.390549 4.478974 4.486515 2.329509 3.892096 40 H 6.939094 2.573555 2.603295 5.817702 4.983199 41 H 8.298961 5.180626 2.589108 4.749577 5.407964 42 H 5.648211 2.991227 5.848486 4.863951 2.123784 43 H 2.442463 6.800095 11.063084 6.058324 6.587000 44 H 7.925159 5.990400 6.566535 4.655569 3.121599 45 H 4.421187 8.664685 12.603354 6.928207 7.921626 46 H 4.892585 7.453031 10.082595 3.979346 6.236227 47 H 6.760155 10.823935 14.448680 8.405867 9.670253 48 H 7.097968 9.901922 12.328682 6.219833 8.365230 6 7 8 9 10 6 N 0.000000 7 N 5.204248 0.000000 8 N 7.028853 2.251474 0.000000 9 N 7.589673 10.928255 13.015631 0.000000 10 C 3.206309 2.955300 4.401963 10.344675 0.000000 11 C 2.479839 4.452473 5.824868 10.010361 1.553481 12 C 3.578669 2.420384 3.594064 10.433168 1.543458 13 C 4.636229 3.280931 4.147232 11.760780 1.526420 14 C 2.980764 5.377116 6.881307 10.012335 2.539416 15 C 1.295276 4.924653 6.456404 8.845459 2.526165 16 C 5.505434 4.074051 4.245688 12.877471 2.557936 17 C 5.434205 3.598189 4.517514 12.113997 2.540597 18 C 1.375815 6.065107 7.817160 6.845021 4.389914 19 C 6.826949 4.960150 4.705674 14.160284 3.846164 20 C 6.768994 4.565285 4.953389 13.457872 3.829750 21 C 6.083713 2.197315 1.321118 12.484971 3.520796 22 C 2.309369 6.452683 7.902998 7.752184 4.739267 23 C 7.345223 5.140292 5.021191 14.397702 4.310267 24 C 2.448551 6.839152 8.751590 5.378747 5.506117 25 C 6.509856 1.320299 1.352119 12.078675 4.057654 26 C 3.734602 7.966562 9.785667 4.820140 6.773436 27 C 2.820664 6.750677 8.845758 4.820469 5.595300 28 C 4.865378 8.866245 10.773860 3.501931 7.877976 29 C 4.202124 7.787330 9.924650 3.501711 6.886902 30 C 5.056139 8.789483 10.841446 2.586251 7.931255 31 C 6.448596 9.943023 12.020601 1.159574 9.251072 32 H 3.318618 4.916822 5.905591 10.905131 2.132806 33 H 3.018516 2.715313 4.196019 9.465839 2.150647 34 H 3.978302 3.295412 3.911178 11.034943 2.194118 35 H 2.728097 5.317588 7.084687 9.208037 2.809800 36 H 4.013431 5.452036 6.765691 10.960102 2.750836 37 H 3.219114 6.383888 7.831062 10.050995 3.485424 38 H 3.790421 2.022744 4.123672 9.717759 1.926986 39 H 5.191804 3.546972 4.890730 11.395393 2.708297 40 H 7.568831 5.763580 5.187837 15.011313 4.704377 41 H 7.498609 5.172438 5.592291 13.846222 4.699437 42 H 6.387236 3.221637 2.148650 13.042059 3.915854 43 H 3.348734 7.281985 8.627166 7.722345 5.747016 44 H 7.239863 2.096559 2.144287 12.326612 4.891220 45 H 4.094965 8.303519 9.956707 5.620072 7.044616 46 H 2.439096 6.067795 8.220623 5.636902 4.839970 47 H 5.828570 9.780572 11.619331 3.483844 8.844216 48 H 4.828670 7.987506 10.189961 3.483536 7.230778 11 12 13 14 15 11 C 0.000000 12 C 2.538276 0.000000 13 C 2.516120 2.524394 0.000000 14 C 1.526016 3.890852 3.054008 0.000000 15 C 1.500162 2.876505 3.848267 2.482253 0.000000 16 C 3.166280 3.065147 1.390058 3.838595 4.484043 17 C 3.538529 3.649036 1.392207 3.573177 4.871470 18 C 3.660007 4.401070 5.861164 4.259253 2.213813 19 C 4.436982 4.368961 2.443194 4.849794 5.816368 20 C 4.712586 4.803902 2.431752 4.633059 6.126362 21 C 4.793266 2.523243 3.432195 5.994422 5.377005 22 C 3.901931 4.473838 6.137236 4.769720 2.429266 23 C 5.049946 5.066276 2.783864 5.155739 6.497178 24 C 4.919919 5.544814 6.994125 5.289981 3.574091 25 C 5.581894 3.464061 3.998269 6.491639 6.157175 26 C 6.148154 6.642000 8.275862 6.582193 4.716049 27 C 5.193920 5.856744 7.018429 5.293083 4.109246 28 C 7.334850 7.787573 9.377962 7.640681 5.960127 29 C 6.552309 7.127269 8.284400 6.557503 5.490953 30 C 7.512504 8.004005 9.386091 7.633867 6.288032 31 C 8.884211 9.333573 10.683957 8.931740 7.696452 32 H 1.090410 2.802034 2.632181 2.152568 2.108892 33 H 2.846996 1.088497 3.443979 4.169452 2.625631 34 H 2.715795 1.085477 2.893248 4.193737 3.015361 35 H 2.153254 4.161434 3.517028 1.086995 2.720447 36 H 2.163791 4.222167 2.678620 1.088684 3.432373 37 H 2.157602 4.687470 3.994296 1.088449 2.727165 38 H 3.217884 2.428084 2.676726 3.756310 3.736720 39 H 3.718466 3.897178 2.125198 3.561218 4.885825 40 H 5.153879 5.039867 3.415772 5.640480 6.466075 41 H 5.587761 5.716841 3.414000 5.323776 6.974826 42 H 4.944725 2.859079 3.758428 6.230468 5.516977 43 H 4.933375 5.329911 7.130597 5.814581 3.485183 44 H 6.436078 4.443706 4.779867 7.212157 7.011223 45 H 6.334659 6.773251 8.533462 6.910951 4.843340 46 H 4.540147 5.301711 6.187157 4.506308 3.702326 47 H 8.272175 8.666222 10.353243 8.623798 6.853526 48 H 7.012330 7.592139 8.541505 6.864694 6.119756 16 17 18 19 20 16 C 0.000000 17 C 2.366274 0.000000 18 C 6.619034 6.743651 0.000000 19 C 1.380350 2.780327 7.973317 0.000000 20 C 2.749455 1.388173 8.081398 2.420981 0.000000 21 C 3.410948 4.182117 6.837005 4.138415 4.803962 22 C 6.631852 7.218652 1.368581 7.985830 8.492444 23 C 2.357773 2.379777 8.595396 1.383271 1.382082 24 C 7.888214 7.715405 1.466497 9.231525 9.083690 25 C 4.525834 4.135300 7.347750 5.119602 4.765888 26 C 9.090146 9.062555 2.502853 10.451075 10.430070 27 C 8.092435 7.500831 2.474473 9.379729 8.865002 28 C 10.282509 10.052035 3.768516 11.633364 11.429451 29 C 9.408328 8.663579 3.750610 10.677073 10.014745 30 C 10.429843 9.878048 4.258801 11.740739 11.245804 31 C 11.772750 11.092724 5.685458 13.067595 12.448305 32 H 2.762515 3.831067 4.305352 3.980808 4.797321 33 H 4.117830 4.453438 3.631471 5.440120 5.703983 34 H 2.948167 4.200715 4.651658 4.234453 5.202659 35 H 4.557491 3.782319 4.045254 5.572662 4.940358 36 H 3.380821 2.936847 5.318458 4.155768 3.786747 37 H 4.559818 4.568871 4.300748 5.513338 5.517283 38 H 3.949189 2.842178 4.895812 4.994583 4.150744 39 H 3.343331 1.079621 6.517605 3.859906 2.142433 40 H 2.146503 3.859161 8.638094 1.078886 3.402940 41 H 3.828933 2.159408 8.837476 3.391527 1.079593 42 H 3.353579 4.695477 7.066279 4.017778 5.210569 43 H 7.544206 8.250284 2.210311 8.889872 9.512500 44 H 5.393341 4.648208 8.085638 5.858471 5.160361 45 H 9.206132 9.448429 2.733132 10.574078 10.794111 46 H 7.339141 6.553527 2.660359 8.577769 7.901981 47 H 11.206786 11.074432 4.640878 12.568401 12.452192 48 H 9.751094 8.751539 4.615183 10.961397 10.064418 21 22 23 24 25 21 C 0.000000 22 C 6.794591 0.000000 23 C 4.761429 8.801131 0.000000 24 C 7.896990 2.531792 9.738285 0.000000 25 C 2.087192 7.657341 5.202118 8.123191 0.000000 26 C 8.912073 3.017738 11.033348 1.399114 9.211207 27 C 8.142935 3.764973 9.692624 1.398731 8.033527 28 C 9.995640 4.397477 12.129859 2.417564 10.092380 29 C 9.314009 4.943837 10.918854 2.418326 9.025777 30 C 10.182051 5.202124 12.082419 2.792497 10.011531 31 C 11.437419 6.605329 13.347371 4.219174 11.124991 32 H 4.767326 4.221243 4.829638 5.677526 5.908298 33 H 3.238240 3.781108 6.088280 4.662732 3.880069 34 H 2.642303 4.406642 5.187405 5.938124 4.126742 35 H 6.316211 4.846658 5.701294 4.826429 6.494263 36 H 5.972405 5.788614 4.296453 6.344345 6.424822 37 H 6.863798 4.692707 5.909482 5.329469 7.510084 38 H 3.744396 5.590556 5.040057 5.600091 3.221371 39 H 4.667916 7.183007 3.362953 7.319130 4.212923 40 H 4.590192 8.503090 2.156423 9.959864 5.817801 41 H 5.634981 9.354036 2.137044 9.740894 5.273588 42 H 1.077114 6.822617 4.896033 8.239058 3.143603 43 H 7.510564 1.076283 9.768500 2.937854 8.441206 44 H 3.128074 8.504521 5.727121 8.733178 1.077064 45 H 8.999958 2.719128 11.276578 2.156636 9.517276 46 H 7.567238 4.027403 8.792762 2.139491 7.355957 47 H 10.826235 5.055289 13.115517 3.397025 10.980677 48 H 9.688281 5.882220 11.070221 3.398094 9.187819 26 27 28 29 30 26 C 0.000000 27 C 2.409095 0.000000 28 C 1.381127 2.782172 0.000000 29 C 2.782993 1.382010 2.421670 0.000000 30 C 2.404923 2.404244 1.399017 1.397783 0.000000 31 C 3.708784 3.708928 2.447011 2.446681 1.426677 32 H 6.798920 6.118389 8.060083 7.492802 8.367517 33 H 5.702982 5.017566 6.813011 6.248754 7.052796 34 H 6.926384 6.457354 8.164217 7.769360 8.540761 35 H 6.178761 4.575782 7.104280 5.757543 6.927786 36 H 7.654311 6.269000 8.695235 7.498583 8.630895 37 H 6.517412 5.458560 7.590751 6.699252 7.673554 38 H 6.893385 5.306160 7.759675 6.384589 7.541386 39 H 8.694881 6.926992 9.576566 7.997724 9.270364 40 H 11.122675 10.213489 12.353343 11.538125 12.548127 41 H 11.112808 9.389144 12.037401 10.459171 11.743928 42 H 9.189192 8.638940 10.351609 9.865079 10.663625 43 H 2.908089 4.307775 4.241079 5.305479 5.281291 44 H 9.823992 8.504112 10.603852 9.388735 10.407370 45 H 1.080621 3.394007 2.125333 3.863552 3.378814 46 H 3.383140 1.079585 3.861669 2.140835 3.386959 47 H 2.140117 3.862378 1.080218 3.399824 2.152151 48 H 3.863337 2.141622 3.399978 1.080356 2.150882 31 32 33 34 35 31 C 0.000000 32 H 9.764245 0.000000 33 H 8.371106 3.318626 0.000000 34 H 9.910787 2.561180 1.772613 0.000000 35 H 8.163235 3.051395 4.246437 4.686720 0.000000 36 H 9.900102 2.502387 4.719995 4.512773 1.770725 37 H 8.970868 2.478116 4.894918 4.821612 1.768287 38 H 8.714318 4.021780 2.545185 3.482327 3.454640 39 H 10.416913 4.278811 4.488001 4.651802 3.448865 40 H 13.901418 4.516186 6.118423 4.701596 6.455633 41 H 12.881944 5.766360 6.551580 6.204086 5.486738 42 H 11.964955 4.685950 3.630207 2.540509 6.708268 43 H 6.614182 5.154576 4.596363 5.166519 5.904790 44 H 11.433604 6.842563 4.767272 5.174722 7.103015 45 H 4.570259 6.834457 5.858498 6.893864 6.665193 46 H 4.584525 5.546377 4.580504 6.000781 3.685664 47 H 2.667770 8.937529 7.673782 8.976828 8.131860 48 H 2.667351 8.015419 6.768669 8.332134 5.953035 36 37 38 39 40 36 H 0.000000 37 H 1.767678 0.000000 38 H 3.935553 4.792843 0.000000 39 H 3.062267 4.609418 2.380729 0.000000 40 H 4.977126 6.181369 5.966344 4.938713 0.000000 41 H 4.436839 6.201838 4.705435 2.493245 4.286163 42 H 6.206881 6.988938 4.556946 5.337532 4.234210 43 H 6.830282 5.665706 6.565652 8.234460 9.341339 44 H 7.102160 8.264602 3.738223 4.568636 6.585407 45 H 7.989914 6.770200 7.381718 9.192351 11.158640 46 H 5.410912 4.802498 4.451610 5.925583 9.461365 47 H 9.690542 8.521886 8.767145 10.624947 13.251752 48 H 7.718429 7.075234 6.510486 7.982157 11.878128 41 42 43 44 45 41 H 0.000000 42 H 6.127818 0.000000 43 H 10.392915 7.469110 0.000000 44 H 5.467766 4.156337 9.292071 0.000000 45 H 11.550232 9.157829 2.244041 10.207153 0.000000 46 H 8.379001 8.122388 4.776641 7.799186 4.282110 47 H 13.082074 11.137386 4.688568 11.499723 2.448234 48 H 10.402833 10.324324 6.323716 9.442829 4.943874 46 47 48 46 H 0.000000 47 H 4.941885 0.000000 48 H 2.473587 4.291380 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900895 0.0620267 0.0603178 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3740490294 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3342331387 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125083.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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 511. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 3420 3190. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 511. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3632 238. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55927188 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 0.000000559 -0.000003363 -0.000001947 2 9 0.000000399 -0.000003379 -0.000000719 3 9 0.000000161 0.000000036 -0.000000540 4 8 -0.000000210 0.000001485 0.000000434 5 7 -0.000000664 -0.000002050 0.000002891 6 7 0.000000299 0.000000134 -0.000001261 7 7 -0.000000530 -0.000000125 0.000003678 8 7 -0.000000990 -0.000002409 0.000004841 9 7 -0.000000514 0.000004755 0.000000332 10 6 -0.000000023 -0.000000357 0.000000164 11 6 0.000000363 -0.000000551 -0.000001800 12 6 -0.000000120 -0.000001697 0.000001370 13 6 0.000000001 -0.000000161 0.000000002 14 6 0.000000580 0.000000906 -0.000003126 15 6 0.000000617 -0.000000882 -0.000001911 16 6 0.000000187 -0.000001688 -0.000000620 17 6 -0.000000281 0.000001391 -0.000000099 18 6 0.000000277 -0.000000770 -0.000001179 19 6 0.000000186 -0.000001683 -0.000000785 20 6 -0.000000012 0.000001501 0.000000074 21 6 -0.000000440 -0.000002608 0.000003830 22 6 0.000000606 -0.000002442 -0.000001662 23 6 0.000000102 -0.000000061 -0.000000356 24 6 0.000000218 0.000000437 -0.000000985 25 6 -0.000001223 -0.000000472 0.000005568 26 6 0.000000330 -0.000000160 -0.000001054 27 6 -0.000000105 0.000002366 -0.000000780 28 6 -0.000000054 0.000000785 -0.000000401 29 6 -0.000000275 0.000003417 -0.000000119 30 6 -0.000000164 0.000002752 -0.000000510 31 6 -0.000000015 0.000003961 0.000000135 32 1 0.000000539 -0.000001838 -0.000002332 33 1 -0.000000259 -0.000001560 0.000001630 34 1 0.000000047 -0.000003213 0.000000687 35 1 0.000000405 0.000002226 -0.000002600 36 1 0.000000630 0.000001328 -0.000003149 37 1 0.000000908 0.000000751 -0.000004442 38 1 -0.000000474 0.000001432 0.000001985 39 1 -0.000000225 0.000002628 0.000000544 40 1 0.000000478 -0.000002902 -0.000000962 41 1 -0.000000309 0.000002769 0.000000240 42 1 -0.000000474 -0.000004178 0.000003067 43 1 0.000000610 -0.000003358 -0.000001763 44 1 -0.000001334 0.000000385 0.000006199 45 1 0.000000386 -0.000001644 -0.000001335 46 1 -0.000000018 0.000002887 -0.000000517 47 1 0.000000178 0.000000328 -0.000000715 48 1 -0.000000349 0.000004893 -0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006199 RMS 0.000001824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000313 RMS 0.000000066 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= -4.77D-11 DEPred=-1.94D-11 R= 2.47D+00 Trust test= 2.47D+00 RLast= 6.85D-05 DXMaxT set to 5.05D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 ITU= 1 1 0 Eigenvalues --- 0.00075 0.00255 0.00353 0.00428 0.00628 Eigenvalues --- 0.00801 0.00996 0.01353 0.01397 0.01604 Eigenvalues --- 0.01741 0.01858 0.01916 0.02112 0.02120 Eigenvalues --- 0.02180 0.02187 0.02197 0.02223 0.02227 Eigenvalues --- 0.02232 0.02241 0.02256 0.02261 0.02284 Eigenvalues --- 0.02295 0.02315 0.02320 0.02332 0.02417 Eigenvalues --- 0.02493 0.02523 0.02538 0.03215 0.03967 Eigenvalues --- 0.04333 0.04935 0.04952 0.05199 0.05556 Eigenvalues --- 0.05672 0.05750 0.06016 0.06272 0.06473 Eigenvalues --- 0.07586 0.08047 0.08345 0.09300 0.12842 Eigenvalues --- 0.15139 0.15499 0.15772 0.15975 0.15990 Eigenvalues --- 0.16001 0.16001 0.16001 0.16007 0.16010 Eigenvalues --- 0.16023 0.16057 0.16105 0.16835 0.17055 Eigenvalues --- 0.17945 0.19301 0.20143 0.21926 0.22193 Eigenvalues --- 0.22710 0.22827 0.23128 0.23938 0.24029 Eigenvalues --- 0.24445 0.24568 0.24783 0.24977 0.25070 Eigenvalues --- 0.25174 0.25635 0.25924 0.26979 0.27579 Eigenvalues --- 0.28103 0.29338 0.29670 0.30137 0.31827 Eigenvalues --- 0.32651 0.33448 0.33778 0.34564 0.34972 Eigenvalues --- 0.34982 0.35046 0.35312 0.35427 0.35851 Eigenvalues --- 0.35935 0.35948 0.35978 0.36023 0.36076 Eigenvalues --- 0.36162 0.36325 0.36392 0.36494 0.36895 Eigenvalues --- 0.38013 0.41521 0.42003 0.42213 0.42913 Eigenvalues --- 0.43517 0.45098 0.45410 0.46210 0.46764 Eigenvalues --- 0.47235 0.47374 0.48011 0.48101 0.48258 Eigenvalues --- 0.48530 0.49792 0.51097 0.51434 0.52704 Eigenvalues --- 0.53633 0.53913 0.55622 0.57516 0.60957 Eigenvalues --- 0.65003 0.66602 1.28590 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-5.28830503D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.46967 0.53033 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001678 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29424 0.00000 0.00000 -0.00000 0.00000 3.29424 R2 3.23197 0.00000 -0.00000 0.00000 0.00000 3.23197 R3 2.55482 0.00000 0.00000 0.00000 0.00000 2.55482 R4 2.53272 -0.00000 -0.00000 0.00000 -0.00000 2.53272 R5 2.65782 0.00000 -0.00000 0.00000 0.00000 2.65782 R6 1.83609 -0.00000 -0.00000 0.00000 -0.00000 1.83609 R7 2.55153 0.00000 -0.00000 0.00000 0.00000 2.55153 R8 2.73095 -0.00000 -0.00000 -0.00000 -0.00000 2.73095 R9 2.53005 0.00000 0.00000 -0.00000 -0.00000 2.53005 R10 2.44772 -0.00000 0.00000 -0.00000 -0.00000 2.44772 R11 2.59991 -0.00000 -0.00000 -0.00000 -0.00000 2.59991 R12 2.49500 0.00000 -0.00000 0.00000 0.00000 2.49500 R13 2.49655 -0.00000 -0.00000 -0.00000 -0.00000 2.49655 R14 2.55514 -0.00000 0.00000 -0.00000 -0.00000 2.55514 R15 2.19128 -0.00000 0.00000 -0.00000 -0.00000 2.19128 R16 2.93565 0.00000 0.00000 -0.00000 -0.00000 2.93565 R17 2.91671 -0.00000 -0.00000 0.00000 -0.00000 2.91671 R18 2.88452 0.00000 -0.00000 0.00000 0.00000 2.88452 R19 2.88375 0.00000 -0.00000 0.00000 0.00000 2.88375 R20 2.83490 0.00000 -0.00000 0.00000 0.00000 2.83490 R21 2.06058 0.00000 -0.00000 0.00000 0.00000 2.06058 R22 2.05696 0.00000 0.00000 -0.00000 -0.00000 2.05696 R23 2.05125 -0.00000 0.00000 -0.00000 -0.00000 2.05125 R24 2.62683 0.00000 0.00000 -0.00000 -0.00000 2.62683 R25 2.63089 0.00000 0.00000 -0.00000 0.00000 2.63089 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05731 -0.00000 -0.00000 0.00000 -0.00000 2.05731 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 -0.00000 0.00000 0.00000 2.60848 R30 2.62327 -0.00000 -0.00000 0.00000 -0.00000 2.62327 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58624 -0.00000 -0.00000 0.00000 -0.00000 2.58624 R33 2.77128 0.00000 -0.00000 0.00000 -0.00000 2.77128 R34 2.61400 -0.00000 0.00000 -0.00000 -0.00000 2.61400 R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 -0.00000 0.00000 -0.00000 0.00000 2.61176 R37 2.04013 0.00000 -0.00000 0.00000 0.00000 2.04013 R38 2.03545 0.00000 -0.00000 0.00000 0.00000 2.03545 R39 2.03388 -0.00000 -0.00000 -0.00000 -0.00000 2.03388 R40 2.64394 0.00000 -0.00000 0.00000 -0.00000 2.64394 R41 2.64322 0.00000 0.00000 0.00000 0.00000 2.64322 R42 2.03536 -0.00000 -0.00000 0.00000 -0.00000 2.03536 R43 2.60995 -0.00000 0.00000 -0.00000 -0.00000 2.60995 R44 2.04208 0.00000 -0.00000 0.00000 0.00000 2.04208 R45 2.61162 -0.00000 0.00000 -0.00000 -0.00000 2.61162 R46 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R47 2.64376 0.00000 -0.00000 0.00000 0.00000 2.64376 R48 2.04132 0.00000 -0.00000 0.00000 0.00000 2.04132 R49 2.64143 0.00000 0.00000 -0.00000 0.00000 2.64143 R50 2.04158 0.00000 -0.00000 0.00000 0.00000 2.04158 R51 2.69603 0.00000 -0.00000 0.00000 0.00000 2.69603 A1 1.56030 -0.00000 -0.00000 0.00000 0.00000 1.56030 A2 1.86446 -0.00000 -0.00000 0.00000 -0.00000 1.86446 A3 2.09305 -0.00000 -0.00000 -0.00000 -0.00000 2.09305 A4 1.91283 0.00000 -0.00000 0.00000 0.00000 1.91283 A5 2.26839 0.00000 0.00000 0.00000 0.00000 2.26839 A6 1.95332 0.00000 -0.00000 0.00000 0.00000 1.95332 A7 1.79044 -0.00000 0.00000 -0.00000 -0.00000 1.79044 A8 1.79170 0.00000 -0.00000 0.00000 0.00000 1.79170 A9 1.87202 0.00000 0.00000 0.00000 0.00000 1.87202 A10 1.89700 -0.00000 -0.00000 0.00000 -0.00000 1.89700 A11 1.92941 0.00000 0.00000 -0.00000 -0.00000 1.92941 A12 1.92145 0.00000 0.00000 -0.00000 -0.00000 1.92145 A13 1.91214 -0.00000 -0.00000 -0.00000 -0.00000 1.91214 A14 1.93090 -0.00000 -0.00000 0.00000 0.00000 1.93090 A15 1.93901 -0.00000 0.00000 -0.00000 -0.00000 1.93901 A16 1.94823 0.00000 -0.00000 0.00000 0.00000 1.94823 A17 1.85396 -0.00000 -0.00000 0.00000 -0.00000 1.85396 A18 1.92368 -0.00000 -0.00000 0.00000 -0.00000 1.92368 A19 1.91271 0.00000 0.00000 -0.00000 -0.00000 1.91271 A20 1.88398 -0.00000 0.00000 -0.00000 0.00000 1.88398 A21 1.92838 -0.00000 -0.00000 0.00000 -0.00000 1.92838 A22 1.90165 0.00000 0.00000 -0.00000 -0.00000 1.90165 A23 1.88102 0.00000 0.00000 -0.00000 0.00000 1.88102 A24 1.89118 0.00000 0.00000 0.00000 0.00000 1.89118 A25 1.95426 -0.00000 0.00000 -0.00000 -0.00000 1.95426 A26 1.90677 -0.00000 -0.00000 0.00000 0.00000 1.90677 A27 2.13823 -0.00000 0.00000 -0.00000 0.00000 2.13823 A28 2.11114 0.00000 0.00000 -0.00000 -0.00000 2.11114 A29 2.03381 -0.00000 -0.00000 0.00000 0.00000 2.03381 A30 1.91715 -0.00000 0.00000 -0.00000 -0.00000 1.91715 A31 1.93000 -0.00000 -0.00000 0.00000 0.00000 1.93000 A32 1.92166 0.00000 -0.00000 0.00000 0.00000 1.92166 A33 1.90157 0.00000 0.00000 -0.00000 -0.00000 1.90157 A34 1.89802 0.00000 -0.00000 0.00000 0.00000 1.89802 A35 1.89490 -0.00000 0.00000 -0.00000 -0.00000 1.89490 A36 1.98687 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000111 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-9.046516D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746894 -1.564147 2.599603 2 9 0 -3.557587 -0.955790 1.729741 3 9 0 -6.923198 -0.957229 -1.512971 4 8 0 -0.782838 0.323468 -1.210062 5 7 0 -2.190892 1.985918 0.815872 6 7 0 1.565307 -1.041177 0.233483 7 7 0 -1.983114 2.729338 -0.291930 8 7 0 -3.806812 3.454485 0.811437 9 7 0 8.667524 0.760250 -1.745535 10 6 0 -1.504053 -0.181392 -0.113208 11 6 0 -0.862956 -1.542772 0.272722 12 6 0 -1.381209 0.814033 1.059949 13 6 0 -2.968623 -0.393992 -0.487100 14 6 0 -0.774577 -2.470508 -0.935674 15 6 0 0.493553 -1.360730 0.886912 16 6 0 -3.929621 -0.773388 0.442848 17 6 0 -3.407214 -0.212913 -1.795950 18 6 0 2.658496 -0.932437 1.061723 19 6 0 -5.260532 -0.969382 0.133607 20 6 0 -4.733928 -0.399058 -2.159550 21 6 0 -3.286696 2.421450 1.449929 22 6 0 2.399190 -1.179570 2.382593 23 6 0 -5.637090 -0.774505 -1.183081 24 6 0 3.955953 -0.572926 0.480373 25 6 0 -2.977220 3.597035 -0.246714 26 6 0 5.120944 -0.527830 1.253860 27 6 0 4.037524 -0.266505 -0.881942 28 6 0 6.333094 -0.184619 0.687814 29 6 0 5.244967 0.077325 -1.459708 30 6 0 6.401457 0.120438 -0.675826 31 6 0 7.651543 0.473575 -1.265730 32 1 0 -1.516171 -1.984542 1.025811 33 1 0 -0.338938 1.115952 1.145635 34 1 0 -1.705535 0.376920 1.999100 35 1 0 -0.101738 -2.047491 -1.677229 36 1 0 -1.756316 -2.606977 -1.386002 37 1 0 -0.393792 -3.444146 -0.632767 38 1 0 -1.027184 1.259497 -1.300521 39 1 0 -2.679514 0.075262 -2.539582 40 1 0 -5.971724 -1.259367 0.891308 41 1 0 -5.066860 -0.257712 -3.176751 42 1 0 -3.654058 1.967738 2.355117 43 1 0 3.073913 -1.158369 3.220856 44 1 0 -3.099285 4.356403 -1.000720 45 1 0 5.085782 -0.767035 2.307087 46 1 0 3.137981 -0.301431 -1.477850 47 1 0 7.227706 -0.153440 1.292436 48 1 0 5.299046 0.313108 -2.512633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433431 0.000000 3 F 8.724215 4.673598 0.000000 4 O 4.518486 4.240068 6.279805 0.000000 5 N 4.941178 3.369964 6.039896 2.975023 0.000000 6 N 2.557699 5.337614 8.666710 3.075689 4.859168 7 N 5.852172 4.488462 6.283800 2.841098 1.350211 8 N 7.008598 4.511754 5.880302 4.799390 2.183554 9 N 9.328420 12.824807 15.686759 9.475592 11.223558 10 C 3.786571 2.865861 5.650521 1.406457 2.456048 11 C 2.829567 3.119053 6.344926 2.384936 3.809210 12 C 3.543318 2.884010 6.361676 2.398260 1.445155 13 C 4.970117 2.361542 4.124113 2.411447 2.822511 14 C 3.954055 4.140526 6.358367 2.807429 4.993355 15 C 1.743236 4.157653 7.805796 2.977079 4.290844 16 C 5.210248 1.351952 3.580576 3.719872 3.282696 17 C 6.197042 3.606241 3.605027 2.741956 3.624350 18 C 2.533447 6.251918 9.921618 4.310578 5.665139 19 C 6.521047 2.334063 2.340048 4.850428 4.315318 20 C 7.351624 4.101257 2.350004 4.127310 4.583479 21 C 5.785896 3.399622 5.780864 4.212646 1.338844 22 C 1.710285 5.996623 10.106026 5.029075 5.791699 23 C 7.462404 3.583536 1.340257 4.976950 4.846857 24 C 3.971362 7.626322 11.066934 5.110502 6.666629 25 C 6.971968 4.997141 6.157553 4.057042 2.084010 26 C 4.692258 8.702098 12.365318 6.453701 7.744269 27 C 4.963192 8.061123 11.000578 4.867404 6.837334 28 C 6.063305 9.975264 13.459927 7.382179 8.796929 29 C 6.277348 9.419388 12.212181 6.037992 8.007059 30 C 6.748359 10.301824 13.394350 7.206991 8.918163 31 C 8.171126 11.690190 14.646890 8.435901 10.173189 32 H 2.788372 2.391909 6.061083 3.296030 4.032849 33 H 3.236663 3.872079 7.397211 2.524754 2.072514 34 H 3.184769 2.297557 6.429510 3.339603 2.055353 35 H 4.386923 4.974149 6.909990 2.510695 5.181554 36 H 4.820644 3.959653 5.425353 3.092915 5.111926 37 H 3.909447 4.667222 7.042205 3.831388 5.900315 38 H 5.131402 4.526911 6.302538 0.971617 2.522106 39 H 6.390553 4.478974 4.486515 2.329509 3.892098 40 H 6.939091 2.573555 2.603296 5.817702 4.983197 41 H 8.298962 5.180626 2.589108 4.749577 5.407967 42 H 5.648218 2.991223 5.848488 4.863952 2.123785 43 H 2.442464 6.800092 11.063083 6.058333 6.587007 44 H 7.925171 5.990397 6.566536 4.655568 3.121599 45 H 4.421188 8.664686 12.603357 6.928220 7.921644 46 H 4.892584 7.453017 10.082590 3.979326 6.236186 47 H 6.760155 10.823934 14.448683 8.405876 9.670261 48 H 7.097967 9.901909 12.328679 6.219816 8.365190 6 7 8 9 10 6 N 0.000000 7 N 5.204242 0.000000 8 N 7.028846 2.251474 0.000000 9 N 7.589673 10.928237 13.015609 0.000000 10 C 3.206306 2.955299 4.401962 10.344668 0.000000 11 C 2.479839 4.452473 5.824868 10.010360 1.553481 12 C 3.578661 2.420384 3.594064 10.433153 1.543458 13 C 4.636228 3.280931 4.147232 11.760775 1.526420 14 C 2.980767 5.377115 6.881307 10.012339 2.539416 15 C 1.295276 4.924653 6.456403 8.845458 2.526165 16 C 5.505432 4.074049 4.245686 12.877465 2.557936 17 C 5.434206 3.598191 4.517516 12.113996 2.540597 18 C 1.375815 6.065106 7.817157 6.845021 4.389914 19 C 6.826947 4.960149 4.705672 14.160280 3.846164 20 C 6.768995 4.565287 4.953392 13.457872 3.829750 21 C 6.083705 2.197315 1.321118 12.484949 3.520796 22 C 2.309369 6.452691 7.903003 7.752184 4.739271 23 C 7.345222 5.140292 5.021192 14.397701 4.310267 24 C 2.448551 6.839146 8.751581 5.378747 5.506115 25 C 6.509850 1.320299 1.352119 12.078653 4.057654 26 C 3.734601 7.966570 9.785673 4.820140 6.773439 27 C 2.820664 6.750649 8.845728 4.820469 5.595290 28 C 4.865377 8.866248 10.773860 3.501932 7.877977 29 C 4.202123 7.787300 9.924617 3.501711 6.886891 30 C 5.056139 8.789469 10.841429 2.586251 7.931250 31 C 6.448595 9.943006 12.020581 1.159574 9.251066 32 H 3.318619 4.916822 5.905591 10.905131 2.132806 33 H 3.018506 2.715312 4.196019 9.465820 2.150647 34 H 3.978293 3.295412 3.911178 11.034926 2.194118 35 H 2.728100 5.317586 7.084686 9.208041 2.809799 36 H 4.013433 5.452036 6.765693 10.960106 2.750837 37 H 3.219118 6.383887 7.831062 10.051002 3.485424 38 H 3.790420 2.022743 4.123672 9.717749 1.926986 39 H 5.191805 3.546975 4.890734 11.395393 2.708297 40 H 7.568829 5.763578 5.187834 15.011308 4.704377 41 H 7.498610 5.172441 5.592295 13.846224 4.699437 42 H 6.387227 3.221637 2.148650 13.042038 3.915854 43 H 3.348734 7.281995 8.627173 7.722346 5.747020 44 H 7.239858 2.096559 2.144287 12.326591 4.891219 45 H 4.094964 8.303541 9.956728 5.620073 7.044624 46 H 2.439096 6.067749 8.220578 5.636901 4.839952 47 H 5.828569 9.780584 11.619340 3.483845 8.844220 48 H 4.828670 7.987462 10.189914 3.483535 7.230763 11 12 13 14 15 11 C 0.000000 12 C 2.538276 0.000000 13 C 2.516120 2.524394 0.000000 14 C 1.526016 3.890852 3.054010 0.000000 15 C 1.500162 2.876504 3.848267 2.482253 0.000000 16 C 3.166280 3.065146 1.390058 3.838599 4.484042 17 C 3.538528 3.649037 1.392207 3.573176 4.871470 18 C 3.660007 4.401066 5.861164 4.259254 2.213813 19 C 4.436981 4.368961 2.443194 4.849797 5.816366 20 C 4.712585 4.803903 2.431752 4.633059 6.126361 21 C 4.793266 2.523243 3.432195 5.994423 5.377003 22 C 3.901931 4.473842 6.137237 4.769718 2.429266 23 C 5.049946 5.066276 2.783863 5.155741 6.497177 24 C 4.919919 5.544806 6.994124 5.289983 3.574090 25 C 5.581894 3.464060 3.998268 6.491639 6.157175 26 C 6.148154 6.642002 8.275865 6.582190 4.716049 27 C 5.193920 5.856720 7.018422 5.293092 4.109246 28 C 7.334849 7.787571 9.377963 7.640679 5.960127 29 C 6.552309 7.127246 8.284393 6.557513 5.490953 30 C 7.512504 8.003992 9.386088 7.633871 6.288031 31 C 8.884210 9.333559 10.683954 8.931744 7.696451 32 H 1.090410 2.802035 2.632179 2.152568 2.108892 33 H 2.846996 1.088497 3.443979 4.169451 2.625631 34 H 2.715794 1.085477 2.893248 4.193737 3.015357 35 H 2.153254 4.161432 3.517030 1.086995 2.720447 36 H 2.163791 4.222167 2.678622 1.088684 3.432373 37 H 2.157602 4.687470 3.994297 1.088449 2.727165 38 H 3.217884 2.428084 2.676726 3.756309 3.736723 39 H 3.718464 3.897179 2.125198 3.561215 4.885826 40 H 5.153879 5.039866 3.415772 5.640484 6.466073 41 H 5.587759 5.716842 3.414000 5.323775 6.974826 42 H 4.944724 2.859079 3.758428 6.230469 5.516974 43 H 4.933376 5.329916 7.130599 5.814579 3.485183 44 H 6.436077 4.443706 4.779867 7.212157 7.011223 45 H 6.334658 6.773264 8.533468 6.910942 4.843339 46 H 4.540147 5.301676 6.187145 4.506325 3.702326 47 H 8.272174 8.666226 10.353247 8.623793 6.853525 48 H 7.012330 7.592107 8.541495 6.864708 6.119756 16 17 18 19 20 16 C 0.000000 17 C 2.366274 0.000000 18 C 6.619032 6.743652 0.000000 19 C 1.380350 2.780327 7.973316 0.000000 20 C 2.749455 1.388173 8.081400 2.420981 0.000000 21 C 3.410947 4.182120 6.837000 4.138414 4.803965 22 C 6.631851 7.218655 1.368580 7.985828 8.492446 23 C 2.357773 2.379777 8.595396 1.383271 1.382082 24 C 7.888211 7.715406 1.466497 9.231523 9.083692 25 C 4.525832 4.135303 7.347749 5.119601 4.765891 26 C 9.090146 9.062560 2.502853 10.451075 10.430074 27 C 8.092428 7.500827 2.474473 9.379723 8.865000 28 C 10.282508 10.052039 3.768516 11.633364 11.429455 29 C 9.408321 8.663576 3.750609 10.677067 10.014743 30 C 10.429838 9.878048 4.258801 11.740736 11.245804 31 C 11.772745 11.092724 5.685458 13.067592 12.448305 32 H 2.762513 3.831063 4.305352 3.980806 4.797316 33 H 4.117829 4.453439 3.631467 5.440120 5.703984 34 H 2.948167 4.200716 4.651651 4.234453 5.202660 35 H 4.557494 3.782320 4.045256 5.572666 4.940360 36 H 3.380827 2.936846 5.318459 4.155774 3.786747 37 H 4.559822 4.568870 4.300749 5.513342 5.517282 38 H 3.949189 2.842179 4.895816 4.994582 4.150745 39 H 3.343331 1.079621 6.517608 3.859906 2.142434 40 H 2.146503 3.859161 8.638091 1.078886 3.402940 41 H 3.828933 2.159408 8.837479 3.391526 1.079593 42 H 3.353577 4.695479 7.066273 4.017777 5.210571 43 H 7.544205 8.250287 2.210310 8.889870 9.512502 44 H 5.393339 4.648210 8.085638 5.858470 5.160364 45 H 9.206135 9.448436 2.733131 10.574080 10.794117 46 H 7.339130 6.553519 2.660359 8.577761 7.901975 47 H 11.206787 11.074438 4.640878 12.568402 12.452197 48 H 9.751084 8.751532 4.615183 10.961389 10.064414 21 22 23 24 25 21 C 0.000000 22 C 6.794594 0.000000 23 C 4.761431 8.801131 0.000000 24 C 7.896980 2.531792 9.738284 0.000000 25 C 2.087192 7.657349 5.202120 8.123184 0.000000 26 C 8.912076 3.017739 11.033350 1.399114 9.211215 27 C 8.142906 3.764972 9.692621 1.398731 8.033497 28 C 9.995638 4.397477 12.129860 2.417563 10.092383 29 C 9.313978 4.943836 10.918851 2.418325 9.025745 30 C 10.182033 5.202124 12.082419 2.792497 10.011515 31 C 11.437399 6.605329 13.347371 4.219174 11.124972 32 H 4.767326 4.221242 4.829634 5.677526 5.908297 33 H 3.238240 3.781116 6.088280 4.662722 3.880069 34 H 2.642303 4.406642 5.187405 5.938113 4.126742 35 H 6.316211 4.846657 5.701298 4.826431 6.494262 36 H 5.972408 5.788612 4.296456 6.344347 6.424823 37 H 6.863799 4.692702 5.909483 5.329472 7.510084 38 H 3.744396 5.590565 5.040058 5.600091 3.221371 39 H 4.667919 7.183011 3.362953 7.319133 4.212927 40 H 4.590190 8.503087 2.156423 9.959861 5.817799 41 H 5.634985 9.354038 2.137044 9.740897 5.273593 42 H 1.077114 6.822617 4.896034 8.239048 3.143603 43 H 7.510569 1.076283 9.768499 2.937854 8.441215 44 H 3.128074 8.504530 5.727122 8.733172 1.077064 45 H 8.999975 2.719129 11.276582 2.156636 9.517300 46 H 7.567196 4.027402 8.792756 2.139491 7.355910 47 H 10.826242 5.055290 13.115520 3.397025 10.980690 48 H 9.688239 5.882219 11.070216 3.398094 9.187772 26 27 28 29 30 26 C 0.000000 27 C 2.409095 0.000000 28 C 1.381126 2.782172 0.000000 29 C 2.782993 1.382010 2.421670 0.000000 30 C 2.404923 2.404244 1.399017 1.397784 0.000000 31 C 3.708784 3.708928 2.447011 2.446681 1.426677 32 H 6.798920 6.118390 8.060082 7.492803 8.367517 33 H 5.702986 5.017537 6.813010 6.248725 7.052780 34 H 6.926382 6.457331 8.164212 7.769337 8.540746 35 H 6.178759 4.575793 7.104279 5.757552 6.927790 36 H 7.654308 6.269009 8.695234 7.498592 8.630899 37 H 6.517406 5.458576 7.590747 6.699268 7.673560 38 H 6.893394 5.306143 7.759681 6.384572 7.541380 39 H 8.694888 6.926989 9.576572 7.997721 9.270365 40 H 11.122673 10.213482 12.353341 11.538118 12.548122 41 H 11.112813 9.389144 12.037406 10.459171 11.743931 42 H 9.189193 8.638913 10.351606 9.865049 10.663607 43 H 2.908090 4.307774 4.241079 5.305478 5.281291 44 H 9.824002 8.504082 10.603857 9.388702 10.407355 45 H 1.080621 3.394007 2.125333 3.863552 3.378814 46 H 3.383140 1.079585 3.861669 2.140835 3.386959 47 H 2.140117 3.862378 1.080218 3.399824 2.152151 48 H 3.863337 2.141622 3.399978 1.080356 2.150882 31 32 33 34 35 31 C 0.000000 32 H 9.764245 0.000000 33 H 8.371089 3.318629 0.000000 34 H 9.910771 2.561181 1.772614 0.000000 35 H 8.163239 3.051395 4.246434 4.686719 0.000000 36 H 9.900106 2.502387 4.719995 4.512775 1.770725 37 H 8.970875 2.478116 4.894917 4.821612 1.768288 38 H 8.714310 4.021780 2.545185 3.482327 3.454639 39 H 10.416914 4.278807 4.488001 4.651803 3.448865 40 H 13.901414 4.516184 6.118422 4.701596 6.455637 41 H 12.881947 5.766356 6.551581 6.204087 5.486740 42 H 11.964935 4.685950 3.630207 2.540510 6.708268 43 H 6.614181 5.154576 4.596372 5.166520 5.904789 44 H 11.433586 6.842562 4.767271 5.174722 7.103014 45 H 4.570259 6.834455 5.858515 6.893872 6.665186 46 H 4.584525 5.546379 4.580460 6.000750 3.685683 47 H 2.667771 8.937528 7.673787 8.976828 8.131856 48 H 2.667351 8.015421 6.768630 8.332105 5.953049 36 37 38 39 40 36 H 0.000000 37 H 1.767678 0.000000 38 H 3.935551 4.792842 0.000000 39 H 3.062263 4.609415 2.380731 0.000000 40 H 4.977133 6.181374 5.966344 4.938713 0.000000 41 H 4.436838 6.201836 4.705437 2.493246 4.286163 42 H 6.206884 6.988939 4.556946 5.337535 4.234208 43 H 6.830280 5.665701 6.565663 8.234466 9.341335 44 H 7.102159 8.264601 3.738222 4.568639 6.585404 45 H 7.989906 6.770184 7.381736 9.192360 11.158640 46 H 5.410927 4.802525 4.451578 5.925574 9.461357 47 H 9.690538 8.521877 8.767156 10.624955 13.251751 48 H 7.718441 7.075257 6.510458 7.982150 11.878120 41 42 43 44 45 41 H 0.000000 42 H 6.127821 0.000000 43 H 10.392918 7.469113 0.000000 44 H 5.467771 4.156337 9.292082 0.000000 45 H 11.550239 9.157843 2.244044 10.207180 0.000000 46 H 8.378997 8.122349 4.776640 7.799138 4.282110 47 H 13.082081 11.137390 4.688569 11.499738 2.448235 48 H 10.402831 10.324285 6.323714 9.442779 4.943875 46 47 48 46 H 0.000000 47 H 4.941885 0.000000 48 H 2.473588 4.291381 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900893 0.0620268 0.0603178 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3742017574 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3343858683 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125083.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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2552. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3569 770. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2552. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 3313 2777. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55927188 A.U. after 4 cycles NFock= 4 Conv=0.21D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000490 -0.000003310 -0.000002007 2 9 0.000000379 -0.000003349 -0.000000825 3 9 0.000000098 0.000000028 -0.000000543 4 8 -0.000000228 0.000001421 0.000000529 5 7 -0.000000687 -0.000001828 0.000002947 6 7 0.000000081 0.000000115 -0.000001214 7 7 -0.000000641 -0.000000161 0.000003904 8 7 -0.000001033 -0.000002202 0.000005055 9 7 -0.000000428 0.000004784 0.000000356 10 6 -0.000000011 -0.000000358 0.000000114 11 6 0.000000446 -0.000000518 -0.000001688 12 6 -0.000000124 -0.000001746 0.000001359 13 6 -0.000000049 -0.000000210 -0.000000124 14 6 0.000000606 0.000000952 -0.000003129 15 6 0.000000675 -0.000000956 -0.000001970 16 6 0.000000333 -0.000001704 -0.000000549 17 6 -0.000000193 0.000001414 0.000000076 18 6 0.000000305 -0.000000735 -0.000001436 19 6 0.000000201 -0.000001702 -0.000000707 20 6 0.000000012 0.000001531 0.000000022 21 6 -0.000000394 -0.000002879 0.000003671 22 6 0.000000552 -0.000002470 -0.000001561 23 6 0.000000072 -0.000000058 -0.000000397 24 6 0.000000232 0.000000478 -0.000001004 25 6 -0.000001146 -0.000000559 0.000005303 26 6 0.000000333 -0.000000178 -0.000001020 27 6 -0.000000048 0.000002364 -0.000000739 28 6 0.000000006 0.000000865 -0.000000562 29 6 -0.000000159 0.000003405 -0.000000125 30 6 -0.000000123 0.000002759 -0.000000456 31 6 -0.000000287 0.000003877 0.000000140 32 1 0.000000615 -0.000001798 -0.000002377 33 1 -0.000000270 -0.000001612 0.000001639 34 1 0.000000053 -0.000003181 0.000000702 35 1 0.000000394 0.000002199 -0.000002592 36 1 0.000000618 0.000001327 -0.000003162 37 1 0.000000904 0.000000746 -0.000004439 38 1 -0.000000474 0.000001408 0.000001969 39 1 -0.000000257 0.000002619 0.000000526 40 1 0.000000436 -0.000002913 -0.000000970 41 1 -0.000000294 0.000002771 0.000000237 42 1 -0.000000431 -0.000004145 0.000003040 43 1 0.000000653 -0.000003362 -0.000001667 44 1 -0.000001355 0.000000434 0.000006199 45 1 0.000000385 -0.000001614 -0.000001333 46 1 -0.000000044 0.000002847 -0.000000528 47 1 0.000000148 0.000000357 -0.000000708 48 1 -0.000000350 0.000004849 0.000000045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006199 RMS 0.000001821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000247 RMS 0.000000043 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= 2.73D-11 DEPred=-9.05D-12 R=-3.02D+00 Trust test=-3.02D+00 RLast= 4.48D-05 DXMaxT set to 2.52D-01 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 ITU= 1 1 1 0 Eigenvalues --- 0.00098 0.00224 0.00302 0.00431 0.00621 Eigenvalues --- 0.00809 0.00993 0.01336 0.01389 0.01604 Eigenvalues --- 0.01739 0.01858 0.01914 0.02111 0.02120 Eigenvalues --- 0.02180 0.02186 0.02197 0.02222 0.02228 Eigenvalues --- 0.02232 0.02242 0.02256 0.02261 0.02284 Eigenvalues --- 0.02294 0.02315 0.02320 0.02332 0.02410 Eigenvalues --- 0.02492 0.02525 0.02539 0.03210 0.03948 Eigenvalues --- 0.04340 0.04937 0.04952 0.05214 0.05555 Eigenvalues --- 0.05672 0.05751 0.06012 0.06291 0.06451 Eigenvalues --- 0.07533 0.08035 0.08341 0.09324 0.12809 Eigenvalues --- 0.15019 0.15489 0.15687 0.15977 0.15987 Eigenvalues --- 0.16000 0.16001 0.16001 0.16004 0.16011 Eigenvalues --- 0.16024 0.16058 0.16082 0.16732 0.17041 Eigenvalues --- 0.18011 0.19336 0.20142 0.21872 0.22152 Eigenvalues --- 0.22713 0.22837 0.23048 0.23895 0.23996 Eigenvalues --- 0.24450 0.24586 0.24789 0.24977 0.25069 Eigenvalues --- 0.25185 0.25643 0.25905 0.27108 0.27748 Eigenvalues --- 0.28130 0.29357 0.29949 0.30092 0.32138 Eigenvalues --- 0.32729 0.33475 0.33735 0.34566 0.34972 Eigenvalues --- 0.34983 0.35051 0.35304 0.35410 0.35848 Eigenvalues --- 0.35934 0.35942 0.35980 0.36025 0.36079 Eigenvalues --- 0.36163 0.36311 0.36395 0.36519 0.36870 Eigenvalues --- 0.37904 0.41484 0.41979 0.42231 0.42920 Eigenvalues --- 0.43520 0.45063 0.45495 0.46246 0.46635 Eigenvalues --- 0.47210 0.47356 0.47989 0.48090 0.48266 Eigenvalues --- 0.48513 0.49849 0.50722 0.51175 0.52535 Eigenvalues --- 0.53597 0.53795 0.55574 0.57531 0.61168 Eigenvalues --- 0.65151 0.66491 1.28561 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-2.50252730D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.54617 0.45383 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001714 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29424 0.00000 -0.00000 0.00000 0.00000 3.29424 R2 3.23197 0.00000 -0.00000 0.00000 0.00000 3.23197 R3 2.55482 -0.00000 -0.00000 0.00000 0.00000 2.55482 R4 2.53272 0.00000 0.00000 0.00000 0.00000 2.53272 R5 2.65782 0.00000 -0.00000 0.00000 0.00000 2.65782 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55153 0.00000 -0.00000 0.00000 0.00000 2.55153 R8 2.73095 -0.00000 0.00000 -0.00000 0.00000 2.73095 R9 2.53005 -0.00000 0.00000 -0.00000 -0.00000 2.53005 R10 2.44772 -0.00000 0.00000 -0.00000 -0.00000 2.44772 R11 2.59991 -0.00000 0.00000 0.00000 0.00000 2.59991 R12 2.49500 0.00000 -0.00000 -0.00000 -0.00000 2.49500 R13 2.49655 -0.00000 0.00000 -0.00000 -0.00000 2.49655 R14 2.55514 -0.00000 0.00000 -0.00000 0.00000 2.55514 R15 2.19128 -0.00000 0.00000 -0.00000 -0.00000 2.19128 R16 2.93565 -0.00000 0.00000 0.00000 0.00000 2.93565 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88452 0.00000 -0.00000 -0.00000 -0.00000 2.88452 R19 2.88375 0.00000 -0.00000 -0.00000 -0.00000 2.88375 R20 2.83490 -0.00000 -0.00000 0.00000 -0.00000 2.83490 R21 2.06058 0.00000 -0.00000 0.00000 -0.00000 2.06058 R22 2.05696 -0.00000 0.00000 -0.00000 -0.00000 2.05696 R23 2.05125 -0.00000 0.00000 -0.00000 -0.00000 2.05125 R24 2.62683 -0.00000 0.00000 -0.00000 -0.00000 2.62683 R25 2.63089 0.00000 -0.00000 0.00000 0.00000 2.63089 R26 2.05412 -0.00000 -0.00000 -0.00000 -0.00000 2.05412 R27 2.05731 -0.00000 0.00000 -0.00000 -0.00000 2.05731 R28 2.05687 -0.00000 0.00000 -0.00000 0.00000 2.05687 R29 2.60848 0.00000 -0.00000 0.00000 0.00000 2.60848 R30 2.62327 -0.00000 0.00000 -0.00000 -0.00000 2.62327 R31 2.04019 -0.00000 0.00000 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0.00002 D114 -3.14099 -0.00000 -0.00000 -0.00000 -0.00000 -3.14099 D115 3.13998 0.00000 0.00000 0.00000 0.00000 3.13998 D116 -0.00103 0.00000 -0.00000 0.00000 -0.00000 -0.00103 D117 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13897 0.00000 0.00000 -0.00000 0.00000 3.13897 D120 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D121 0.00059 0.00000 -0.00000 -0.00000 -0.00000 0.00059 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D124 -0.00142 0.00000 0.00000 -0.00000 -0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000077 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-6.590138D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746896 -1.564121 2.599608 2 9 0 -3.557591 -0.955808 1.729736 3 9 0 -6.923191 -0.957237 -1.512988 4 8 0 -0.782837 0.323483 -1.210050 5 7 0 -2.190907 1.985917 0.815883 6 7 0 1.565311 -1.041173 0.233484 7 7 0 -1.983122 2.729346 -0.291912 8 7 0 -3.806838 3.454473 0.811440 9 7 0 8.667535 0.760212 -1.745550 10 6 0 -1.504055 -0.181386 -0.113201 11 6 0 -0.862953 -1.542765 0.272725 12 6 0 -1.381221 0.814035 1.059961 13 6 0 -2.968622 -0.393989 -0.487099 14 6 0 -0.774572 -2.470497 -0.935673 15 6 0 0.493557 -1.360719 0.886915 16 6 0 -3.929621 -0.773398 0.442842 17 6 0 -3.407210 -0.212902 -1.795949 18 6 0 2.658500 -0.932428 1.061723 19 6 0 -5.260530 -0.969396 0.133595 20 6 0 -4.733922 -0.399050 -2.159555 21 6 0 -3.286721 2.421439 1.449932 22 6 0 2.399192 -1.179547 2.382596 23 6 0 -5.637085 -0.774510 -1.183092 24 6 0 3.955958 -0.572925 0.480370 25 6 0 -2.977234 3.597035 -0.246701 26 6 0 5.120948 -0.527820 1.253858 27 6 0 4.037531 -0.266522 -0.881949 28 6 0 6.333099 -0.184619 0.687809 29 6 0 5.244976 0.077298 -1.459718 30 6 0 6.401465 0.120420 -0.675835 31 6 0 7.651553 0.473547 -1.265742 32 1 0 -1.516166 -1.984538 1.025814 33 1 0 -0.338951 1.115959 1.145653 34 1 0 -1.705549 0.376917 1.999108 35 1 0 -0.101737 -2.047475 -1.677229 36 1 0 -1.756312 -2.606971 -1.385998 37 1 0 -0.393781 -3.444133 -0.632769 38 1 0 -1.027185 1.259512 -1.300504 39 1 0 -2.679509 0.075284 -2.539577 40 1 0 -5.971723 -1.259391 0.891292 41 1 0 -5.066851 -0.257697 -3.176756 42 1 0 -3.654090 1.967718 2.355112 43 1 0 3.073915 -1.158340 3.220858 44 1 0 -3.099296 4.356407 -1.000704 45 1 0 5.085784 -0.767011 2.307088 46 1 0 3.137990 -0.301454 -1.477858 47 1 0 7.227710 -0.153433 1.292432 48 1 0 5.299057 0.313067 -2.512646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433433 0.000000 3 F 8.724218 4.673598 0.000000 4 O 4.518476 4.240068 6.279805 0.000000 5 N 4.941167 3.369970 6.039894 2.975022 0.000000 6 N 2.557699 5.337620 8.666711 3.075691 4.859181 7 N 5.852157 4.488471 6.283805 2.841098 1.350211 8 N 7.008589 4.511759 5.880290 4.799385 2.183554 9 N 9.328421 12.824821 15.686760 9.475601 11.223593 10 C 3.786564 2.865861 5.650521 1.406457 2.456047 11 C 2.829567 3.119050 6.344927 2.384936 3.809210 12 C 3.543307 2.884013 6.361675 2.398260 1.445155 13 C 4.970115 2.361542 4.124113 2.411447 2.822510 14 C 3.954060 4.140517 6.358362 2.807432 4.993354 15 C 1.743236 4.157655 7.805797 2.977075 4.290847 16 C 5.210249 1.351953 3.580576 3.719872 3.282698 17 C 6.197041 3.606241 3.605027 2.741955 3.624344 18 C 2.533447 6.251925 9.921620 4.310576 5.665149 19 C 6.521050 2.334063 2.340048 4.850428 4.315319 20 C 7.351625 4.101257 2.350004 4.127309 4.583473 21 C 5.785889 3.399626 5.780853 4.212642 1.338844 22 C 1.710285 5.996629 10.106029 5.029067 5.791698 23 C 7.462407 3.583536 1.340257 4.976950 4.846855 24 C 3.971362 7.626332 11.066935 5.110504 6.666648 25 C 6.971955 4.997149 6.157553 4.057039 2.084010 26 C 4.692259 8.702107 12.365319 6.453700 7.744283 27 C 4.963192 8.061135 11.000578 4.867413 6.837365 28 C 6.063305 9.975274 13.459928 7.382180 8.796949 29 C 6.277349 9.419401 12.212182 6.038003 8.007093 30 C 6.748360 10.301837 13.394350 7.206998 8.918192 31 C 8.171126 11.690203 14.646891 8.435909 10.173222 32 H 2.788373 2.391905 6.061088 3.296030 4.032848 33 H 3.236646 3.872081 7.397210 2.524755 2.072514 34 H 3.184763 2.297559 6.429508 3.339603 2.055353 35 H 4.386928 4.974140 6.909980 2.510696 5.181553 36 H 4.820647 3.959639 5.425347 3.092923 5.111925 37 H 3.909457 4.667214 7.042204 3.831390 5.900314 38 H 5.131387 4.526914 6.302540 0.971617 2.522104 39 H 6.390549 4.478974 4.486515 2.329508 3.892090 40 H 6.939095 2.573554 2.603296 5.817702 4.983200 41 H 8.298963 5.180626 2.589107 4.749577 5.407960 42 H 5.648216 2.991223 5.848469 4.863947 2.123785 43 H 2.442464 6.800099 11.063086 6.058323 6.587003 44 H 7.925156 5.990406 6.566538 4.655565 3.121599 45 H 4.421188 8.664693 12.603358 6.928214 7.921650 46 H 4.892585 7.453029 10.082591 3.979341 6.236221 47 H 6.760155 10.823944 14.448684 8.405875 9.670277 48 H 7.097968 9.901922 12.328679 6.219832 8.365231 6 7 8 9 10 6 N 0.000000 7 N 5.204251 0.000000 8 N 7.028858 2.251474 0.000000 9 N 7.589673 10.928268 13.015652 0.000000 10 C 3.206311 2.955301 4.401959 10.344679 0.000000 11 C 2.479839 4.452474 5.824865 10.010361 1.553481 12 C 3.578675 2.420384 3.594063 10.433181 1.543458 13 C 4.636231 3.280934 4.147224 11.760783 1.526420 14 C 2.980763 5.377117 6.881301 10.012330 2.539416 15 C 1.295276 4.924652 6.456405 8.845458 2.526165 16 C 5.505435 4.074056 4.245684 12.877475 2.557936 17 C 5.434207 3.598191 4.517501 12.113998 2.540597 18 C 1.375815 6.065110 7.817169 6.845021 4.389917 19 C 6.826950 4.960156 4.705668 14.160287 3.846164 20 C 6.768995 4.565288 4.953376 13.457872 3.829750 21 C 6.083719 2.197316 1.321118 12.484991 3.520792 22 C 2.309369 6.452683 7.903005 7.752184 4.739268 23 C 7.345223 5.140297 5.021181 14.397703 4.310267 24 C 2.448551 6.839158 8.751602 5.378748 5.506121 25 C 6.509860 1.320299 1.352119 12.078690 4.057653 26 C 3.734601 7.966576 9.785691 4.820140 6.773443 27 C 2.820664 6.750676 8.845761 4.820469 5.595301 28 C 4.865378 8.866260 10.773885 3.501932 7.877982 29 C 4.202124 7.787331 9.924656 3.501711 6.886903 30 C 5.056139 8.789493 10.841464 2.586251 7.931260 31 C 6.448596 9.943034 12.020620 1.159574 9.251077 32 H 3.318618 4.916823 5.905588 10.905130 2.132806 33 H 3.018524 2.715309 4.196020 9.465854 2.150647 34 H 3.978308 3.295412 3.911179 11.034956 2.194118 35 H 2.728098 5.317587 7.084679 9.208034 2.809798 36 H 4.013431 5.452041 6.765685 10.960099 2.750838 37 H 3.219108 6.383889 7.831058 10.050982 3.485424 38 H 3.790423 2.022742 4.123667 9.717765 1.926987 39 H 5.191805 3.546970 4.890716 11.395394 2.708297 40 H 7.568832 5.763586 5.187833 15.011315 4.704377 41 H 7.498610 5.172440 5.592275 13.846221 4.699437 42 H 6.387244 3.221637 2.148650 13.042083 3.915849 43 H 3.348734 7.281983 8.627172 7.722346 5.747017 44 H 7.239866 2.096559 2.144287 12.326627 4.891219 45 H 4.094964 8.303538 9.956737 5.620073 7.044624 46 H 2.439096 6.067784 8.220614 5.636901 4.839967 47 H 5.828569 9.780592 11.619362 3.483845 8.844224 48 H 4.828670 7.987502 10.189960 3.483535 7.230778 11 12 13 14 15 11 C 0.000000 12 C 2.538276 0.000000 13 C 2.516120 2.524393 0.000000 14 C 1.526016 3.890852 3.054007 0.000000 15 C 1.500162 2.876507 3.848267 2.482253 0.000000 16 C 3.166279 3.065147 1.390058 3.838592 4.484044 17 C 3.538530 3.649035 1.392207 3.573178 4.871470 18 C 3.660007 4.401077 5.861166 4.259252 2.213813 19 C 4.436981 4.368961 2.443194 4.849790 5.816368 20 C 4.712587 4.803901 2.431752 4.633059 6.126362 21 C 4.793264 2.523243 3.432187 5.994417 5.377007 22 C 3.901931 4.473841 6.137237 4.769720 2.429266 23 C 5.049946 5.066275 2.783863 5.155737 6.497179 24 C 4.919919 5.544823 6.994128 5.289978 3.574090 25 C 5.581893 3.464060 3.998267 6.491637 6.157175 26 C 6.148154 6.642015 8.275867 6.582187 4.716049 27 C 5.193920 5.856747 7.018428 5.293083 4.109246 28 C 7.334850 7.787589 9.377967 7.640675 5.960127 29 C 6.552309 7.127275 8.284400 6.557502 5.490953 30 C 7.512504 8.004017 9.386094 7.633863 6.288032 31 C 8.884210 9.333585 10.683960 8.931736 7.696452 32 H 1.090410 2.802033 2.632182 2.152568 2.108892 33 H 2.846997 1.088497 3.443979 4.169454 2.625633 34 H 2.715795 1.085477 2.893247 4.193736 3.015364 35 H 2.153254 4.161433 3.517023 1.086995 2.720448 36 H 2.163791 4.222167 2.678620 1.088683 3.432373 37 H 2.157602 4.687470 3.994297 1.088449 2.727164 38 H 3.217884 2.428082 2.676728 3.756313 3.736718 39 H 3.718468 3.897176 2.125198 3.561221 4.885826 40 H 5.153878 5.039867 3.415772 5.640475 6.466075 41 H 5.587762 5.716839 3.414000 5.323777 6.974827 42 H 4.944722 2.859080 3.758417 6.230461 5.516980 43 H 4.933376 5.329913 7.130599 5.814582 3.485183 44 H 6.436077 4.443706 4.779867 7.212156 7.011222 45 H 6.334658 6.773270 8.533468 6.910943 4.843339 46 H 4.540147 5.301708 6.187154 4.506312 3.702326 47 H 8.272174 8.666241 10.353250 8.623790 6.853525 48 H 7.012330 7.592141 8.541504 6.864695 6.119756 16 17 18 19 20 16 C 0.000000 17 C 2.366274 0.000000 18 C 6.619036 6.743652 0.000000 19 C 1.380351 2.780327 7.973319 0.000000 20 C 2.749455 1.388173 8.081400 2.420981 0.000000 21 C 3.410943 4.182106 6.837015 4.138408 4.803950 22 C 6.631854 7.218653 1.368580 7.985832 8.492445 23 C 2.357773 2.379777 8.595397 1.383271 1.382083 24 C 7.888216 7.715406 1.466497 9.231527 9.083691 25 C 4.525836 4.135295 7.347755 5.119605 4.765885 26 C 9.090152 9.062559 2.502853 10.451080 10.430073 27 C 8.092435 7.500830 2.474473 9.379729 8.865000 28 C 10.282514 10.052039 3.768516 11.633369 11.429454 29 C 9.408329 8.663579 3.750610 10.677073 10.014743 30 C 10.429846 9.878050 4.258801 11.740741 11.245804 31 C 11.772753 11.092726 5.685458 13.067598 12.448305 32 H 2.762514 3.831070 4.305352 3.980808 4.797323 33 H 4.117830 4.453437 3.631480 5.440120 5.703982 34 H 2.948166 4.200714 4.651666 4.234452 5.202657 35 H 4.557485 3.782315 4.045256 5.572655 4.940352 36 H 3.380817 2.936851 5.318458 4.155763 3.786749 37 H 4.559818 4.568873 4.300742 5.513338 5.517285 38 H 3.949192 2.842180 4.895813 4.994585 4.150747 39 H 3.343331 1.079621 6.517605 3.859906 2.142434 40 H 2.146503 3.859162 8.638095 1.078886 3.402940 41 H 3.828933 2.159408 8.837478 3.391526 1.079593 42 H 3.353567 4.695462 7.066292 4.017764 5.210552 43 H 7.544208 8.250285 2.210310 8.889875 9.512502 44 H 5.393344 4.648205 8.085641 5.858476 5.160359 45 H 9.206139 9.448434 2.733131 10.574084 10.794115 46 H 7.339138 6.553523 2.660359 8.577766 7.901976 47 H 11.206793 11.074437 4.640878 12.568407 12.452196 48 H 9.751093 8.751536 4.615183 10.961395 10.064415 21 22 23 24 25 21 C 0.000000 22 C 6.794599 0.000000 23 C 4.761419 8.801132 0.000000 24 C 7.897004 2.531793 9.738286 0.000000 25 C 2.087192 7.657343 5.202119 8.123199 0.000000 26 C 8.912097 3.017739 11.033352 1.399114 9.211225 27 C 8.142940 3.764973 9.692622 1.398731 8.033526 28 C 9.995664 4.397477 12.129862 2.417564 10.092399 29 C 9.314017 4.943837 10.918853 2.418325 9.025780 30 C 10.182068 5.202125 12.082421 2.792497 10.011544 31 C 11.437438 6.605329 13.347373 4.219174 11.125005 32 H 4.767323 4.221243 4.829639 5.677526 5.908297 33 H 3.238242 3.781112 6.088279 4.662744 3.880068 34 H 2.642304 4.406648 5.187403 5.938134 4.126742 35 H 6.316205 4.846661 5.701288 4.826429 6.494258 36 H 5.972400 5.788614 4.296450 6.344344 6.424823 37 H 6.863795 4.692704 5.909482 5.329460 7.510082 38 H 3.744392 5.590554 5.040060 5.600094 3.221367 39 H 4.667904 7.183007 3.362953 7.319131 4.212915 40 H 4.590187 8.503092 2.156423 9.959866 5.817806 41 H 5.634968 9.354037 2.137044 9.740894 5.273583 42 H 1.077114 6.822628 4.896016 8.239075 3.143603 43 H 7.510572 1.076283 9.768502 2.937854 8.441207 44 H 3.128074 8.504521 5.727123 8.733184 1.077064 45 H 8.999987 2.719129 11.276583 2.156636 9.517300 46 H 7.567232 4.027402 8.792758 2.139491 7.355946 47 H 10.826266 5.055289 13.115521 3.397025 10.980703 48 H 9.688283 5.882219 11.070218 3.398094 9.187815 26 27 28 29 30 26 C 0.000000 27 C 2.409095 0.000000 28 C 1.381126 2.782172 0.000000 29 C 2.782993 1.382010 2.421670 0.000000 30 C 2.404924 2.404244 1.399017 1.397783 0.000000 31 C 3.708784 3.708928 2.447011 2.446682 1.426677 32 H 6.798919 6.118389 8.060082 7.492802 8.367517 33 H 5.703001 5.017571 6.813030 6.248761 7.052810 34 H 6.926399 6.457358 8.164233 7.769366 8.540772 35 H 6.178759 4.575785 7.104277 5.757544 6.927785 36 H 7.654307 6.269002 8.695231 7.498584 8.630893 37 H 6.517398 5.458556 7.590736 6.699246 7.673543 38 H 6.893392 5.306158 7.759683 6.384589 7.541391 39 H 8.694884 6.926990 9.576569 7.997722 9.270364 40 H 11.122679 10.213488 12.353347 11.538124 12.548129 41 H 11.112811 9.389142 12.037403 10.459169 11.743928 42 H 9.189219 8.638948 10.351637 9.865089 10.663645 43 H 2.908090 4.307774 4.241079 5.305478 5.281291 44 H 9.824008 8.504110 10.603871 9.388735 10.407381 45 H 1.080621 3.394007 2.125333 3.863552 3.378814 46 H 3.383140 1.079584 3.861669 2.140835 3.386959 47 H 2.140117 3.862378 1.080218 3.399824 2.152151 48 H 3.863337 2.141622 3.399978 1.080356 2.150882 31 32 33 34 35 31 C 0.000000 32 H 9.764244 0.000000 33 H 8.371121 3.318625 0.000000 34 H 9.910799 2.561178 1.772614 0.000000 35 H 8.163233 3.051395 4.246439 4.686720 0.000000 36 H 9.900099 2.502385 4.719997 4.512772 1.770725 37 H 8.970856 2.478117 4.894919 4.821612 1.768287 38 H 8.714323 4.021780 2.545182 3.482325 3.454640 39 H 10.416914 4.278814 4.487999 4.651800 3.448863 40 H 13.901421 4.516185 6.118423 4.701595 6.455626 41 H 12.881944 5.766363 6.551579 6.204084 5.486734 42 H 11.964977 4.685945 3.630210 2.540511 6.708261 43 H 6.614182 5.154577 4.596365 5.166524 5.904794 44 H 11.433617 6.842563 4.767269 5.174722 7.103010 45 H 4.570259 6.834455 5.858520 6.893884 6.665189 46 H 4.584525 5.546378 4.580501 6.000779 3.685671 47 H 2.667771 8.937527 7.673804 8.976847 8.131856 48 H 2.667351 8.015420 6.768672 8.332137 5.953038 36 37 38 39 40 36 H 0.000000 37 H 1.767678 0.000000 38 H 3.935560 4.792844 0.000000 39 H 3.062275 4.609422 2.380730 0.000000 40 H 4.977119 6.181367 5.966347 4.938713 0.000000 41 H 4.436843 6.201841 4.705438 2.493246 4.286163 42 H 6.206872 6.988933 4.556941 5.337518 4.234198 43 H 6.830282 5.665705 6.565649 8.234460 9.341341 44 H 7.102162 8.264601 3.738219 4.568629 6.585413 45 H 7.989907 6.770183 7.381728 9.192355 11.158646 46 H 5.410918 4.802501 4.451601 5.925578 9.461362 47 H 9.690536 8.521868 8.767156 10.624951 13.251758 48 H 7.718432 7.075231 6.510482 7.982154 11.878127 41 42 43 44 45 41 H 0.000000 42 H 6.127800 0.000000 43 H 10.392916 7.469123 0.000000 44 H 5.467763 4.156337 9.292070 0.000000 45 H 11.550236 9.157862 2.244043 10.207176 0.000000 46 H 8.378997 8.122386 4.776640 7.799172 4.282110 47 H 13.082078 11.137421 4.688569 11.499747 2.448235 48 H 10.402830 10.324329 6.323715 9.442823 4.943875 46 47 48 46 H 0.000000 47 H 4.941885 0.000000 48 H 2.473587 4.291381 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900898 0.0620266 0.0603177 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3739048372 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3340889399 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125083.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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1103. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 2800 2614. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 376. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 3315 2912. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55927188 A.U. after 3 cycles NFock= 3 Conv=0.68D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000612 -0.000003302 -0.000001988 2 9 0.000000376 -0.000003311 -0.000000806 3 9 0.000000178 0.000000033 -0.000000501 4 8 -0.000000141 0.000001262 0.000000546 5 7 -0.000000477 -0.000001838 0.000002973 6 7 0.000000343 0.000000152 -0.000001437 7 7 -0.000000664 -0.000000157 0.000003839 8 7 -0.000000802 -0.000002045 0.000005083 9 7 -0.000000334 0.000004868 0.000000325 10 6 0.000000090 -0.000000303 0.000000034 11 6 0.000000365 -0.000000521 -0.000001818 12 6 -0.000000160 -0.000001692 0.000001383 13 6 -0.000000014 -0.000000236 -0.000000075 14 6 0.000000600 0.000000924 -0.000003147 15 6 0.000000495 -0.000000977 -0.000001763 16 6 0.000000152 -0.000001799 -0.000000512 17 6 -0.000000240 0.000001407 -0.000000006 18 6 0.000000205 -0.000000684 -0.000001237 19 6 0.000000312 -0.000001662 -0.000000682 20 6 -0.000000055 0.000001497 0.000000058 21 6 -0.000000654 -0.000002828 0.000003621 22 6 0.000000573 -0.000002518 -0.000001642 23 6 0.000000012 -0.000000030 -0.000000474 24 6 0.000000240 0.000000489 -0.000000957 25 6 -0.000001368 -0.000000647 0.000005354 26 6 0.000000353 -0.000000211 -0.000001005 27 6 -0.000000018 0.000002368 -0.000000775 28 6 0.000000045 0.000000883 -0.000000652 29 6 -0.000000102 0.000003434 -0.000000138 30 6 -0.000000028 0.000002813 -0.000000424 31 6 -0.000000575 0.000003713 0.000000245 32 1 0.000000598 -0.000001790 -0.000002368 33 1 -0.000000251 -0.000001604 0.000001660 34 1 0.000000038 -0.000003189 0.000000742 35 1 0.000000422 0.000002221 -0.000002615 36 1 0.000000620 0.000001343 -0.000003152 37 1 0.000000904 0.000000749 -0.000004423 38 1 -0.000000510 0.000001438 0.000001972 39 1 -0.000000252 0.000002600 0.000000515 40 1 0.000000419 -0.000002898 -0.000000990 41 1 -0.000000267 0.000002763 0.000000234 42 1 -0.000000392 -0.000004174 0.000003074 43 1 0.000000607 -0.000003396 -0.000001733 44 1 -0.000001327 0.000000406 0.000006204 45 1 0.000000385 -0.000001623 -0.000001354 46 1 -0.000000063 0.000002861 -0.000000539 47 1 0.000000117 0.000000345 -0.000000714 48 1 -0.000000369 0.000004869 0.000000065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006204 RMS 0.000001821 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 0.000000048 Search for a local minimum. Step number 25 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 25 DE= 4.55D-13 DEPred=-6.59D-12 R=-6.90D-02 Trust test=-6.90D-02 RLast= 4.20D-05 DXMaxT set to 1.26D-01 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 ITU= 1 1 1 1 0 Eigenvalues --- 0.00086 0.00254 0.00376 0.00421 0.00624 Eigenvalues --- 0.00803 0.00992 0.01318 0.01381 0.01605 Eigenvalues --- 0.01733 0.01859 0.01920 0.02112 0.02120 Eigenvalues --- 0.02180 0.02186 0.02194 0.02220 0.02228 Eigenvalues --- 0.02231 0.02241 0.02256 0.02261 0.02284 Eigenvalues --- 0.02295 0.02315 0.02320 0.02332 0.02415 Eigenvalues --- 0.02495 0.02524 0.02538 0.03215 0.03944 Eigenvalues --- 0.04310 0.04946 0.04951 0.05210 0.05551 Eigenvalues --- 0.05669 0.05751 0.06018 0.06282 0.06448 Eigenvalues --- 0.07553 0.08032 0.08357 0.09315 0.12779 Eigenvalues --- 0.14979 0.15478 0.15630 0.15976 0.15988 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16011 Eigenvalues --- 0.16025 0.16059 0.16078 0.16740 0.17054 Eigenvalues --- 0.17867 0.19340 0.20047 0.21918 0.22179 Eigenvalues --- 0.22606 0.22830 0.23062 0.23863 0.24019 Eigenvalues --- 0.24445 0.24571 0.24755 0.24980 0.25073 Eigenvalues --- 0.25205 0.25648 0.25922 0.26926 0.27656 Eigenvalues --- 0.28081 0.29354 0.29657 0.30162 0.31873 Eigenvalues --- 0.32697 0.33456 0.33836 0.34582 0.34976 Eigenvalues --- 0.34984 0.35048 0.35268 0.35394 0.35841 Eigenvalues --- 0.35933 0.35940 0.35978 0.36024 0.36076 Eigenvalues --- 0.36161 0.36312 0.36391 0.36501 0.36888 Eigenvalues --- 0.37994 0.41597 0.41917 0.42239 0.42921 Eigenvalues --- 0.43513 0.44982 0.45344 0.46242 0.46673 Eigenvalues --- 0.47193 0.47358 0.47987 0.48107 0.48282 Eigenvalues --- 0.48523 0.49859 0.50748 0.51331 0.52477 Eigenvalues --- 0.53649 0.53767 0.55610 0.57449 0.60791 Eigenvalues --- 0.65090 0.66251 1.28539 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-3.10950368D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.56014925D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003740 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29424 0.00000 0.00000 -0.00000 -0.00000 3.29424 R2 3.23197 0.00000 0.00000 0.00000 0.00000 3.23197 R3 2.55482 0.00000 0.00000 0.00000 0.00000 2.55482 R4 2.53272 -0.00000 0.00000 -0.00000 -0.00000 2.53272 R5 2.65782 0.00000 0.00000 0.00000 0.00000 2.65782 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55153 0.00000 0.00000 0.00000 0.00000 2.55153 R8 2.73095 -0.00000 0.00000 -0.00000 -0.00000 2.73095 R9 2.53005 0.00000 0.00000 0.00000 0.00000 2.53005 R10 2.44772 0.00000 0.00000 0.00000 0.00000 2.44772 R11 2.59991 0.00000 0.00000 -0.00000 -0.00000 2.59991 R12 2.49500 0.00000 0.00000 0.00000 0.00000 2.49500 R13 2.49655 -0.00000 0.00000 0.00000 0.00000 2.49655 R14 2.55514 -0.00000 0.00000 -0.00000 -0.00000 2.55513 R15 2.19128 0.00000 0.00000 0.00000 0.00000 2.19128 R16 2.93565 -0.00000 0.00000 -0.00000 -0.00000 2.93565 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88452 0.00000 0.00000 0.00000 0.00000 2.88452 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83490 0.00000 0.00000 0.00000 0.00000 2.83490 R21 2.06058 0.00000 0.00000 0.00000 0.00000 2.06058 R22 2.05696 0.00000 0.00000 0.00000 0.00000 2.05696 R23 2.05125 -0.00000 0.00000 0.00000 0.00000 2.05125 R24 2.62683 0.00000 0.00000 0.00000 0.00000 2.62683 R25 2.63089 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05731 -0.00000 0.00000 -0.00000 -0.00000 2.05731 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 0.00000 -0.00000 -0.00000 2.60848 R30 2.62327 -0.00000 0.00000 -0.00000 -0.00000 2.62327 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58624 -0.00000 0.00000 -0.00000 -0.00000 2.58624 R33 2.77128 0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61400 0.00000 0.00000 0.00000 0.00000 2.61400 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 -0.00000 0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 -0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64394 0.00000 0.00000 -0.00000 -0.00000 2.64394 R41 2.64322 0.00000 0.00000 0.00000 0.00000 2.64322 R42 2.03536 -0.00000 0.00000 -0.00000 -0.00000 2.03536 R43 2.60995 -0.00000 0.00000 -0.00000 -0.00000 2.60995 R44 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R45 2.61162 -0.00000 0.00000 -0.00000 -0.00000 2.61162 R46 2.04012 -0.00000 0.00000 0.00000 0.00000 2.04012 R47 2.64376 0.00000 0.00000 0.00000 0.00000 2.64376 R48 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64143 -0.00000 0.00000 -0.00000 -0.00000 2.64143 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69603 -0.00000 0.00000 -0.00000 -0.00000 2.69603 A1 1.56030 -0.00000 0.00000 -0.00000 -0.00000 1.56030 A2 1.86446 -0.00000 0.00000 -0.00000 -0.00000 1.86446 A3 2.09305 -0.00000 0.00000 0.00000 0.00000 2.09305 A4 1.91283 -0.00000 0.00000 0.00000 0.00000 1.91283 A5 2.26839 0.00000 0.00000 0.00000 0.00000 2.26839 A6 1.95332 -0.00000 0.00000 -0.00000 -0.00000 1.95332 A7 1.79044 -0.00000 0.00000 -0.00000 -0.00000 1.79044 A8 1.79170 -0.00000 0.00000 -0.00000 -0.00000 1.79170 A9 1.87202 -0.00000 0.00000 0.00000 0.00000 1.87202 A10 1.89700 0.00000 0.00000 0.00000 0.00000 1.89700 A11 1.92941 0.00000 0.00000 -0.00000 -0.00000 1.92941 A12 1.92145 -0.00000 0.00000 -0.00000 -0.00000 1.92145 A13 1.91215 0.00000 0.00000 -0.00000 -0.00000 1.91214 A14 1.93090 0.00000 0.00000 0.00000 0.00000 1.93090 A15 1.93901 -0.00000 0.00000 0.00000 0.00000 1.93901 A16 1.94823 -0.00000 0.00000 -0.00000 -0.00000 1.94823 A17 1.85396 0.00000 0.00000 -0.00000 -0.00000 1.85396 A18 1.92368 0.00000 0.00000 -0.00000 -0.00000 1.92368 A19 1.91271 0.00000 0.00000 0.00000 0.00000 1.91271 A20 1.88398 -0.00000 0.00000 -0.00000 -0.00000 1.88398 A21 1.92838 0.00000 0.00000 0.00000 0.00000 1.92838 A22 1.90165 -0.00000 0.00000 0.00000 0.00000 1.90165 A23 1.88102 -0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89118 -0.00000 0.00000 -0.00000 -0.00000 1.89118 A25 1.95426 -0.00000 0.00000 -0.00000 -0.00000 1.95426 A26 1.90677 0.00000 0.00000 0.00000 0.00000 1.90677 A27 2.13823 0.00000 0.00000 0.00000 0.00000 2.13823 A28 2.11114 -0.00000 0.00000 -0.00000 -0.00000 2.11114 A29 2.03381 -0.00000 0.00000 -0.00000 -0.00000 2.03381 A30 1.91715 0.00000 0.00000 -0.00000 -0.00000 1.91715 A31 1.93000 -0.00000 0.00000 -0.00000 -0.00000 1.93000 A32 1.92166 -0.00000 0.00000 -0.00000 -0.00000 1.92166 A33 1.90157 0.00000 0.00000 -0.00000 -0.00000 1.90157 A34 1.89802 0.00000 0.00000 0.00000 0.00000 1.89802 A35 1.89490 0.00000 0.00000 0.00000 0.00000 1.89490 A36 1.98687 0.00000 0.00000 0.00000 0.00000 1.98687 A37 2.11705 -0.00000 0.00000 -0.00000 -0.00000 2.11705 A38 2.17925 0.00000 0.00000 0.00000 0.00000 2.17925 A39 2.07531 0.00000 0.00000 -0.00000 -0.00000 2.07531 A40 2.04814 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2.10744 A59 2.25153 -0.00000 0.00000 -0.00000 -0.00000 2.25153 A60 2.06725 -0.00000 0.00000 -0.00000 -0.00000 2.06725 A61 2.08313 0.00000 0.00000 0.00000 0.00000 2.08313 A62 2.13281 0.00000 0.00000 -0.00000 -0.00000 2.13281 A63 2.12401 -0.00000 0.00000 -0.00000 -0.00000 2.12401 A64 2.08449 0.00000 0.00000 -0.00000 -0.00000 2.08449 A65 2.07468 0.00000 0.00000 0.00000 0.00000 2.07468 A66 2.00367 0.00000 0.00000 0.00000 0.00000 2.00367 A67 2.12316 -0.00000 0.00000 -0.00000 -0.00000 2.12316 A68 2.15634 -0.00000 0.00000 0.00000 0.00000 2.15634 A69 2.10856 -0.00000 0.00000 -0.00000 -0.00000 2.10856 A70 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A71 2.07490 0.00000 0.00000 0.00000 0.00000 2.07490 A72 2.10904 -0.00000 0.00000 -0.00000 -0.00000 2.10904 A73 2.07365 0.00000 0.00000 -0.00000 -0.00000 2.07365 A74 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A75 2.09042 -0.00000 0.00000 -0.00000 -0.00000 2.09042 A76 2.09975 -0.00000 0.00000 0.00000 0.00000 2.09975 A77 2.09302 0.00000 0.00000 0.00000 0.00000 2.09302 A78 2.08988 0.00000 0.00000 -0.00000 -0.00000 2.08988 A79 2.10073 -0.00000 0.00000 -0.00000 -0.00000 2.10073 A80 2.09257 0.00000 0.00000 0.00000 0.00000 2.09257 A81 2.09378 0.00000 0.00000 0.00000 0.00000 2.09378 A82 2.09418 -0.00000 0.00000 -0.00000 -0.00000 2.09418 A83 2.09522 -0.00000 0.00000 -0.00000 -0.00000 2.09522 A84 3.14185 0.00000 0.00000 0.00000 0.00000 3.14185 A85 3.14202 -0.00000 0.00000 -0.00000 -0.00000 3.14202 D1 0.00567 0.00000 0.00000 -0.00000 -0.00000 0.00567 D2 -3.13056 0.00000 0.00000 -0.00000 -0.00000 -3.13056 D3 -0.00498 0.00000 0.00000 0.00000 0.00000 -0.00498 D4 3.13799 -0.00000 0.00000 -0.00000 -0.00000 3.13798 D5 -2.88984 0.00000 0.00000 -0.00000 -0.00000 -2.88984 D6 -0.81287 -0.00000 0.00000 -0.00000 -0.00000 -0.81287 D7 1.30954 0.00000 0.00000 0.00000 0.00000 1.30954 D8 3.02678 0.00000 0.00000 0.00000 0.00000 3.02678 D9 0.01445 -0.00000 0.00000 -0.00000 -0.00000 0.01445 D10 -1.01135 0.00000 0.00000 0.00000 0.00000 -1.01135 D11 1.06445 0.00000 0.00000 0.00000 0.00000 1.06446 D12 3.13155 0.00000 0.00000 0.00000 0.00000 3.13156 D13 1.97111 0.00000 0.00000 0.00001 0.00001 1.97112 D14 -2.23627 0.00000 0.00000 0.00001 0.00001 -2.23626 D15 -0.16917 0.00000 0.00000 0.00001 0.00001 -0.16916 D16 -0.02081 -0.00000 0.00000 -0.00000 -0.00000 -0.02081 D17 3.12728 0.00000 0.00000 0.00000 0.00000 3.12728 D18 -3.01611 -0.00000 0.00000 -0.00000 -0.00000 -3.01611 D19 0.13199 -0.00000 0.00000 -0.00000 -0.00000 0.13198 D20 -0.00464 -0.00000 0.00000 -0.00000 -0.00000 -0.00464 D21 3.13137 -0.00000 0.00000 -0.00000 -0.00000 3.13137 D22 0.00066 0.00000 0.00000 0.00000 0.00000 0.00066 D23 -3.13923 0.00000 0.00000 0.00000 0.00000 -3.13923 D24 -0.00383 0.00000 0.00000 0.00000 0.00000 -0.00383 D25 3.13249 -0.00000 0.00000 -0.00000 -0.00000 3.13249 D26 0.01705 0.00000 0.00000 0.00000 0.00000 0.01705 D27 -3.13139 0.00000 0.00000 0.00000 0.00000 -3.13139 D28 -0.00810 -0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D30 -0.92557 0.00000 0.00000 0.00001 0.00001 -0.92556 D31 1.22931 0.00000 0.00000 0.00001 0.00001 1.22932 D32 -3.00450 0.00000 0.00000 0.00001 0.00001 -3.00449 D33 -2.98671 0.00000 0.00000 0.00001 0.00001 -2.98670 D34 -0.83184 0.00000 0.00000 0.00001 0.00001 -0.83183 D35 1.21754 0.00000 0.00000 0.00001 0.00001 1.21755 D36 1.16930 0.00000 0.00000 0.00001 0.00001 1.16930 D37 -2.95902 0.00000 0.00000 0.00001 0.00001 -2.95901 D38 -0.90963 0.00000 0.00000 0.00001 0.00001 -0.90963 D39 1.28794 0.00000 0.00000 0.00000 0.00000 1.28794 D40 -0.79421 0.00000 0.00000 0.00000 0.00000 -0.79421 D41 -2.89837 0.00000 0.00000 0.00000 0.00000 -2.89837 D42 -2.94956 -0.00000 0.00000 0.00000 0.00000 -2.94956 D43 1.25147 -0.00000 0.00000 0.00000 0.00000 1.25147 D44 -0.85269 -0.00000 0.00000 0.00000 0.00000 -0.85268 D45 -0.83356 -0.00000 0.00000 0.00000 0.00000 -0.83356 D46 -2.91571 -0.00000 0.00000 0.00000 0.00000 -2.91571 D47 1.26332 0.00000 0.00000 0.00000 0.00000 1.26332 D48 -3.04011 -0.00000 0.00000 0.00000 0.00000 -3.04010 D49 0.10113 -0.00000 0.00000 0.00001 0.00001 0.10113 D50 1.18366 0.00000 0.00000 0.00001 0.00001 1.18366 D51 -1.95829 0.00000 0.00000 0.00001 0.00001 -1.95828 D52 -0.93784 0.00000 0.00000 0.00001 0.00001 -0.93783 D53 2.20340 0.00000 0.00000 0.00001 0.00001 2.20340 D54 1.12642 -0.00000 0.00000 0.00000 0.00000 1.12642 D55 -0.97300 -0.00000 0.00000 0.00000 0.00000 -0.97300 D56 -3.06702 -0.00000 0.00000 0.00000 0.00000 -3.06702 D57 -1.04244 0.00000 0.00000 0.00000 0.00000 -1.04244 D58 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D59 1.04731 0.00000 0.00000 0.00000 0.00000 1.04731 D60 -3.11340 -0.00000 0.00000 0.00000 0.00000 -3.11340 D61 1.07037 0.00000 0.00000 0.00000 0.00000 1.07037 D62 -1.02365 0.00000 0.00000 0.00000 0.00000 -1.02365 D63 1.84469 0.00000 0.00000 0.00002 0.00002 1.84471 D64 -1.29093 0.00000 0.00000 0.00002 0.00002 -1.29091 D65 -2.27496 0.00000 0.00000 0.00002 0.00002 -2.27494 D66 0.87261 0.00000 0.00000 0.00002 0.00002 0.87263 D67 -0.18651 0.00000 0.00000 0.00002 0.00002 -0.18648 D68 2.96106 0.00000 0.00000 0.00002 0.00002 2.96109 D69 0.00560 0.00000 0.00000 0.00000 0.00000 0.00560 D70 3.13871 -0.00000 0.00000 -0.00000 -0.00000 3.13871 D71 -3.13566 0.00000 0.00000 -0.00000 -0.00000 -3.13566 D72 -0.00254 -0.00000 0.00000 -0.00000 -0.00000 -0.00254 D73 -3.14049 0.00000 0.00000 -0.00000 -0.00000 -3.14049 D74 0.00758 0.00000 0.00000 -0.00000 -0.00000 0.00758 D75 0.00077 0.00000 0.00000 0.00000 0.00000 0.00077 D76 -3.13435 0.00000 0.00000 0.00000 0.00000 -3.13435 D77 3.13575 -0.00000 0.00000 0.00000 0.00000 3.13575 D78 -0.00302 -0.00000 0.00000 0.00000 0.00000 -0.00302 D79 0.00251 0.00000 0.00000 0.00000 0.00000 0.00251 D80 -3.13626 0.00000 0.00000 0.00000 0.00000 -3.13626 D81 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D82 -3.14061 0.00000 0.00000 0.00000 0.00000 -3.14061 D83 3.13586 0.00000 0.00000 0.00000 0.00000 3.13587 D84 -0.00562 -0.00000 0.00000 0.00000 0.00000 -0.00562 D85 0.00360 -0.00000 0.00000 -0.00000 -0.00000 0.00360 D86 -3.13951 0.00000 0.00000 0.00000 0.00000 -3.13951 D87 -3.13985 -0.00000 0.00000 -0.00000 -0.00000 -3.13985 D88 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D89 -3.07087 -0.00000 0.00000 0.00002 0.00002 -3.07085 D90 0.07042 0.00000 0.00000 0.00002 0.00002 0.07044 D91 0.07265 0.00000 0.00000 0.00002 0.00002 0.07267 D92 -3.06925 0.00000 0.00000 0.00002 0.00002 -3.06922 D93 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D94 -0.00070 -0.00000 0.00000 0.00000 0.00000 -0.00070 D95 -0.00256 -0.00000 0.00000 -0.00000 -0.00000 -0.00256 D96 3.13805 -0.00000 0.00000 0.00000 0.00000 3.13805 D97 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D98 -0.00092 -0.00000 0.00000 -0.00000 -0.00000 -0.00092 D99 -0.00202 -0.00000 0.00000 -0.00000 -0.00000 -0.00202 D100 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 D101 -3.13963 0.00000 0.00000 0.00000 0.00000 -3.13962 D102 0.00729 0.00000 0.00000 0.00000 0.00000 0.00729 D103 0.00227 0.00000 0.00000 0.00000 0.00000 0.00227 D104 -3.13400 -0.00000 0.00000 0.00000 0.00000 -3.13400 D105 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 D106 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D107 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D108 -3.14141 0.00000 0.00000 -0.00000 -0.00000 -3.14141 D109 -0.00169 -0.00000 0.00000 -0.00000 -0.00000 -0.00169 D110 -3.14041 -0.00000 0.00000 -0.00000 -0.00000 -3.14041 D111 3.13466 0.00000 0.00000 -0.00000 -0.00000 3.13466 D112 -0.00406 0.00000 0.00000 -0.00000 -0.00000 -0.00406 D113 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D114 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14099 D115 3.13998 -0.00000 0.00000 -0.00000 -0.00000 3.13998 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13897 0.00000 0.00000 -0.00000 -0.00000 3.13897 D120 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D121 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000204 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.019575D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746892 -1.564168 2.599602 2 9 0 -3.557585 -0.955774 1.729748 3 9 0 -6.923204 -0.957220 -1.512955 4 8 0 -0.782838 0.323450 -1.210072 5 7 0 -2.190875 1.985918 0.815858 6 7 0 1.565303 -1.041183 0.233485 7 7 0 -1.983095 2.729333 -0.291947 8 7 0 -3.806787 3.454494 0.811422 9 7 0 8.667509 0.760291 -1.745524 10 6 0 -1.504052 -0.181401 -0.113213 11 6 0 -0.862960 -1.542782 0.272722 12 6 0 -1.381198 0.814030 1.059939 13 6 0 -2.968624 -0.393995 -0.487099 14 6 0 -0.774583 -2.470522 -0.935670 15 6 0 0.493550 -1.360742 0.886912 16 6 0 -3.929621 -0.773380 0.442854 17 6 0 -3.407218 -0.212924 -1.795949 18 6 0 2.658492 -0.932447 1.061725 19 6 0 -5.260534 -0.969369 0.133618 20 6 0 -4.733934 -0.399065 -2.159544 21 6 0 -3.286675 2.421460 1.449917 22 6 0 2.399187 -1.179588 2.382593 23 6 0 -5.637094 -0.774500 -1.183070 24 6 0 3.955947 -0.572927 0.480376 25 6 0 -2.977197 3.597034 -0.246732 26 6 0 5.120942 -0.527852 1.253859 27 6 0 4.037512 -0.266474 -0.881932 28 6 0 6.333090 -0.184631 0.687814 29 6 0 5.244953 0.077366 -1.459696 30 6 0 6.401447 0.120459 -0.675819 31 6 0 7.651531 0.473607 -1.265720 32 1 0 -1.516177 -1.984545 1.025813 33 1 0 -0.338925 1.115944 1.145618 34 1 0 -1.705523 0.376923 1.999093 35 1 0 -0.101744 -2.047510 -1.677227 36 1 0 -1.756324 -2.606991 -1.385997 37 1 0 -0.393801 -3.444160 -0.632760 38 1 0 -1.027177 1.259481 -1.300533 39 1 0 -2.679518 0.075242 -2.539586 40 1 0 -5.971725 -1.259345 0.891324 41 1 0 -5.066868 -0.257726 -3.176745 42 1 0 -3.654038 1.967753 2.355107 43 1 0 3.073911 -1.158389 3.220856 44 1 0 -3.099259 4.356400 -1.000742 45 1 0 5.085784 -0.767084 2.307080 46 1 0 3.137966 -0.301383 -1.477837 47 1 0 7.227705 -0.153468 1.292433 48 1 0 5.299028 0.313175 -2.512616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433430 0.000000 3 F 8.724213 4.673598 0.000000 4 O 4.518494 4.240068 6.279805 0.000000 5 N 4.941187 3.369962 6.039898 2.975023 0.000000 6 N 2.557699 5.337610 8.666710 3.075686 4.859153 7 N 5.852182 4.488461 6.283805 2.841099 1.350211 8 N 7.008606 4.511751 5.880307 4.799390 2.183554 9 N 9.328420 12.824793 15.686755 9.475579 11.223518 10 C 3.786576 2.865861 5.650521 1.406457 2.456048 11 C 2.829567 3.119055 6.344926 2.384936 3.809209 12 C 3.543326 2.884009 6.361677 2.398260 1.445155 13 C 4.970119 2.361542 4.124113 2.411447 2.822513 14 C 3.954050 4.140533 6.358371 2.807427 4.993355 15 C 1.743236 4.157651 7.805795 2.977081 4.290841 16 C 5.210248 1.351953 3.580576 3.719872 3.282696 17 C 6.197044 3.606241 3.605027 2.741956 3.624353 18 C 2.533447 6.251912 9.921617 4.310578 5.665127 19 C 6.521045 2.334063 2.340048 4.850428 4.315319 20 C 7.351624 4.101258 2.350004 4.127310 4.583483 21 C 5.785903 3.399619 5.780867 4.212646 1.338845 22 C 1.710285 5.996618 10.106024 5.029080 5.791697 23 C 7.462403 3.583536 1.340257 4.976950 4.846860 24 C 3.971362 7.626314 11.066932 5.110498 6.666608 25 C 6.971977 4.997138 6.157558 4.057042 2.084010 26 C 4.692259 8.702092 12.365317 6.453703 7.744259 27 C 4.963192 8.061110 11.000574 4.867387 6.837292 28 C 6.063305 9.975256 13.459926 7.382178 8.796912 29 C 6.277348 9.419374 12.212177 6.037974 8.007013 30 C 6.748359 10.301813 13.394347 7.206981 8.918130 31 C 8.171125 11.690177 14.646887 8.435889 10.173151 32 H 2.788370 2.391911 6.061080 3.296030 4.032850 33 H 3.236676 3.872078 7.397212 2.524754 2.072514 34 H 3.184774 2.297556 6.429511 3.339603 2.055353 35 H 4.386920 4.974153 6.909995 2.510692 5.181552 36 H 4.820639 3.959662 5.425359 3.092913 5.111929 37 H 3.909439 4.667229 7.042210 3.831386 5.900315 38 H 5.131410 4.526910 6.302541 0.971617 2.522105 39 H 6.390555 4.478974 4.486515 2.329509 3.892102 40 H 6.939088 2.573555 2.603296 5.817702 4.983197 41 H 8.298963 5.180626 2.589107 4.749577 5.407971 42 H 5.648223 2.991219 5.848489 4.863951 2.123785 43 H 2.442464 6.800087 11.063080 6.058339 6.587006 44 H 7.925180 5.990395 6.566542 4.655568 3.121599 45 H 4.421188 8.664684 12.603358 6.928228 7.921650 46 H 4.892583 7.453001 10.082584 3.979299 6.236131 47 H 6.760156 10.823928 14.448683 8.405877 9.670251 48 H 7.097967 9.901892 12.328673 6.219792 8.365133 6 7 8 9 10 6 N 0.000000 7 N 5.204229 0.000000 8 N 7.028832 2.251474 0.000000 9 N 7.589672 10.928192 13.015559 0.000000 10 C 3.206300 2.955300 4.401963 10.344654 0.000000 11 C 2.479839 4.452473 5.824868 10.010360 1.553481 12 C 3.578647 2.420384 3.594063 10.433122 1.543458 13 C 4.636225 3.280934 4.147233 11.760765 1.526420 14 C 2.980772 5.377115 6.881309 10.012349 2.539416 15 C 1.295276 4.924651 6.456400 8.845457 2.526165 16 C 5.505429 4.074051 4.245686 12.877455 2.557936 17 C 5.434204 3.598197 4.517521 12.113989 2.540598 18 C 1.375815 6.065096 7.817144 6.845020 4.389911 19 C 6.826945 4.960152 4.705674 14.160272 3.846164 20 C 6.768994 4.565293 4.953399 13.457867 3.829750 21 C 6.083691 2.197316 1.321118 12.484905 3.520796 22 C 2.309370 6.452691 7.903000 7.752183 4.739272 23 C 7.345221 5.140297 5.021197 14.397695 4.310267 24 C 2.448550 6.839125 8.751558 5.378747 5.506108 25 C 6.509837 1.320299 1.352119 12.078604 4.057654 26 C 3.734600 7.966562 9.785662 4.820140 6.773437 27 C 2.820664 6.750604 8.845681 4.820468 5.595274 28 C 4.865377 8.866231 10.773839 3.501932 7.877972 29 C 4.202123 7.787249 9.924564 3.501710 6.886875 30 C 5.056138 8.789433 10.841389 2.586251 7.931239 31 C 6.448595 9.942965 12.020535 1.159574 9.251054 32 H 3.318620 4.916823 5.905592 10.905132 2.132805 33 H 3.018488 2.715311 4.196018 9.465784 2.150646 34 H 3.978278 3.295412 3.911179 11.034896 2.194118 35 H 2.728105 5.317585 7.084685 9.208051 2.809799 36 H 4.013437 5.452038 6.765697 10.960116 2.750838 37 H 3.219125 6.383887 7.831064 10.051020 3.485424 38 H 3.790411 2.022743 4.123671 9.717724 1.926986 39 H 5.191804 3.546982 4.890739 11.395387 2.708296 40 H 7.568827 5.763579 5.187834 15.011298 4.704377 41 H 7.498611 5.172449 5.592303 13.846222 4.699438 42 H 6.387213 3.221637 2.148650 13.041996 3.915853 43 H 3.348734 7.281996 8.627170 7.722344 5.747022 44 H 7.239845 2.096559 2.144286 12.326538 4.891220 45 H 4.094962 8.303549 9.956734 5.620073 7.044628 46 H 2.439097 6.067689 8.220518 5.636901 4.839930 47 H 5.828568 9.780575 11.619328 3.483845 8.844218 48 H 4.828670 7.987397 10.189847 3.483534 7.230742 11 12 13 14 15 11 C 0.000000 12 C 2.538276 0.000000 13 C 2.516120 2.524395 0.000000 14 C 1.526016 3.890851 3.054013 0.000000 15 C 1.500162 2.876500 3.848266 2.482253 0.000000 16 C 3.166281 3.065147 1.390058 3.838604 4.484041 17 C 3.538527 3.649039 1.392207 3.573177 4.871470 18 C 3.660007 4.401054 5.861161 4.259257 2.213813 19 C 4.436982 4.368962 2.443194 4.849803 5.816365 20 C 4.712584 4.803905 2.431752 4.633061 6.126361 21 C 4.793265 2.523243 3.432196 5.994424 5.376999 22 C 3.901931 4.473840 6.137237 4.769717 2.429266 23 C 5.049946 5.066278 2.783863 5.155745 6.497177 24 C 4.919919 5.544788 6.994120 5.289988 3.574090 25 C 5.581894 3.464060 3.998270 6.491640 6.157173 26 C 6.148153 6.641994 8.275864 6.582190 4.716048 27 C 5.193920 5.856686 7.018411 5.293107 4.109245 28 C 7.334849 7.787557 9.377960 7.640682 5.960126 29 C 6.552309 7.127210 8.284381 6.557527 5.490953 30 C 7.512503 8.003966 9.386080 7.633880 6.288031 31 C 8.884210 9.333530 10.683944 8.931754 7.696451 32 H 1.090410 2.802037 2.632177 2.152569 2.108892 33 H 2.846995 1.088497 3.443980 4.169448 2.625627 34 H 2.715793 1.085477 2.893249 4.193737 3.015352 35 H 2.153254 4.161429 3.517032 1.086995 2.720448 36 H 2.163791 4.222168 2.678626 1.088683 3.432373 37 H 2.157602 4.687469 3.994300 1.088449 2.727164 38 H 3.217883 2.428082 2.676728 3.756308 3.736722 39 H 3.718462 3.897181 2.125198 3.561213 4.885826 40 H 5.153881 5.039866 3.415772 5.640491 6.466071 41 H 5.587758 5.716845 3.414000 5.323776 6.974826 42 H 4.944724 2.859079 3.758428 6.230470 5.516970 43 H 4.933376 5.329915 7.130600 5.814577 3.485183 44 H 6.436077 4.443706 4.779869 7.212158 7.011221 45 H 6.334656 6.773267 8.533470 6.910936 4.843338 46 H 4.540147 5.301632 6.187130 4.506346 3.702326 47 H 8.272174 8.666217 10.353246 8.623793 6.853525 48 H 7.012330 7.592063 8.541479 6.864727 6.119755 16 17 18 19 20 16 C 0.000000 17 C 2.366274 0.000000 18 C 6.619028 6.743652 0.000000 19 C 1.380350 2.780327 7.973312 0.000000 20 C 2.749455 1.388173 8.081400 2.420981 0.000000 21 C 3.410946 4.182123 6.836987 4.138415 4.803969 22 C 6.631848 7.218656 1.368580 7.985826 8.492446 23 C 2.357773 2.379777 8.595394 1.383271 1.382083 24 C 7.888205 7.715404 1.466497 9.231519 9.083691 25 C 4.525833 4.135309 7.347737 5.119603 4.765898 26 C 9.090143 9.062561 2.502853 10.451073 10.430076 27 C 8.092417 7.500820 2.474473 9.379715 8.864995 28 C 10.282503 10.052039 3.768516 11.633360 11.429455 29 C 9.408309 8.663568 3.750609 10.677058 10.014737 30 C 10.429830 9.878044 4.258801 11.740729 11.245802 31 C 11.772735 11.092718 5.685457 13.067584 12.448302 32 H 2.762513 3.831060 4.305352 3.980805 4.797312 33 H 4.117829 4.453440 3.631453 5.440120 5.703985 34 H 2.948167 4.200718 4.651637 4.234454 5.202662 35 H 4.557499 3.782321 4.045259 5.572671 4.940362 36 H 3.380835 2.936847 5.318462 4.155782 3.786750 37 H 4.559828 4.568870 4.300752 5.513349 5.517284 38 H 3.949190 2.842184 4.895811 4.994584 4.150749 39 H 3.343331 1.079621 6.517608 3.859906 2.142434 40 H 2.146503 3.859162 8.638086 1.078886 3.402940 41 H 3.828933 2.159408 8.837480 3.391526 1.079593 42 H 3.353575 4.695481 7.066259 4.017776 5.210574 43 H 7.544202 8.250289 2.210310 8.889867 9.512503 44 H 5.393340 4.648217 8.085627 5.858472 5.160372 45 H 9.206135 9.448440 2.733131 10.574079 10.794120 46 H 7.339116 6.553507 2.660359 8.577750 7.901967 47 H 11.206784 11.074440 4.640878 12.568399 12.452199 48 H 9.751070 8.751520 4.615183 10.961379 10.064406 21 22 23 24 25 21 C 0.000000 22 C 6.794590 0.000000 23 C 4.761433 8.801129 0.000000 24 C 7.896958 2.531792 9.738282 0.000000 25 C 2.087192 7.657348 5.202124 8.123162 0.000000 26 C 8.912065 3.017739 11.033350 1.399114 9.211206 27 C 8.142863 3.764972 9.692615 1.398731 8.033450 28 C 9.995619 4.397477 12.129859 2.417563 10.092364 29 C 9.313931 4.943836 10.918845 2.418325 9.025691 30 C 10.181997 5.202124 12.082414 2.792497 10.011476 31 C 11.437358 6.605328 13.347366 4.219173 11.124927 32 H 4.767327 4.221242 4.829631 5.677527 5.908298 33 H 3.238240 3.781115 6.088281 4.662699 3.880068 34 H 2.642303 4.406636 5.187407 5.938094 4.126742 35 H 6.316209 4.846657 5.701302 4.826438 6.494261 36 H 5.972411 5.788611 4.296462 6.344352 6.424826 37 H 6.863800 4.692699 5.909488 5.329480 7.510084 38 H 3.744395 5.590568 5.040061 5.600079 3.221371 39 H 4.667923 7.183014 3.362953 7.319132 4.212934 40 H 4.590189 8.503083 2.156423 9.959856 5.817799 41 H 5.634991 9.354039 2.137044 9.740897 5.273602 42 H 1.077114 6.822612 4.896035 8.239026 3.143603 43 H 7.510566 1.076283 9.768498 2.937854 8.441216 44 H 3.128074 8.504530 5.727127 8.733150 1.077063 45 H 8.999979 2.719130 11.276583 2.156635 9.517308 46 H 7.567142 4.027401 8.792748 2.139491 7.355848 47 H 10.826230 5.055290 13.115520 3.397025 10.980680 48 H 9.688180 5.882218 11.070208 3.398094 9.187702 26 27 28 29 30 26 C 0.000000 27 C 2.409096 0.000000 28 C 1.381126 2.782172 0.000000 29 C 2.782993 1.382010 2.421670 0.000000 30 C 2.404923 2.404244 1.399017 1.397783 0.000000 31 C 3.708784 3.708928 2.447011 2.446681 1.426677 32 H 6.798919 6.118392 8.060082 7.492805 8.367518 33 H 5.702976 5.017494 6.812993 6.248681 7.052747 34 H 6.926371 6.457299 8.164196 7.769304 8.540719 35 H 6.178760 4.575808 7.104282 5.757568 6.927799 36 H 7.654309 6.269022 8.695237 7.498606 8.630907 37 H 6.517405 5.458600 7.590752 6.699293 7.673575 38 H 6.893392 5.306114 7.759673 6.384540 7.541359 39 H 8.694890 6.926982 9.576573 7.997713 9.270361 40 H 11.122669 10.213474 12.353335 11.538109 12.548115 41 H 11.112816 9.389141 12.037409 10.459168 11.743931 42 H 9.189182 8.638873 10.351586 9.865005 10.663572 43 H 2.908090 4.307773 4.241079 5.305477 5.281290 44 H 9.823994 8.504033 10.603839 9.388645 10.407314 45 H 1.080621 3.394007 2.125334 3.863552 3.378814 46 H 3.383141 1.079585 3.861669 2.140835 3.386959 47 H 2.140117 3.862378 1.080218 3.399824 2.152151 48 H 3.863337 2.141622 3.399978 1.080356 2.150882 31 32 33 34 35 31 C 0.000000 32 H 9.764246 0.000000 33 H 8.371054 3.318631 0.000000 34 H 9.910742 2.561183 1.772614 0.000000 35 H 8.163249 3.051395 4.246428 4.686716 0.000000 36 H 9.900115 2.502386 4.719994 4.512777 1.770725 37 H 8.970892 2.478117 4.894914 4.821611 1.768288 38 H 8.714286 4.021780 2.545182 3.482325 3.454636 39 H 10.416909 4.278803 4.488002 4.651804 3.448863 40 H 13.901405 4.516183 6.118422 4.701596 6.455643 41 H 12.881946 5.766352 6.551583 6.204089 5.486742 42 H 11.964896 4.685950 3.630208 2.540511 6.708267 43 H 6.614180 5.154576 4.596374 5.166515 5.904789 44 H 11.433538 6.842563 4.767270 5.174722 7.103013 45 H 4.570259 6.834453 5.858520 6.893871 6.665181 46 H 4.584525 5.546381 4.580405 6.000710 3.685707 47 H 2.667770 8.937528 7.673777 8.976817 8.131857 48 H 2.667350 8.015424 6.768577 8.332065 5.953070 36 37 38 39 40 36 H 0.000000 37 H 1.767678 0.000000 38 H 3.935551 4.792841 0.000000 39 H 3.062259 4.609412 2.380736 0.000000 40 H 4.977142 6.181382 5.966345 4.938713 0.000000 41 H 4.436838 6.201837 4.705443 2.493247 4.286163 42 H 6.206888 6.988940 4.556945 5.337537 4.234205 43 H 6.830279 5.665697 6.565666 8.234469 9.341329 44 H 7.102163 8.264602 3.738222 4.568647 6.585405 45 H 7.989901 6.770173 7.381743 9.192366 11.158638 46 H 5.410946 4.802560 4.451534 5.925562 9.461347 47 H 9.690538 8.521876 8.767153 10.624958 13.251747 48 H 7.718460 7.075290 6.510416 7.982138 11.878110 41 42 43 44 45 41 H 0.000000 42 H 6.127825 0.000000 43 H 10.392919 7.469108 0.000000 44 H 5.467781 4.156337 9.292083 0.000000 45 H 11.550244 9.157845 2.244046 10.207189 0.000000 46 H 8.378992 8.122300 4.776638 7.799074 4.282110 47 H 13.082085 11.137377 4.688570 11.499728 2.448235 48 H 10.402826 10.324230 6.323713 9.442704 4.943875 46 47 48 46 H 0.000000 47 H 4.941886 0.000000 48 H 2.473588 4.291381 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900889 0.0620270 0.0603178 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3747611535 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3349452641 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125083.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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2293. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3157 633. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2293. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2372 715. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55927188 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 0.000000578 -0.000003292 -0.000002051 2 9 0.000000407 -0.000003357 -0.000000862 3 9 0.000000061 0.000000023 -0.000000550 4 8 -0.000000306 0.000001437 0.000000573 5 7 -0.000000748 -0.000001709 0.000002979 6 7 0.000000123 0.000000080 -0.000001262 7 7 -0.000000837 -0.000000268 0.000003934 8 7 -0.000001166 -0.000002341 0.000005009 9 7 -0.000000413 0.000004768 0.000000386 10 6 -0.000000004 -0.000000316 0.000000100 11 6 0.000000485 -0.000000620 -0.000001728 12 6 -0.000000123 -0.000001795 0.000001329 13 6 0.000000013 -0.000000200 -0.000000187 14 6 0.000000598 0.000001010 -0.000003095 15 6 0.000000524 -0.000000953 -0.000001857 16 6 0.000000342 -0.000001668 -0.000000567 17 6 -0.000000071 0.000001424 0.000000238 18 6 0.000000382 -0.000000679 -0.000001464 19 6 0.000000227 -0.000001713 -0.000000691 20 6 -0.000000069 0.000001533 -0.000000009 21 6 -0.000000324 -0.000002910 0.000003692 22 6 0.000000493 -0.000002448 -0.000001563 23 6 0.000000112 -0.000000069 -0.000000339 24 6 0.000000173 0.000000485 -0.000001022 25 6 -0.000000889 -0.000000389 0.000005266 26 6 0.000000277 -0.000000174 -0.000001019 27 6 -0.000000038 0.000002317 -0.000000620 28 6 0.000000066 0.000000894 -0.000000649 29 6 -0.000000172 0.000003424 -0.000000197 30 6 -0.000000116 0.000002726 -0.000000332 31 6 -0.000000265 0.000003908 0.000000046 32 1 0.000000661 -0.000001808 -0.000002394 33 1 -0.000000251 -0.000001643 0.000001667 34 1 0.000000022 -0.000003149 0.000000747 35 1 0.000000385 0.000002183 -0.000002578 36 1 0.000000602 0.000001327 -0.000003184 37 1 0.000000899 0.000000722 -0.000004431 38 1 -0.000000505 0.000001434 0.000001891 39 1 -0.000000269 0.000002632 0.000000482 40 1 0.000000421 -0.000002916 -0.000001004 41 1 -0.000000259 0.000002778 0.000000233 42 1 -0.000000408 -0.000004156 0.000003042 43 1 0.000000631 -0.000003398 -0.000001640 44 1 -0.000001378 0.000000456 0.000006191 45 1 0.000000401 -0.000001620 -0.000001326 46 1 -0.000000062 0.000002845 -0.000000539 47 1 0.000000133 0.000000352 -0.000000710 48 1 -0.000000342 0.000004833 0.000000065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006191 RMS 0.000001821 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 0.000000050 Search for a local minimum. Step number 26 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 26 DE= -4.09D-11 DEPred=-1.02D-11 R= 4.01D+00 Trust test= 4.01D+00 RLast= 8.17D-05 DXMaxT set to 1.26D-01 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00109 0.00217 0.00307 0.00424 0.00615 Eigenvalues --- 0.00813 0.00994 0.01334 0.01385 0.01605 Eigenvalues --- 0.01738 0.01859 0.01915 0.02112 0.02120 Eigenvalues --- 0.02180 0.02187 0.02195 0.02223 0.02228 Eigenvalues --- 0.02231 0.02241 0.02256 0.02261 0.02285 Eigenvalues --- 0.02294 0.02315 0.02319 0.02332 0.02438 Eigenvalues --- 0.02494 0.02532 0.02539 0.03229 0.03979 Eigenvalues --- 0.04359 0.04939 0.04965 0.05235 0.05555 Eigenvalues --- 0.05673 0.05754 0.06022 0.06324 0.06473 Eigenvalues --- 0.07509 0.07957 0.08377 0.09331 0.12787 Eigenvalues --- 0.14990 0.15522 0.15714 0.15976 0.15986 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16012 Eigenvalues --- 0.16026 0.16062 0.16072 0.16671 0.17051 Eigenvalues --- 0.17953 0.19329 0.20094 0.21869 0.22157 Eigenvalues --- 0.22726 0.22834 0.23064 0.23948 0.24001 Eigenvalues --- 0.24433 0.24546 0.24766 0.24976 0.25071 Eigenvalues --- 0.25205 0.25681 0.25931 0.27082 0.27837 Eigenvalues --- 0.28232 0.29360 0.29902 0.30133 0.32143 Eigenvalues --- 0.32797 0.33423 0.33790 0.34582 0.34974 Eigenvalues --- 0.34985 0.35051 0.35277 0.35390 0.35862 Eigenvalues --- 0.35934 0.35945 0.35979 0.36024 0.36076 Eigenvalues --- 0.36161 0.36304 0.36404 0.36518 0.36819 Eigenvalues --- 0.37810 0.41676 0.41877 0.42239 0.42923 Eigenvalues --- 0.43510 0.45043 0.45505 0.46284 0.46714 Eigenvalues --- 0.47141 0.47352 0.47977 0.48119 0.48270 Eigenvalues --- 0.48525 0.49904 0.50365 0.51323 0.52491 Eigenvalues --- 0.53577 0.53741 0.55627 0.57419 0.61185 Eigenvalues --- 0.65282 0.66134 1.28671 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-5.65318301D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.33101 0.66899 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002371 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29424 -0.00000 0.00000 -0.00000 0.00000 3.29424 R2 3.23197 0.00000 -0.00000 0.00000 -0.00000 3.23197 R3 2.55482 -0.00000 -0.00000 -0.00000 -0.00000 2.55482 R4 2.53272 0.00000 0.00000 -0.00000 0.00000 2.53272 R5 2.65782 0.00000 -0.00000 0.00000 0.00000 2.65782 R6 1.83609 0.00000 -0.00000 0.00000 0.00000 1.83609 R7 2.55153 -0.00000 -0.00000 -0.00000 -0.00000 2.55153 R8 2.73095 -0.00000 0.00000 -0.00000 0.00000 2.73095 R9 2.53005 -0.00000 -0.00000 -0.00000 -0.00000 2.53005 R10 2.44772 -0.00000 -0.00000 -0.00000 -0.00000 2.44772 R11 2.59991 -0.00000 0.00000 -0.00000 0.00000 2.59991 R12 2.49500 0.00000 -0.00000 0.00000 0.00000 2.49500 R13 2.49655 0.00000 -0.00000 0.00000 0.00000 2.49655 R14 2.55513 0.00000 0.00000 -0.00000 -0.00000 2.55513 R15 2.19128 -0.00000 -0.00000 0.00000 -0.00000 2.19128 R16 2.93565 0.00000 0.00000 -0.00000 0.00000 2.93565 R17 2.91671 -0.00000 -0.00000 0.00000 -0.00000 2.91671 R18 2.88452 -0.00000 -0.00000 0.00000 -0.00000 2.88452 R19 2.88375 0.00000 -0.00000 0.00000 0.00000 2.88375 R20 2.83490 -0.00000 -0.00000 0.00000 -0.00000 2.83490 R21 2.06058 -0.00000 -0.00000 0.00000 -0.00000 2.06058 R22 2.05696 -0.00000 -0.00000 0.00000 0.00000 2.05696 R23 2.05125 -0.00000 -0.00000 -0.00000 -0.00000 2.05125 R24 2.62683 -0.00000 -0.00000 0.00000 0.00000 2.62683 R25 2.63089 -0.00000 -0.00000 0.00000 -0.00000 2.63089 R26 2.05412 -0.00000 -0.00000 0.00000 -0.00000 2.05412 R27 2.05731 -0.00000 0.00000 -0.00000 -0.00000 2.05731 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 0.00000 0.00000 -0.00000 0.00000 2.60848 R30 2.62327 0.00000 0.00000 0.00000 0.00000 2.62327 R31 2.04019 0.00000 0.00000 -0.00000 0.00000 2.04019 R32 2.58624 0.00000 0.00000 0.00000 0.00000 2.58624 R33 2.77128 0.00000 -0.00000 0.00000 0.00000 2.77128 R34 2.61400 0.00000 -0.00000 0.00000 -0.00000 2.61400 R35 2.03880 0.00000 -0.00000 0.00000 0.00000 2.03880 R36 2.61176 0.00000 0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 0.00000 -0.00000 0.00000 0.00000 2.04013 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R41 2.64322 0.00000 -0.00000 0.00000 0.00000 2.64322 R42 2.03536 0.00000 0.00000 -0.00000 0.00000 2.03536 R43 2.60995 0.00000 0.00000 -0.00000 -0.00000 2.60995 R44 2.04208 0.00000 0.00000 -0.00000 0.00000 2.04208 R45 2.61162 -0.00000 0.00000 -0.00000 0.00000 2.61162 R46 2.04012 -0.00000 -0.00000 -0.00000 -0.00000 2.04012 R47 2.64376 0.00000 -0.00000 0.00000 0.00000 2.64376 R48 2.04132 0.00000 0.00000 -0.00000 0.00000 2.04132 R49 2.64143 -0.00000 0.00000 -0.00000 -0.00000 2.64143 R50 2.04158 0.00000 -0.00000 0.00000 0.00000 2.04158 R51 2.69603 0.00000 0.00000 -0.00000 -0.00000 2.69603 A1 1.56030 -0.00000 0.00000 -0.00000 -0.00000 1.56030 A2 1.86446 0.00000 0.00000 -0.00000 -0.00000 1.86446 A3 2.09305 -0.00000 -0.00000 0.00000 0.00000 2.09305 A4 1.91283 0.00000 -0.00000 0.00000 0.00000 1.91283 A5 2.26839 -0.00000 -0.00000 0.00000 0.00000 2.26839 A6 1.95332 0.00000 0.00000 -0.00000 0.00000 1.95332 A7 1.79044 -0.00000 0.00000 -0.00000 -0.00000 1.79044 A8 1.79170 -0.00000 0.00000 -0.00000 0.00000 1.79170 A9 1.87202 0.00000 -0.00000 -0.00000 -0.00000 1.87202 A10 1.89700 0.00000 -0.00000 0.00000 0.00000 1.89700 A11 1.92941 -0.00000 0.00000 0.00000 0.00000 1.92941 A12 1.92145 -0.00000 0.00000 -0.00000 0.00000 1.92145 A13 1.91214 0.00000 0.00000 0.00000 0.00000 1.91214 A14 1.93090 -0.00000 -0.00000 0.00000 -0.00000 1.93090 A15 1.93901 0.00000 -0.00000 0.00000 0.00000 1.93901 A16 1.94823 -0.00000 0.00000 -0.00000 0.00000 1.94823 A17 1.85396 -0.00000 0.00000 -0.00000 0.00000 1.85396 A18 1.92368 -0.00000 0.00000 0.00000 0.00000 1.92368 A19 1.91271 -0.00000 -0.00000 0.00000 -0.00000 1.91271 A20 1.88398 0.00000 0.00000 -0.00000 -0.00000 1.88398 A21 1.92838 -0.00000 -0.00000 0.00000 -0.00000 1.92838 A22 1.90165 0.00000 -0.00000 0.00000 0.00000 1.90165 A23 1.88102 0.00000 -0.00000 -0.00000 -0.00000 1.88102 A24 1.89118 0.00000 0.00000 0.00000 0.00000 1.89118 A25 1.95426 -0.00000 0.00000 -0.00000 -0.00000 1.95426 A26 1.90677 -0.00000 -0.00000 0.00000 -0.00000 1.90677 A27 2.13823 -0.00000 -0.00000 0.00000 -0.00000 2.13823 A28 2.11114 -0.00000 0.00000 -0.00000 -0.00000 2.11114 A29 2.03381 0.00000 0.00000 0.00000 0.00000 2.03381 A30 1.91715 0.00000 0.00000 -0.00000 0.00000 1.91715 A31 1.93000 0.00000 0.00000 -0.00000 -0.00000 1.93000 A32 1.92166 0.00000 0.00000 0.00000 0.00000 1.92166 A33 1.90157 -0.00000 0.00000 -0.00000 -0.00000 1.90157 A34 1.89802 -0.00000 -0.00000 0.00000 -0.00000 1.89802 A35 1.89490 -0.00000 -0.00000 0.00000 -0.00000 1.89490 A36 1.98687 0.00000 -0.00000 0.00000 -0.00000 1.98687 A37 2.11705 0.00000 0.00000 -0.00000 -0.00000 2.11705 A38 2.17925 -0.00000 -0.00000 0.00000 0.00000 2.17925 A39 2.07531 -0.00000 0.00000 0.00000 0.00000 2.07531 A40 2.04814 0.00000 -0.00000 0.00000 -0.00000 2.04814 A41 2.15970 0.00000 -0.00000 -0.00000 -0.00000 2.15970 A42 2.12927 -0.00000 -0.00000 0.00000 -0.00000 2.12927 A43 2.06000 -0.00000 0.00000 -0.00000 0.00000 2.06000 A44 2.09390 0.00000 -0.00000 0.00000 -0.00000 2.09390 A45 2.00005 -0.00000 -0.00000 0.00000 -0.00000 2.00005 A46 2.07569 -0.00000 0.00000 0.00000 0.00000 2.07569 A47 2.20744 0.00000 0.00000 -0.00000 -0.00000 2.20744 A48 2.04397 -0.00000 -0.00000 0.00000 0.00000 2.04397 A49 2.11345 0.00000 0.00000 -0.00000 -0.00000 2.11345 A50 2.12576 0.00000 0.00000 0.00000 0.00000 2.12576 A51 2.06680 -0.00000 0.00000 -0.00000 -0.00000 2.06680 A52 2.12230 0.00000 -0.00000 0.00000 0.00000 2.12230 A53 2.09408 -0.00000 0.00000 -0.00000 -0.00000 2.09408 A54 1.92593 0.00000 -0.00000 -0.00000 -0.00000 1.92593 A55 2.14137 0.00000 0.00000 0.00000 0.00000 2.14137 A56 2.21587 -0.00000 -0.00000 -0.00000 -0.00000 2.21587 A57 1.92422 -0.00000 0.00000 -0.00000 0.00000 1.92422 A58 2.10744 0.00000 -0.00000 0.00000 -0.00000 2.10744 A59 2.25153 0.00000 0.00000 -0.00000 0.00000 2.25153 A60 2.06725 0.00000 0.00000 -0.00000 0.00000 2.06725 A61 2.08313 -0.00000 -0.00000 0.00000 -0.00000 2.08313 A62 2.13281 -0.00000 0.00000 -0.00000 0.00000 2.13281 A63 2.12401 0.00000 0.00000 -0.00000 -0.00000 2.12401 A64 2.08449 -0.00000 0.00000 0.00000 0.00000 2.08449 A65 2.07468 -0.00000 -0.00000 0.00000 -0.00000 2.07468 A66 2.00367 -0.00000 -0.00000 0.00000 -0.00000 2.00367 A67 2.12316 0.00000 0.00000 -0.00000 -0.00000 2.12316 A68 2.15634 0.00000 -0.00000 0.00000 0.00000 2.15634 A69 2.10856 -0.00000 0.00000 -0.00000 0.00000 2.10856 A70 2.09971 0.00000 0.00000 0.00000 0.00000 2.09971 A71 2.07490 0.00000 -0.00000 -0.00000 -0.00000 2.07490 A72 2.10904 0.00000 0.00000 -0.00000 0.00000 2.10904 A73 2.07365 -0.00000 0.00000 0.00000 0.00000 2.07365 A74 2.10049 0.00000 -0.00000 0.00000 -0.00000 2.10049 A75 2.09042 0.00000 0.00000 -0.00000 0.00000 2.09042 A76 2.09975 -0.00000 -0.00000 -0.00000 -0.00000 2.09975 A77 2.09302 0.00000 -0.00000 0.00000 -0.00000 2.09302 A78 2.08988 0.00000 0.00000 0.00000 0.00000 2.08988 A79 2.10073 -0.00000 0.00000 -0.00000 -0.00000 2.10073 A80 2.09257 -0.00000 -0.00000 0.00000 0.00000 2.09257 A81 2.09378 -0.00000 -0.00000 0.00000 -0.00000 2.09378 A82 2.09418 0.00000 0.00000 -0.00000 0.00000 2.09418 A83 2.09522 0.00000 0.00000 -0.00000 0.00000 2.09522 A84 3.14185 -0.00000 -0.00000 0.00000 -0.00000 3.14185 A85 3.14202 0.00000 0.00000 -0.00000 0.00000 3.14202 D1 0.00567 0.00000 0.00000 0.00000 0.00000 0.00567 D2 -3.13056 0.00000 0.00000 0.00000 0.00000 -3.13056 D3 -0.00498 -0.00000 -0.00000 0.00000 -0.00000 -0.00498 D4 3.13798 0.00000 0.00000 0.00000 0.00000 3.13799 D5 -2.88984 0.00000 0.00000 -0.00000 -0.00000 -2.88984 D6 -0.81287 -0.00000 0.00000 -0.00000 -0.00000 -0.81287 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-0.00000 -3.14099 D115 3.13998 0.00000 0.00000 -0.00000 0.00000 3.13998 D116 -0.00103 0.00000 -0.00000 -0.00000 -0.00000 -0.00103 D117 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D118 -3.13993 0.00000 0.00000 -0.00000 0.00000 -3.13993 D119 3.13897 -0.00000 0.00000 0.00000 0.00000 3.13897 D120 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D121 0.00059 0.00000 -0.00000 -0.00000 -0.00000 0.00059 D122 3.14076 -0.00000 -0.00000 0.00000 -0.00000 3.14076 D123 -3.14159 0.00000 0.00000 -0.00000 0.00000 -3.14159 D124 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000157 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.668357D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746892 -1.564152 2.599600 2 9 0 -3.557586 -0.955792 1.729741 3 9 0 -6.923201 -0.957225 -1.512967 4 8 0 -0.782839 0.323465 -1.210065 5 7 0 -2.190888 1.985916 0.815871 6 7 0 1.565307 -1.041178 0.233481 7 7 0 -1.983109 2.729337 -0.291930 8 7 0 -3.806804 3.454488 0.811441 9 7 0 8.667523 0.760255 -1.745531 10 6 0 -1.504053 -0.181395 -0.113211 11 6 0 -0.862957 -1.542775 0.272719 12 6 0 -1.381207 0.814030 1.059947 13 6 0 -2.968624 -0.393992 -0.487100 14 6 0 -0.774578 -2.470510 -0.935678 15 6 0 0.493553 -1.360733 0.886909 16 6 0 -3.929621 -0.773389 0.442848 17 6 0 -3.407217 -0.212912 -1.795949 18 6 0 2.658494 -0.932439 1.061722 19 6 0 -5.260533 -0.969381 0.133609 20 6 0 -4.733932 -0.399055 -2.159548 21 6 0 -3.286690 2.421451 1.449931 22 6 0 2.399188 -1.179573 2.382592 23 6 0 -5.637092 -0.774502 -1.183078 24 6 0 3.955952 -0.572926 0.480372 25 6 0 -2.977213 3.597036 -0.246711 26 6 0 5.120940 -0.527818 1.253863 27 6 0 4.037526 -0.266514 -0.881944 28 6 0 6.333090 -0.184606 0.687818 29 6 0 5.244970 0.077316 -1.459709 30 6 0 6.401457 0.120441 -0.675824 31 6 0 7.651543 0.473579 -1.265726 32 1 0 -1.516172 -1.984544 1.025808 33 1 0 -0.338936 1.115948 1.145633 34 1 0 -1.705533 0.376916 1.999098 35 1 0 -0.101742 -2.047492 -1.677234 36 1 0 -1.756319 -2.606981 -1.386004 37 1 0 -0.393791 -3.444147 -0.632772 38 1 0 -1.027183 1.259496 -1.300521 39 1 0 -2.679517 0.075263 -2.539582 40 1 0 -5.971724 -1.259366 0.891311 41 1 0 -5.066865 -0.257708 -3.176748 42 1 0 -3.654052 1.967739 2.355118 43 1 0 3.073911 -1.158372 3.220854 44 1 0 -3.099277 4.356406 -1.000716 45 1 0 5.085776 -0.767015 2.307092 46 1 0 3.137986 -0.301449 -1.477855 47 1 0 7.227700 -0.153418 1.292443 48 1 0 5.299051 0.313092 -2.512636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433429 0.000000 3 F 8.724213 4.673598 0.000000 4 O 4.518487 4.240068 6.279805 0.000000 5 N 4.941176 3.369966 6.039896 2.975023 0.000000 6 N 2.557699 5.337614 8.666712 3.075690 4.859164 7 N 5.852170 4.488464 6.283803 2.841098 1.350211 8 N 7.008595 4.511757 5.880306 4.799391 2.183554 9 N 9.328420 12.824806 15.686762 9.475593 11.223552 10 C 3.786570 2.865861 5.650521 1.406457 2.456048 11 C 2.829566 3.119053 6.344927 2.384936 3.809209 12 C 3.543316 2.884011 6.361676 2.398260 1.445155 13 C 4.970116 2.361542 4.124113 2.411447 2.822512 14 C 3.954054 4.140527 6.358369 2.807428 4.993355 15 C 1.743236 4.157652 7.805796 2.977079 4.290843 16 C 5.210246 1.351952 3.580576 3.719872 3.282698 17 C 6.197042 3.606241 3.605027 2.741956 3.624350 18 C 2.533447 6.251916 9.921619 4.310578 5.665134 19 C 6.521044 2.334063 2.340048 4.850428 4.315319 20 C 7.351623 4.101258 2.350004 4.127310 4.583479 21 C 5.785893 3.399625 5.780867 4.212646 1.338844 22 C 1.710285 5.996620 10.106025 5.029075 5.791695 23 C 7.462403 3.583536 1.340257 4.976950 4.846858 24 C 3.971362 7.626321 11.066935 5.110503 6.666624 25 C 6.971966 4.997144 6.157558 4.057043 2.084010 26 C 4.692258 8.702094 12.365317 6.453699 7.744258 27 C 4.963193 8.061125 11.000582 4.867408 6.837336 28 C 6.063305 9.975260 13.459928 7.382178 8.796918 29 C 6.277349 9.419389 12.212186 6.037996 8.007059 30 C 6.748359 10.301823 13.394352 7.206992 8.918158 31 C 8.171126 11.690188 14.646893 8.435902 10.173183 32 H 2.788370 2.391908 6.061083 3.296030 4.032849 33 H 3.236661 3.872080 7.397212 2.524755 2.072514 34 H 3.184766 2.297556 6.429509 3.339603 2.055353 35 H 4.386924 4.974148 6.909991 2.510693 5.181552 36 H 4.820642 3.959654 5.425356 3.092917 5.111928 37 H 3.909446 4.667224 7.042210 3.831387 5.900315 38 H 5.131401 4.526912 6.302539 0.971617 2.522105 39 H 6.390552 4.478974 4.486515 2.329508 3.892097 40 H 6.939088 2.573554 2.603296 5.817702 4.983198 41 H 8.298962 5.180626 2.589107 4.749577 5.407967 42 H 5.648215 2.991226 5.848489 4.863952 2.123785 43 H 2.442464 6.800089 11.063081 6.058334 6.587002 44 H 7.925168 5.990400 6.566541 4.655568 3.121599 45 H 4.421187 8.664680 12.603354 6.928216 7.921629 46 H 4.892585 7.453021 10.082596 3.979334 6.236194 47 H 6.760155 10.823929 14.448682 8.405873 9.670247 48 H 7.097968 9.901912 12.328685 6.219822 8.365195 6 7 8 9 10 6 N 0.000000 7 N 5.204239 0.000000 8 N 7.028843 2.251474 0.000000 9 N 7.589673 10.928230 13.015600 0.000000 10 C 3.206305 2.955300 4.401964 10.344668 0.000000 11 C 2.479839 4.452473 5.824869 10.010361 1.553481 12 C 3.578658 2.420384 3.594064 10.433148 1.543458 13 C 4.636229 3.280933 4.147235 11.760776 1.526420 14 C 2.980769 5.377115 6.881309 10.012341 2.539416 15 C 1.295276 4.924651 6.456401 8.845458 2.526165 16 C 5.505432 4.074052 4.245690 12.877465 2.557936 17 C 5.434207 3.598193 4.517519 12.113998 2.540598 18 C 1.375815 6.065102 7.817151 6.845020 4.389913 19 C 6.826948 4.960152 4.705677 14.160281 3.846164 20 C 6.768996 4.565289 4.953396 13.457875 3.829750 21 C 6.083702 2.197316 1.321118 12.484942 3.520797 22 C 2.309370 6.452687 7.902998 7.752184 4.739270 23 C 7.345223 5.140295 5.021197 14.397703 4.310267 24 C 2.448551 6.839140 8.751574 5.378747 5.506115 25 C 6.509847 1.320299 1.352119 12.078645 4.057655 26 C 3.734601 7.966558 9.785659 4.820140 6.773436 27 C 2.820664 6.750651 8.845729 4.820468 5.595292 28 C 4.865378 8.866236 10.773846 3.501932 7.877974 29 C 4.202124 7.787300 9.924617 3.501710 6.886894 30 C 5.056139 8.789463 10.841421 2.586251 7.931250 31 C 6.448595 9.943000 12.020572 1.159574 9.251066 32 H 3.318619 4.916823 5.905592 10.905131 2.132805 33 H 3.018502 2.715312 4.196018 9.465815 2.150647 34 H 3.978290 3.295412 3.911178 11.034922 2.194118 35 H 2.728103 5.317585 7.084685 9.208046 2.809798 36 H 4.013435 5.452039 6.765697 10.960110 2.750838 37 H 3.219117 6.383887 7.831065 10.051002 3.485424 38 H 3.790418 2.022742 4.123671 9.717747 1.926986 39 H 5.191806 3.546976 4.890735 11.395397 2.708296 40 H 7.568829 5.763580 5.187839 15.011307 4.704377 41 H 7.498613 5.172444 5.592299 13.846229 4.699438 42 H 6.387224 3.221637 2.148650 13.042031 3.915855 43 H 3.348734 7.281990 8.627166 7.722345 5.747019 44 H 7.239855 2.096559 2.144287 12.326582 4.891220 45 H 4.094964 8.303525 9.956708 5.620073 7.044619 46 H 2.439096 6.067759 8.220586 5.636901 4.839958 47 H 5.828569 9.780568 11.619321 3.483845 8.844216 48 H 4.828670 7.987467 10.189919 3.483534 7.230767 11 12 13 14 15 11 C 0.000000 12 C 2.538276 0.000000 13 C 2.516120 2.524394 0.000000 14 C 1.526016 3.890851 3.054011 0.000000 15 C 1.500162 2.876502 3.848267 2.482254 0.000000 16 C 3.166280 3.065147 1.390058 3.838600 4.484042 17 C 3.538528 3.649037 1.392207 3.573178 4.871471 18 C 3.660007 4.401062 5.861163 4.259255 2.213813 19 C 4.436982 4.368961 2.443194 4.849799 5.816366 20 C 4.712585 4.803903 2.431752 4.633062 6.126362 21 C 4.793266 2.523243 3.432197 5.994424 5.377002 22 C 3.901931 4.473838 6.137237 4.769719 2.429266 23 C 5.049946 5.066276 2.783863 5.155744 6.497178 24 C 4.919920 5.544802 6.994124 5.289985 3.574090 25 C 5.581895 3.464060 3.998271 6.491640 6.157174 26 C 6.148154 6.641994 8.275863 6.582194 4.716049 27 C 5.193921 5.856722 7.018425 5.293092 4.109246 28 C 7.334850 7.787563 9.377962 7.640684 5.960127 29 C 6.552310 7.127246 8.284396 6.557513 5.490953 30 C 7.512504 8.003988 9.386089 7.633874 6.288032 31 C 8.884211 9.333555 10.683955 8.931747 7.696451 32 H 1.090410 2.802035 2.632179 2.152569 2.108892 33 H 2.846995 1.088497 3.443980 4.169450 2.625628 34 H 2.715793 1.085477 2.893247 4.193736 3.015355 35 H 2.153254 4.161430 3.517029 1.086995 2.720449 36 H 2.163791 4.222168 2.678625 1.088683 3.432373 37 H 2.157602 4.687469 3.994300 1.088448 2.727164 38 H 3.217883 2.428082 2.676727 3.756310 3.736721 39 H 3.718464 3.897178 2.125198 3.561217 4.885827 40 H 5.153880 5.039866 3.415772 5.640486 6.466072 41 H 5.587760 5.716842 3.414000 5.323778 6.974827 42 H 4.944725 2.859080 3.758429 6.230471 5.516973 43 H 4.933376 5.329912 7.130598 5.814580 3.485183 44 H 6.436078 4.443706 4.779870 7.212158 7.011222 45 H 6.334658 6.773252 8.533464 6.910948 4.843339 46 H 4.540148 5.301683 6.187151 4.506322 3.702326 47 H 8.272175 8.666216 10.353245 8.623798 6.853525 48 H 7.012331 7.592111 8.541500 6.864707 6.119756 16 17 18 19 20 16 C 0.000000 17 C 2.366274 0.000000 18 C 6.619031 6.743653 0.000000 19 C 1.380350 2.780327 7.973315 0.000000 20 C 2.749455 1.388173 8.081401 2.420981 0.000000 21 C 3.410950 4.182121 6.836995 4.138417 4.803967 22 C 6.631849 7.218655 1.368580 7.985827 8.492445 23 C 2.357773 2.379777 8.595396 1.383271 1.382083 24 C 7.888210 7.715407 1.466497 9.231523 9.083693 25 C 4.525836 4.135306 7.347744 5.119605 4.765895 26 C 9.090144 9.062560 2.502853 10.451073 10.430074 27 C 8.092430 7.500832 2.474474 9.379726 8.865004 28 C 10.282506 10.052039 3.768516 11.633362 11.429456 29 C 9.408323 8.663580 3.750610 10.677070 10.014748 30 C 10.429839 9.878051 4.258801 11.740737 11.245807 31 C 11.772745 11.092726 5.685458 13.067593 12.448309 32 H 2.762513 3.831064 4.305352 3.980806 4.797316 33 H 4.117830 4.453440 3.631462 5.440120 5.703985 34 H 2.948166 4.200715 4.651647 4.234452 5.202659 35 H 4.557494 3.782320 4.045260 5.572666 4.940359 36 H 3.380829 2.936850 5.318461 4.155776 3.786752 37 H 4.559825 4.568873 4.300748 5.513346 5.517286 38 H 3.949190 2.842181 4.895813 4.994584 4.150747 39 H 3.343331 1.079621 6.517609 3.859906 2.142434 40 H 2.146503 3.859162 8.638089 1.078886 3.402940 41 H 3.828933 2.159408 8.837481 3.391526 1.079593 42 H 3.353580 4.695480 7.066269 4.017780 5.210572 43 H 7.544203 8.250287 2.210310 8.889868 9.512502 44 H 5.393342 4.648214 8.085633 5.858474 5.160368 45 H 9.206130 9.448434 2.733131 10.574076 10.794115 46 H 7.339135 6.553526 2.660359 8.577766 7.901982 47 H 11.206783 11.074438 4.640878 12.568399 12.452197 48 H 9.751088 8.751538 4.615183 10.961394 10.064421 21 22 23 24 25 21 C 0.000000 22 C 6.794589 0.000000 23 C 4.761433 8.801130 0.000000 24 C 7.896974 2.531793 9.738285 0.000000 25 C 2.087192 7.657344 5.202124 8.123178 0.000000 26 C 8.912064 3.017739 11.033349 1.399114 9.211201 27 C 8.142907 3.764973 9.692624 1.398731 8.033499 28 C 9.995625 4.397477 12.129860 2.417563 10.092369 29 C 9.313978 4.943837 10.918855 2.418325 9.025746 30 C 10.182027 5.202124 12.082421 2.792497 10.011508 31 C 11.437392 6.605329 13.347373 4.219173 11.124964 32 H 4.767328 4.221242 4.829634 5.677526 5.908298 33 H 3.238239 3.781111 6.088280 4.662717 3.880068 34 H 2.642303 4.406638 5.187404 5.938109 4.126742 35 H 6.316210 4.846660 5.701298 4.826436 6.494261 36 H 5.972411 5.788613 4.296459 6.344350 6.424827 37 H 6.863801 4.692702 5.909488 5.329472 7.510085 38 H 3.744396 5.590563 5.040060 5.600088 3.221371 39 H 4.667919 7.183012 3.362953 7.319134 4.212929 40 H 4.590193 8.503084 2.156423 9.959860 5.817803 41 H 5.634987 9.354039 2.137044 9.740899 5.273597 42 H 1.077114 6.822612 4.896036 8.239042 3.143603 43 H 7.510562 1.076283 9.768498 2.937854 8.441209 44 H 3.128074 8.504525 5.727127 8.733166 1.077063 45 H 8.999957 2.719128 11.276579 2.156636 9.517281 46 H 7.567204 4.027403 8.792762 2.139492 7.355920 47 H 10.826225 5.055289 13.115519 3.397025 10.980672 48 H 9.688244 5.882220 11.070222 3.398094 9.187777 26 27 28 29 30 26 C 0.000000 27 C 2.409096 0.000000 28 C 1.381126 2.782172 0.000000 29 C 2.782993 1.382010 2.421670 0.000000 30 C 2.404923 2.404244 1.399017 1.397783 0.000000 31 C 3.708784 3.708928 2.447011 2.446681 1.426677 32 H 6.798920 6.118391 8.060083 7.492803 8.367518 33 H 5.702975 5.017538 6.813000 6.248725 7.052774 34 H 6.926374 6.457332 8.164204 7.769337 8.540742 35 H 6.178766 4.575795 7.104286 5.757556 6.927795 36 H 7.654313 6.269011 8.695239 7.498595 8.630903 37 H 6.517410 5.458572 7.590751 6.699265 7.673561 38 H 6.893388 5.306146 7.759675 6.384575 7.541378 39 H 8.694888 6.926994 9.576573 7.997726 9.270368 40 H 11.122670 10.213484 12.353338 11.538120 12.548122 41 H 11.112815 9.389150 12.037408 10.459178 11.743935 42 H 9.189182 8.638914 10.351594 9.865049 10.663601 43 H 2.908089 4.307774 4.241078 5.305478 5.281290 44 H 9.823988 8.504084 10.603843 9.388702 10.407347 45 H 1.080621 3.394007 2.125333 3.863552 3.378814 46 H 3.383140 1.079584 3.861669 2.140835 3.386959 47 H 2.140117 3.862378 1.080218 3.399824 2.152151 48 H 3.863337 2.141622 3.399978 1.080356 2.150882 31 32 33 34 35 31 C 0.000000 32 H 9.764246 0.000000 33 H 8.371083 3.318628 0.000000 34 H 9.910766 2.561181 1.772614 0.000000 35 H 8.163244 3.051395 4.246432 4.686717 0.000000 36 H 9.900110 2.502386 4.719995 4.512775 1.770725 37 H 8.970876 2.478118 4.894915 4.821611 1.768288 38 H 8.714308 4.021780 2.545183 3.482325 3.454637 39 H 10.416918 4.278807 4.488001 4.651801 3.448864 40 H 13.901413 4.516184 6.118422 4.701595 6.455637 41 H 12.881952 5.766356 6.551582 6.204086 5.486740 42 H 11.964928 4.685951 3.630207 2.540511 6.708267 43 H 6.614180 5.154575 4.596368 5.166516 5.904793 44 H 11.433577 6.842563 4.767270 5.174722 7.103013 45 H 4.570259 6.834455 5.858501 6.893861 6.665194 46 H 4.584525 5.546379 4.580468 6.000755 3.685682 47 H 2.667770 8.937528 7.673775 8.976818 8.131864 48 H 2.667351 8.015421 6.768634 8.332107 5.953051 36 37 38 39 40 36 H 0.000000 37 H 1.767678 0.000000 38 H 3.935555 4.792842 0.000000 39 H 3.062267 4.609417 2.380732 0.000000 40 H 4.977135 6.181378 5.966345 4.938713 0.000000 41 H 4.436842 6.201841 4.705440 2.493247 4.286163 42 H 6.206887 6.988941 4.556945 5.337535 4.234210 43 H 6.830280 5.665701 6.565660 8.234466 9.341332 44 H 7.102165 8.264603 3.738222 4.568641 6.585409 45 H 7.989911 6.770191 7.381726 9.192359 11.158635 46 H 5.410927 4.802517 4.451587 5.925582 9.461361 47 H 9.690544 8.521882 8.767148 10.624955 13.251747 48 H 7.718443 7.075252 6.510464 7.982158 11.878124 41 42 43 44 45 41 H 0.000000 42 H 6.127822 0.000000 43 H 10.392918 7.469107 0.000000 44 H 5.467775 4.156336 9.292076 0.000000 45 H 11.550238 9.157826 2.244041 10.207160 0.000000 46 H 8.379005 8.122357 4.776641 7.799148 4.282110 47 H 13.082082 11.137375 4.688567 11.499719 2.448235 48 H 10.402840 10.324289 6.323715 9.442785 4.943875 46 47 48 46 H 0.000000 47 H 4.941885 0.000000 48 H 2.473587 4.291381 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900893 0.0620268 0.0603178 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3741849730 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3343690878 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125083.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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1100. Iteration 1 A*A^-1 deviation from orthogonality is 3.27D-15 for 3305 2785. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1100. Iteration 1 A^-1*A deviation from orthogonality is 2.98D-15 for 3326 2775. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55927188 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 0.000000676 -0.000003259 -0.000001963 2 9 0.000000412 -0.000003341 -0.000000821 3 9 0.000000121 0.000000027 -0.000000527 4 8 -0.000000278 0.000001395 0.000000609 5 7 -0.000000496 -0.000001748 0.000002941 6 7 0.000000340 0.000000146 -0.000001405 7 7 -0.000000855 -0.000000172 0.000003910 8 7 -0.000001007 -0.000002193 0.000005007 9 7 -0.000000453 0.000004783 0.000000400 10 6 0.000000023 -0.000000256 0.000000030 11 6 0.000000443 -0.000000656 -0.000001842 12 6 -0.000000183 -0.000001805 0.000001311 13 6 0.000000071 -0.000000203 -0.000000111 14 6 0.000000589 0.000001021 -0.000003093 15 6 0.000000415 -0.000001043 -0.000001749 16 6 0.000000250 -0.000001705 -0.000000530 17 6 -0.000000167 0.000001411 0.000000097 18 6 0.000000388 -0.000000669 -0.000001284 19 6 0.000000222 -0.000001694 -0.000000715 20 6 -0.000000070 0.000001522 0.000000032 21 6 -0.000000603 -0.000002843 0.000003665 22 6 0.000000510 -0.000002472 -0.000001722 23 6 0.000000084 -0.000000053 -0.000000381 24 6 0.000000163 0.000000479 -0.000000973 25 6 -0.000001007 -0.000000546 0.000005262 26 6 0.000000167 -0.000000228 -0.000001043 27 6 -0.000000077 0.000002314 -0.000000509 28 6 0.000000061 0.000000834 -0.000000513 29 6 -0.000000318 0.000003458 -0.000000324 30 6 -0.000000200 0.000002698 -0.000000232 31 6 0.000000022 0.000003972 -0.000000074 32 1 0.000000623 -0.000001813 -0.000002372 33 1 -0.000000235 -0.000001629 0.000001641 34 1 0.000000038 -0.000003167 0.000000806 35 1 0.000000408 0.000002202 -0.000002586 36 1 0.000000588 0.000001337 -0.000003181 37 1 0.000000906 0.000000721 -0.000004414 38 1 -0.000000485 0.000001437 0.000001914 39 1 -0.000000265 0.000002607 0.000000480 40 1 0.000000418 -0.000002902 -0.000001005 41 1 -0.000000239 0.000002767 0.000000248 42 1 -0.000000392 -0.000004203 0.000003102 43 1 0.000000574 -0.000003418 -0.000001707 44 1 -0.000001368 0.000000432 0.000006214 45 1 0.000000410 -0.000001641 -0.000001371 46 1 -0.000000064 0.000002882 -0.000000549 47 1 0.000000168 0.000000328 -0.000000727 48 1 -0.000000326 0.000004887 0.000000055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006214 RMS 0.000001822 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 0.000000040 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= 4.73D-11 DEPred=-1.67D-11 R=-2.83D+00 Trust test=-2.83D+00 RLast= 6.37D-05 DXMaxT set to 6.31D-02 ITU= -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00063 0.00249 0.00407 0.00431 0.00623 Eigenvalues --- 0.00813 0.00993 0.01291 0.01401 0.01605 Eigenvalues --- 0.01751 0.01861 0.01916 0.02111 0.02120 Eigenvalues --- 0.02180 0.02185 0.02196 0.02223 0.02228 Eigenvalues --- 0.02232 0.02241 0.02256 0.02263 0.02284 Eigenvalues --- 0.02295 0.02315 0.02320 0.02332 0.02422 Eigenvalues --- 0.02490 0.02529 0.02539 0.03219 0.03951 Eigenvalues --- 0.04396 0.04912 0.04955 0.05222 0.05558 Eigenvalues --- 0.05670 0.05753 0.06039 0.06290 0.06514 Eigenvalues --- 0.07563 0.08065 0.08424 0.09343 0.12841 Eigenvalues --- 0.14879 0.15520 0.15655 0.15976 0.15990 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16012 Eigenvalues --- 0.16028 0.16062 0.16076 0.16763 0.17089 Eigenvalues --- 0.17889 0.19345 0.20139 0.21948 0.22177 Eigenvalues --- 0.22562 0.22854 0.23090 0.23869 0.24026 Eigenvalues --- 0.24431 0.24542 0.24745 0.24980 0.25073 Eigenvalues --- 0.25214 0.25701 0.25909 0.26980 0.27722 Eigenvalues --- 0.28198 0.29353 0.29739 0.30258 0.31843 Eigenvalues --- 0.32830 0.33449 0.33920 0.34582 0.34978 Eigenvalues --- 0.34986 0.35052 0.35273 0.35383 0.35852 Eigenvalues --- 0.35935 0.35946 0.35980 0.36022 0.36076 Eigenvalues --- 0.36163 0.36323 0.36406 0.36504 0.36895 Eigenvalues --- 0.37927 0.41589 0.41985 0.42234 0.42929 Eigenvalues --- 0.43509 0.44972 0.45381 0.46255 0.46719 Eigenvalues --- 0.47210 0.47359 0.48028 0.48130 0.48278 Eigenvalues --- 0.48533 0.49901 0.50868 0.51302 0.52433 Eigenvalues --- 0.53624 0.53775 0.55640 0.57360 0.60914 Eigenvalues --- 0.65193 0.66120 1.28606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-2.79296128D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.41796 0.58204 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001704 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29424 0.00000 -0.00000 0.00000 0.00000 3.29424 R2 3.23197 -0.00000 0.00000 0.00000 0.00000 3.23197 R3 2.55482 0.00000 0.00000 0.00000 0.00000 2.55482 R4 2.53272 -0.00000 -0.00000 0.00000 0.00000 2.53272 R5 2.65782 0.00000 -0.00000 0.00000 0.00000 2.65782 R6 1.83609 -0.00000 -0.00000 0.00000 -0.00000 1.83609 R7 2.55153 -0.00000 0.00000 0.00000 0.00000 2.55153 R8 2.73095 -0.00000 -0.00000 0.00000 0.00000 2.73095 R9 2.53005 0.00000 0.00000 -0.00000 -0.00000 2.53005 R10 2.44772 0.00000 0.00000 -0.00000 -0.00000 2.44772 R11 2.59991 -0.00000 -0.00000 0.00000 0.00000 2.59991 R12 2.49500 -0.00000 -0.00000 -0.00000 -0.00000 2.49500 R13 2.49655 0.00000 -0.00000 -0.00000 -0.00000 2.49655 R14 2.55513 -0.00000 0.00000 0.00000 0.00000 2.55514 R15 2.19128 -0.00000 0.00000 -0.00000 -0.00000 2.19128 R16 2.93565 0.00000 -0.00000 0.00000 0.00000 2.93565 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88452 -0.00000 0.00000 -0.00000 -0.00000 2.88452 R19 2.88375 -0.00000 -0.00000 -0.00000 -0.00000 2.88375 R20 2.83490 0.00000 0.00000 -0.00000 -0.00000 2.83490 R21 2.06058 0.00000 0.00000 -0.00000 -0.00000 2.06058 R22 2.05696 0.00000 -0.00000 -0.00000 -0.00000 2.05696 R23 2.05125 0.00000 0.00000 -0.00000 -0.00000 2.05125 R24 2.62683 0.00000 -0.00000 -0.00000 -0.00000 2.62683 R25 2.63089 0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 -0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.05731 0.00000 0.00000 -0.00000 -0.00000 2.05731 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 0.00000 -0.00000 0.00000 0.00000 2.60848 R30 2.62327 -0.00000 -0.00000 -0.00000 -0.00000 2.62327 R31 2.04019 0.00000 -0.00000 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3.13998 -0.00000 -0.00000 0.00000 0.00000 3.13998 D116 -0.00103 -0.00000 0.00000 -0.00000 0.00000 -0.00103 D117 0.00024 -0.00000 -0.00000 0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 -0.00000 0.00000 0.00000 -3.13993 D119 3.13897 -0.00000 -0.00000 -0.00000 -0.00000 3.13897 D120 -0.00120 -0.00000 -0.00000 0.00000 -0.00000 -0.00120 D121 0.00059 -0.00000 0.00000 -0.00000 0.00000 0.00059 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 -0.00000 -0.00000 0.00000 0.00000 -3.14159 D124 -0.00142 -0.00000 -0.00000 -0.00000 -0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000080 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-5.700706D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746896 -1.564125 2.599610 2 9 0 -3.557592 -0.955804 1.729737 3 9 0 -6.923191 -0.957238 -1.512987 4 8 0 -0.782837 0.323477 -1.210052 5 7 0 -2.190904 1.985918 0.815878 6 7 0 1.565310 -1.041173 0.233486 7 7 0 -1.983118 2.729344 -0.291919 8 7 0 -3.806830 3.454479 0.811433 9 7 0 8.667529 0.760223 -1.745549 10 6 0 -1.504054 -0.181388 -0.113202 11 6 0 -0.862953 -1.542766 0.272728 12 6 0 -1.381219 0.814036 1.059958 13 6 0 -2.968622 -0.393991 -0.487099 14 6 0 -0.774573 -2.470502 -0.935668 15 6 0 0.493556 -1.360720 0.886917 16 6 0 -3.929622 -0.773397 0.442843 17 6 0 -3.407210 -0.212907 -1.795950 18 6 0 2.658499 -0.932429 1.061725 19 6 0 -5.260531 -0.969394 0.133597 20 6 0 -4.733922 -0.399054 -2.159555 21 6 0 -3.286716 2.421444 1.449926 22 6 0 2.399193 -1.179551 2.382597 23 6 0 -5.637085 -0.774511 -1.183091 24 6 0 3.955957 -0.572925 0.480371 25 6 0 -2.977227 3.597037 -0.246708 26 6 0 5.120950 -0.527837 1.253856 27 6 0 4.037525 -0.266503 -0.881943 28 6 0 6.333101 -0.184633 0.687806 29 6 0 5.244969 0.077320 -1.459713 30 6 0 6.401462 0.120426 -0.675834 31 6 0 7.651548 0.473555 -1.265741 32 1 0 -1.516167 -1.984537 1.025818 33 1 0 -0.338950 1.115958 1.145650 34 1 0 -1.705549 0.376919 1.999105 35 1 0 -0.101740 -2.047482 -1.677226 36 1 0 -1.756314 -2.606979 -1.385991 37 1 0 -0.393781 -3.444137 -0.632762 38 1 0 -1.027184 1.259506 -1.300508 39 1 0 -2.679508 0.075276 -2.539578 40 1 0 -5.971723 -1.259386 0.891294 41 1 0 -5.066852 -0.257704 -3.176756 42 1 0 -3.654085 1.967727 2.355108 43 1 0 3.073916 -1.158343 3.220860 44 1 0 -3.099287 4.356408 -1.000712 45 1 0 5.085790 -0.767044 2.307082 46 1 0 3.137981 -0.301422 -1.477849 47 1 0 7.227714 -0.153460 1.292426 48 1 0 5.299047 0.313104 -2.512638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433435 0.000000 3 F 8.724219 4.673598 0.000000 4 O 4.518479 4.240068 6.279805 0.000000 5 N 4.941172 3.369971 6.039894 2.975022 0.000000 6 N 2.557699 5.337619 8.666711 3.075690 4.859178 7 N 5.852161 4.488472 6.283806 2.841098 1.350211 8 N 7.008593 4.511762 5.880296 4.799386 2.183554 9 N 9.328421 12.824818 15.686757 9.475597 11.223583 10 C 3.786567 2.865861 5.650521 1.406457 2.456047 11 C 2.829567 3.119050 6.344928 2.384936 3.809210 12 C 3.543311 2.884013 6.361675 2.398261 1.445155 13 C 4.970117 2.361542 4.124113 2.411447 2.822510 14 C 3.954058 4.140517 6.358363 2.807432 4.993354 15 C 1.743236 4.157655 7.805798 2.977075 4.290846 16 C 5.210251 1.351953 3.580576 3.719871 3.282699 17 C 6.197042 3.606241 3.605027 2.741955 3.624345 18 C 2.533447 6.251925 9.921620 4.310576 5.665148 19 C 6.521051 2.334063 2.340048 4.850427 4.315320 20 C 7.351626 4.101257 2.350004 4.127309 4.583474 21 C 5.785893 3.399628 5.780856 4.212643 1.338844 22 C 1.710285 5.996630 10.106030 5.029069 5.791700 23 C 7.462408 3.583536 1.340257 4.976949 4.846856 24 C 3.971362 7.626331 11.066934 5.110503 6.666644 25 C 6.971959 4.997151 6.157557 4.057040 2.084010 26 C 4.692259 8.702109 12.365320 6.453703 7.744288 27 C 4.963192 8.061130 11.000575 4.867405 6.837348 28 C 6.063305 9.975275 13.459929 7.382182 8.796951 29 C 6.277348 9.419396 12.212178 6.037995 8.007076 30 C 6.748359 10.301834 13.394348 7.206995 8.918184 31 C 8.171126 11.690200 14.646888 8.435905 10.173212 32 H 2.788372 2.391905 6.061088 3.296030 4.032848 33 H 3.236650 3.872081 7.397211 2.524756 2.072514 34 H 3.184768 2.297558 6.429507 3.339603 2.055353 35 H 4.386928 4.974140 6.909978 2.510695 5.181552 36 H 4.820645 3.959639 5.425348 3.092924 5.111927 37 H 3.909452 4.667216 7.042206 3.831389 5.900314 38 H 5.131391 4.526914 6.302540 0.971617 2.522104 39 H 6.390550 4.478974 4.486515 2.329507 3.892091 40 H 6.939096 2.573554 2.603296 5.817702 4.983200 41 H 8.298964 5.180626 2.589107 4.749576 5.407961 42 H 5.648220 2.991226 5.848473 4.863948 2.123785 43 H 2.442464 6.800100 11.063087 6.058326 6.587006 44 H 7.925160 5.990408 6.566544 4.655566 3.121599 45 H 4.421188 8.664698 12.603361 6.928221 7.921664 46 H 4.892584 7.453021 10.082585 3.979326 6.236195 47 H 6.760156 10.823947 14.448686 8.405879 9.670285 48 H 7.097967 9.901915 12.328673 6.219819 8.365207 6 7 8 9 10 6 N 0.000000 7 N 5.204247 0.000000 8 N 7.028855 2.251474 0.000000 9 N 7.589672 10.928255 13.015637 0.000000 10 C 3.206310 2.955301 4.401960 10.344675 0.000000 11 C 2.479839 4.452474 5.824867 10.010360 1.553481 12 C 3.578672 2.420384 3.594063 10.433174 1.543458 13 C 4.636230 3.280936 4.147228 11.760779 1.526420 14 C 2.980764 5.377118 6.881304 10.012332 2.539416 15 C 1.295276 4.924651 6.456404 8.845458 2.526165 16 C 5.505435 4.074058 4.245688 12.877471 2.557936 17 C 5.434206 3.598192 4.517506 12.113994 2.540597 18 C 1.375815 6.065108 7.817166 6.845021 4.389916 19 C 6.826949 4.960158 4.705673 14.160283 3.846164 20 C 6.768995 4.565289 4.953381 13.457869 3.829750 21 C 6.083716 2.197316 1.321118 12.484979 3.520794 22 C 2.309369 6.452685 7.903006 7.752184 4.739270 23 C 7.345223 5.140298 5.021186 14.397700 4.310267 24 C 2.448550 6.839153 8.751597 5.378747 5.506119 25 C 6.509856 1.320299 1.352119 12.078675 4.057654 26 C 3.734601 7.966582 9.785695 4.820140 6.773445 27 C 2.820664 6.750657 8.845741 4.820469 5.595294 28 C 4.865377 8.866262 10.773886 3.501932 7.877983 29 C 4.202123 7.787311 9.924635 3.501710 6.886896 30 C 5.056139 8.789483 10.841453 2.586251 7.931257 31 C 6.448595 9.943023 12.020607 1.159574 9.251073 32 H 3.318618 4.916823 5.905590 10.905130 2.132806 33 H 3.018520 2.715310 4.196019 9.465846 2.150647 34 H 3.978306 3.295412 3.911179 11.034950 2.194117 35 H 2.728101 5.317586 7.084679 9.208038 2.809797 36 H 4.013432 5.452043 6.765690 10.960102 2.750839 37 H 3.219108 6.383889 7.831061 10.050984 3.485424 38 H 3.790421 2.022742 4.123667 9.717757 1.926987 39 H 5.191804 3.546971 4.890720 11.395390 2.708296 40 H 7.568831 5.763587 5.187838 15.011312 4.704377 41 H 7.498610 5.172442 5.592281 13.846218 4.699437 42 H 6.387241 3.221637 2.148650 13.042072 3.915850 43 H 3.348734 7.281985 8.627174 7.722346 5.747018 44 H 7.239862 2.096559 2.144286 12.326610 4.891220 45 H 4.094963 8.303553 9.956752 5.620073 7.044630 46 H 2.439097 6.067753 8.220585 5.636901 4.839955 47 H 5.828568 9.780600 11.619370 3.483845 8.844227 48 H 4.828670 7.987473 10.189930 3.483535 7.230768 11 12 13 14 15 11 C 0.000000 12 C 2.538276 0.000000 13 C 2.516120 2.524393 0.000000 14 C 1.526016 3.890852 3.054007 0.000000 15 C 1.500162 2.876506 3.848267 2.482253 0.000000 16 C 3.166279 3.065147 1.390058 3.838592 4.484044 17 C 3.538530 3.649035 1.392207 3.573178 4.871471 18 C 3.660007 4.401076 5.861166 4.259252 2.213813 19 C 4.436981 4.368961 2.443194 4.849791 5.816369 20 C 4.712587 4.803901 2.431752 4.633059 6.126362 21 C 4.793264 2.523243 3.432190 5.994419 5.377007 22 C 3.901931 4.473843 6.137238 4.769720 2.429266 23 C 5.049947 5.066275 2.783863 5.155738 6.497179 24 C 4.919919 5.544820 6.994127 5.289979 3.574090 25 C 5.581894 3.464060 3.998271 6.491639 6.157174 26 C 6.148154 6.642020 8.275869 6.582185 4.716049 27 C 5.193920 5.856734 7.018423 5.293089 4.109246 28 C 7.334849 7.787590 9.377968 7.640673 5.960127 29 C 6.552309 7.127262 8.284395 6.557508 5.490953 30 C 7.512503 8.004011 9.386092 7.633865 6.288031 31 C 8.884210 9.333579 10.683957 8.931738 7.696451 32 H 1.090410 2.802032 2.632182 2.152568 2.108892 33 H 2.846996 1.088497 3.443979 4.169454 2.625632 34 H 2.715794 1.085477 2.893246 4.193736 3.015364 35 H 2.153254 4.161433 3.517022 1.086995 2.720450 36 H 2.163791 4.222168 2.678621 1.088683 3.432373 37 H 2.157602 4.687470 3.994298 1.088449 2.727163 38 H 3.217884 2.428082 2.676728 3.756313 3.736718 39 H 3.718467 3.897175 2.125198 3.561221 4.885825 40 H 5.153878 5.039866 3.415772 5.640475 6.466075 41 H 5.587762 5.716840 3.414000 5.323778 6.974827 42 H 4.944723 2.859080 3.758419 6.230463 5.516980 43 H 4.933376 5.329916 7.130600 5.814581 3.485183 44 H 6.436078 4.443706 4.779871 7.212158 7.011221 45 H 6.334657 6.773281 8.533473 6.910936 4.843339 46 H 4.540147 5.301687 6.187145 4.506323 3.702326 47 H 8.272174 8.666246 10.353253 8.623786 6.853525 48 H 7.012330 7.592123 8.541495 6.864704 6.119755 16 17 18 19 20 16 C 0.000000 17 C 2.366274 0.000000 18 C 6.619036 6.743652 0.000000 19 C 1.380351 2.780327 7.973319 0.000000 20 C 2.749455 1.388173 8.081400 2.420981 0.000000 21 C 3.410946 4.182109 6.837013 4.138412 4.803954 22 C 6.631855 7.218654 1.368580 7.985833 8.492446 23 C 2.357773 2.379777 8.595397 1.383271 1.382083 24 C 7.888216 7.715405 1.466497 9.231527 9.083691 25 C 4.525840 4.135300 7.347753 5.119609 4.765890 26 C 9.090153 9.062561 2.502853 10.451081 10.430075 27 C 8.092430 7.500824 2.474473 9.379724 8.864996 28 C 10.282515 10.052039 3.768516 11.633370 11.429455 29 C 9.408324 8.663573 3.750609 10.677068 10.014739 30 C 10.429844 9.878047 4.258801 11.740739 11.245802 31 C 11.772750 11.092723 5.685458 13.067595 12.448302 32 H 2.762514 3.831070 4.305352 3.980809 4.797323 33 H 4.117830 4.453438 3.631478 5.440120 5.703983 34 H 2.948165 4.200713 4.651666 4.234451 5.202656 35 H 4.557484 3.782313 4.045258 5.572654 4.940350 36 H 3.380817 2.936853 5.318458 4.155763 3.786751 37 H 4.559819 4.568875 4.300741 5.513340 5.517287 38 H 3.949191 2.842180 4.895813 4.994585 4.150746 39 H 3.343331 1.079621 6.517605 3.859906 2.142434 40 H 2.146503 3.859162 8.638095 1.078886 3.402940 41 H 3.828933 2.159408 8.837478 3.391526 1.079593 42 H 3.353571 4.695465 7.066290 4.017768 5.210555 43 H 7.544210 8.250286 2.210310 8.889876 9.512503 44 H 5.393348 4.648210 8.085639 5.858481 5.160365 45 H 9.206143 9.448438 2.733131 10.574088 10.794118 46 H 7.339130 6.553515 2.660359 8.577759 7.901969 47 H 11.206795 11.074440 4.640878 12.568409 12.452198 48 H 9.751086 8.751528 4.615183 10.961389 10.064408 21 22 23 24 25 21 C 0.000000 22 C 6.794600 0.000000 23 C 4.761423 8.801133 0.000000 24 C 7.896999 2.531793 9.738285 0.000000 25 C 2.087192 7.657344 5.202123 8.123193 0.000000 26 C 8.912101 3.017740 11.033353 1.399114 9.211230 27 C 8.142922 3.764972 9.692618 1.398731 8.033506 28 C 9.995665 4.397478 12.129862 2.417563 10.092400 29 C 9.313999 4.943836 10.918848 2.418325 9.025758 30 C 10.182059 5.202125 12.082418 2.792497 10.011532 31 C 11.437427 6.605329 13.347370 4.219174 11.124992 32 H 4.767324 4.221243 4.829639 5.677526 5.908298 33 H 3.238241 3.781114 6.088279 4.662740 3.880067 34 H 2.642303 4.406651 5.187402 5.938132 4.126742 35 H 6.316205 4.846662 5.701286 4.826432 6.494259 36 H 5.972403 5.788613 4.296451 6.344345 6.424827 37 H 6.863797 4.692701 5.909485 5.329460 7.510084 38 H 3.744392 5.590556 5.040060 5.600091 3.221368 39 H 4.667906 7.183008 3.362953 7.319129 4.212919 40 H 4.590191 8.503093 2.156423 9.959865 5.817809 41 H 5.634972 9.354038 2.137044 9.740894 5.273589 42 H 1.077114 6.822630 4.896020 8.239071 3.143603 43 H 7.510573 1.076283 9.768503 2.937854 8.441208 44 H 3.128074 8.504523 5.727129 8.733178 1.077064 45 H 9.000001 2.719130 11.276587 2.156635 9.517315 46 H 7.567206 4.027402 8.792752 2.139492 7.355914 47 H 10.826272 5.055290 13.115523 3.397025 10.980710 48 H 9.688257 5.882219 11.070212 3.398094 9.187783 26 27 28 29 30 26 C 0.000000 27 C 2.409096 0.000000 28 C 1.381126 2.782172 0.000000 29 C 2.782993 1.382010 2.421670 0.000000 30 C 2.404923 2.404244 1.399017 1.397783 0.000000 31 C 3.708784 3.708928 2.447011 2.446681 1.426677 32 H 6.798919 6.118390 8.060081 7.492802 8.367517 33 H 5.703006 5.017556 6.813032 6.248747 7.052803 34 H 6.926404 6.457348 8.164235 7.769356 8.540768 35 H 6.178758 4.575793 7.104278 5.757551 6.927788 36 H 7.654305 6.269008 8.695230 7.498591 8.630896 37 H 6.517391 5.458565 7.590731 6.699255 7.673545 38 H 6.893396 5.306145 7.759685 6.384576 7.541385 39 H 8.694886 6.926984 9.576569 7.997716 9.270361 40 H 11.122680 10.213484 12.353347 11.538120 12.548127 41 H 11.112812 9.389139 12.037404 10.459165 11.743926 42 H 9.189224 8.638932 10.351639 9.865073 10.663637 43 H 2.908091 4.307774 4.241080 5.305478 5.281291 44 H 9.824013 8.504088 10.603871 9.388711 10.407369 45 H 1.080621 3.394007 2.125333 3.863552 3.378814 46 H 3.383140 1.079584 3.861669 2.140835 3.386959 47 H 2.140117 3.862378 1.080218 3.399824 2.152151 48 H 3.863337 2.141622 3.399978 1.080356 2.150882 31 32 33 34 35 31 C 0.000000 32 H 9.764244 0.000000 33 H 8.371114 3.318625 0.000000 34 H 9.910794 2.561177 1.772614 0.000000 35 H 8.163237 3.051395 4.246439 4.686719 0.000000 36 H 9.900102 2.502384 4.719998 4.512771 1.770725 37 H 8.970858 2.478118 4.894918 4.821611 1.768287 38 H 8.714317 4.021780 2.545183 3.482325 3.454639 39 H 10.416911 4.278814 4.487999 4.651799 3.448861 40 H 13.901418 4.516185 6.118423 4.701594 6.455625 41 H 12.881942 5.766363 6.551580 6.204083 5.486732 42 H 11.964967 4.685946 3.630210 2.540511 6.708261 43 H 6.614181 5.154577 4.596367 5.166527 5.904795 44 H 11.433602 6.842564 4.767269 5.174722 7.103011 45 H 4.570259 6.834453 5.858534 6.893895 6.665185 46 H 4.584525 5.546379 4.580476 6.000762 3.685684 47 H 2.667771 8.937526 7.673811 8.976853 8.131854 48 H 2.667351 8.015420 6.768652 8.332123 5.953048 36 37 38 39 40 36 H 0.000000 37 H 1.767678 0.000000 38 H 3.935562 4.792844 0.000000 39 H 3.062278 4.609422 2.380730 0.000000 40 H 4.977119 6.181369 5.966347 4.938713 0.000000 41 H 4.436845 6.201843 4.705439 2.493247 4.286163 42 H 6.206874 6.988936 4.556942 5.337520 4.234201 43 H 6.830281 5.665701 6.565651 8.234461 9.341342 44 H 7.102167 8.264603 3.738220 4.568633 6.585417 45 H 7.989901 6.770170 7.381738 9.192359 11.158649 46 H 5.410929 4.802517 4.451578 5.925568 9.461356 47 H 9.690533 8.521860 8.767161 10.624953 13.251760 48 H 7.718441 7.075245 6.510463 7.982145 11.878120 41 42 43 44 45 41 H 0.000000 42 H 6.127803 0.000000 43 H 10.392917 7.469125 0.000000 44 H 5.467769 4.156336 9.292071 0.000000 45 H 11.550239 9.157876 2.244045 10.207191 0.000000 46 H 8.378990 8.122362 4.776639 7.799139 4.282110 47 H 13.082080 11.137427 4.688570 11.499755 2.448235 48 H 10.402823 10.324306 6.323714 9.442788 4.943875 46 47 48 46 H 0.000000 47 H 4.941885 0.000000 48 H 2.473587 4.291381 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900895 0.0620267 0.0603177 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3738579293 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3340420388 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125083.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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1519. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3447 796. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1519. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2881 1145. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55927188 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 0.000000560 -0.000003250 -0.000002024 2 9 0.000000371 -0.000003308 -0.000000845 3 9 0.000000140 0.000000020 -0.000000507 4 8 -0.000000184 0.000001349 0.000000686 5 7 -0.000000450 -0.000001767 0.000002984 6 7 0.000000206 0.000000123 -0.000001333 7 7 -0.000000705 -0.000000134 0.000004052 8 7 -0.000000791 -0.000002014 0.000005181 9 7 -0.000000401 0.000004810 0.000000359 10 6 0.000000035 -0.000000322 -0.000000034 11 6 0.000000440 -0.000000529 -0.000001777 12 6 -0.000000202 -0.000001733 0.000001327 13 6 -0.000000051 -0.000000230 -0.000000098 14 6 0.000000609 0.000000980 -0.000003108 15 6 0.000000557 -0.000001069 -0.000001816 16 6 0.000000213 -0.000001764 -0.000000553 17 6 -0.000000137 0.000001402 0.000000157 18 6 0.000000244 -0.000000636 -0.000001459 19 6 0.000000363 -0.000001682 -0.000000624 20 6 -0.000000101 0.000001511 0.000000027 21 6 -0.000000639 -0.000002972 0.000003595 22 6 0.000000590 -0.000002535 -0.000001599 23 6 0.000000010 -0.000000029 -0.000000486 24 6 0.000000233 0.000000508 -0.000000978 25 6 -0.000001344 -0.000000639 0.000005052 26 6 0.000000262 -0.000000212 -0.000001018 27 6 -0.000000014 0.000002343 -0.000000654 28 6 0.000000078 0.000000901 -0.000000677 29 6 -0.000000171 0.000003412 -0.000000190 30 6 -0.000000130 0.000002735 -0.000000326 31 6 -0.000000328 0.000003852 0.000000129 32 1 0.000000626 -0.000001788 -0.000002394 33 1 -0.000000281 -0.000001612 0.000001643 34 1 0.000000063 -0.000003185 0.000000776 35 1 0.000000418 0.000002205 -0.000002597 36 1 0.000000608 0.000001341 -0.000003170 37 1 0.000000903 0.000000740 -0.000004426 38 1 -0.000000465 0.000001414 0.000001926 39 1 -0.000000290 0.000002592 0.000000487 40 1 0.000000394 -0.000002906 -0.000001014 41 1 -0.000000251 0.000002772 0.000000238 42 1 -0.000000376 -0.000004183 0.000003069 43 1 0.000000628 -0.000003403 -0.000001669 44 1 -0.000001347 0.000000439 0.000006211 45 1 0.000000386 -0.000001605 -0.000001341 46 1 -0.000000072 0.000002847 -0.000000540 47 1 0.000000133 0.000000361 -0.000000719 48 1 -0.000000342 0.000004850 0.000000076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006211 RMS 0.000001820 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 0.000000033 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= -6.82D-12 DEPred=-5.70D-12 R= 1.20D+00 Trust test= 1.20D+00 RLast= 5.34D-05 DXMaxT set to 6.31D-02 ITU= 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00093 0.00228 0.00312 0.00415 0.00613 Eigenvalues --- 0.00811 0.00992 0.01311 0.01393 0.01605 Eigenvalues --- 0.01731 0.01861 0.01913 0.02112 0.02121 Eigenvalues --- 0.02180 0.02186 0.02196 0.02221 0.02229 Eigenvalues --- 0.02231 0.02241 0.02256 0.02262 0.02284 Eigenvalues --- 0.02295 0.02315 0.02319 0.02332 0.02429 Eigenvalues --- 0.02496 0.02534 0.02544 0.03221 0.03973 Eigenvalues --- 0.04396 0.04952 0.04958 0.05228 0.05556 Eigenvalues --- 0.05673 0.05752 0.06037 0.06281 0.06442 Eigenvalues --- 0.07528 0.08045 0.08401 0.09349 0.12784 Eigenvalues --- 0.14890 0.15526 0.15661 0.15980 0.15987 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16012 Eigenvalues --- 0.16028 0.16059 0.16066 0.16605 0.17047 Eigenvalues --- 0.17982 0.19301 0.20177 0.21892 0.22144 Eigenvalues --- 0.22708 0.22858 0.23039 0.23896 0.24006 Eigenvalues --- 0.24422 0.24597 0.24746 0.24976 0.25070 Eigenvalues --- 0.25223 0.25705 0.25934 0.27172 0.27927 Eigenvalues --- 0.28298 0.29426 0.30077 0.30172 0.32122 Eigenvalues --- 0.32960 0.33364 0.33879 0.34602 0.34977 Eigenvalues --- 0.34988 0.35053 0.35275 0.35399 0.35868 Eigenvalues --- 0.35933 0.35942 0.35981 0.36023 0.36076 Eigenvalues --- 0.36163 0.36297 0.36412 0.36523 0.36806 Eigenvalues --- 0.37647 0.41528 0.41919 0.42259 0.42930 Eigenvalues --- 0.43506 0.45025 0.45585 0.46297 0.46678 Eigenvalues --- 0.47115 0.47352 0.47975 0.48126 0.48266 Eigenvalues --- 0.48512 0.49910 0.50109 0.51316 0.52466 Eigenvalues --- 0.53547 0.53761 0.55642 0.57380 0.61379 Eigenvalues --- 0.65392 0.66319 1.28610 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-2.09841928D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.66946 0.33054 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001164 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29424 -0.00000 -0.00000 -0.00000 -0.00000 3.29424 R2 3.23197 0.00000 -0.00000 0.00000 0.00000 3.23197 R3 2.55482 -0.00000 -0.00000 -0.00000 -0.00000 2.55482 R4 2.53272 -0.00000 -0.00000 -0.00000 -0.00000 2.53272 R5 2.65782 -0.00000 -0.00000 -0.00000 -0.00000 2.65782 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55153 -0.00000 -0.00000 -0.00000 -0.00000 2.55153 R8 2.73095 -0.00000 -0.00000 -0.00000 -0.00000 2.73095 R9 2.53005 -0.00000 0.00000 0.00000 0.00000 2.53005 R10 2.44772 -0.00000 0.00000 -0.00000 -0.00000 2.44772 R11 2.59991 -0.00000 -0.00000 -0.00000 -0.00000 2.59991 R12 2.49500 0.00000 0.00000 0.00000 0.00000 2.49500 R13 2.49655 0.00000 0.00000 0.00000 0.00000 2.49655 R14 2.55514 -0.00000 -0.00000 -0.00000 -0.00000 2.55513 R15 2.19128 0.00000 0.00000 -0.00000 0.00000 2.19128 R16 2.93565 -0.00000 -0.00000 -0.00000 -0.00000 2.93565 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88452 0.00000 0.00000 0.00000 0.00000 2.88452 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83490 -0.00000 0.00000 -0.00000 -0.00000 2.83490 R21 2.06058 -0.00000 0.00000 0.00000 0.00000 2.06058 R22 2.05696 -0.00000 0.00000 -0.00000 -0.00000 2.05696 R23 2.05125 -0.00000 0.00000 0.00000 0.00000 2.05125 R24 2.62683 0.00000 0.00000 0.00000 0.00000 2.62683 R25 2.63089 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05731 -0.00000 0.00000 -0.00000 -0.00000 2.05731 R28 2.05687 -0.00000 -0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 -0.00000 -0.00000 -0.00000 2.60848 R30 2.62327 0.00000 0.00000 0.00000 0.00000 2.62327 R31 2.04019 -0.00000 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0.00000 0.00000 -0.00383 D25 3.13249 -0.00000 -0.00000 -0.00000 -0.00000 3.13249 D26 0.01705 0.00000 0.00000 0.00000 0.00000 0.01705 D27 -3.13139 0.00000 0.00000 0.00000 0.00000 -3.13139 D28 -0.00810 -0.00000 -0.00000 -0.00000 -0.00000 -0.00810 D29 3.13888 0.00000 -0.00000 0.00000 0.00000 3.13888 D30 -0.92556 -0.00000 0.00000 0.00000 0.00000 -0.92556 D31 1.22931 -0.00000 0.00000 0.00000 0.00000 1.22931 D32 -3.00449 -0.00000 0.00000 0.00000 0.00000 -3.00449 D33 -2.98671 0.00000 0.00000 0.00000 0.00000 -2.98671 D34 -0.83184 0.00000 0.00000 0.00000 0.00000 -0.83184 D35 1.21754 0.00000 0.00000 0.00000 0.00000 1.21754 D36 1.16930 0.00000 0.00000 0.00000 0.00000 1.16930 D37 -2.95901 0.00000 0.00000 0.00000 0.00000 -2.95901 D38 -0.90963 0.00000 0.00000 0.00000 0.00000 -0.90963 D39 1.28794 0.00000 0.00000 0.00000 0.00000 1.28794 D40 -0.79422 0.00000 0.00000 0.00000 0.00000 -0.79422 D41 -2.89837 0.00000 0.00000 0.00000 0.00000 -2.89837 D42 -2.94956 -0.00000 0.00000 -0.00000 -0.00000 -2.94956 D43 1.25147 -0.00000 0.00000 -0.00000 0.00000 1.25147 D44 -0.85269 -0.00000 0.00000 0.00000 0.00000 -0.85269 D45 -0.83356 -0.00000 0.00000 -0.00000 -0.00000 -0.83356 D46 -2.91571 -0.00000 0.00000 -0.00000 0.00000 -2.91571 D47 1.26332 0.00000 0.00000 0.00000 0.00000 1.26332 D48 -3.04011 -0.00000 0.00000 0.00000 0.00000 -3.04011 D49 0.10113 -0.00000 0.00000 0.00000 0.00000 0.10113 D50 1.18366 0.00000 0.00000 0.00000 0.00000 1.18366 D51 -1.95829 0.00000 0.00000 0.00000 0.00000 -1.95829 D52 -0.93784 0.00000 0.00000 0.00000 0.00000 -0.93784 D53 2.20340 0.00000 0.00000 0.00000 0.00000 2.20340 D54 1.12641 -0.00000 0.00000 0.00000 0.00000 1.12641 D55 -0.97300 -0.00000 0.00000 0.00000 0.00000 -0.97300 D56 -3.06702 -0.00000 0.00000 0.00000 0.00000 -3.06702 D57 -1.04245 0.00000 0.00000 0.00000 0.00000 -1.04244 D58 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D59 1.04731 0.00000 0.00000 0.00000 0.00000 1.04731 D60 -3.11341 -0.00000 0.00000 0.00000 0.00000 -3.11341 D61 1.07037 -0.00000 0.00000 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D80 -3.13626 0.00000 0.00000 0.00000 0.00000 -3.13626 D81 0.00087 -0.00000 0.00000 -0.00000 0.00000 0.00087 D82 -3.14061 -0.00000 -0.00000 -0.00000 -0.00000 -3.14061 D83 3.13586 -0.00000 0.00000 0.00000 0.00000 3.13586 D84 -0.00562 -0.00000 0.00000 0.00000 0.00000 -0.00562 D85 0.00360 -0.00000 -0.00000 -0.00000 -0.00000 0.00360 D86 -3.13951 0.00000 -0.00000 0.00000 -0.00000 -3.13951 D87 -3.13985 -0.00000 -0.00000 -0.00000 -0.00000 -3.13985 D88 0.00023 -0.00000 -0.00000 -0.00000 -0.00000 0.00023 D89 -3.07086 -0.00000 -0.00001 -0.00000 -0.00001 -3.07087 D90 0.07043 -0.00000 -0.00001 -0.00000 -0.00001 0.07043 D91 0.07266 -0.00000 -0.00001 -0.00000 -0.00001 0.07265 D92 -3.06923 -0.00000 -0.00001 -0.00000 -0.00001 -3.06924 D93 -3.14131 -0.00000 -0.00000 -0.00000 -0.00000 -3.14131 D94 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D95 -0.00256 -0.00000 -0.00000 -0.00000 -0.00000 -0.00256 D96 3.13805 -0.00000 0.00000 0.00000 0.00000 3.13805 D97 3.13969 0.00000 -0.00000 0.00000 -0.00000 3.13969 D98 -0.00092 -0.00000 -0.00000 -0.00000 -0.00000 -0.00092 D99 -0.00202 0.00000 -0.00000 0.00000 0.00000 -0.00202 D100 3.14057 -0.00000 -0.00000 -0.00000 -0.00000 3.14057 D101 -3.13963 0.00000 0.00000 0.00000 0.00000 -3.13962 D102 0.00729 -0.00000 -0.00000 0.00000 -0.00000 0.00729 D103 0.00227 0.00000 -0.00000 0.00000 -0.00000 0.00227 D104 -3.13400 -0.00000 -0.00000 -0.00000 -0.00000 -3.13400 D105 3.14046 -0.00000 -0.00000 -0.00000 -0.00000 3.14046 D106 0.00048 -0.00000 -0.00000 -0.00000 -0.00000 0.00048 D107 -0.00142 0.00000 0.00000 -0.00000 0.00000 -0.00142 D108 -3.14141 -0.00000 0.00000 0.00000 0.00000 -3.14141 D109 -0.00169 -0.00000 0.00000 -0.00000 -0.00000 -0.00169 D110 -3.14041 -0.00000 -0.00000 -0.00000 -0.00000 -3.14041 D111 3.13466 0.00000 0.00000 0.00000 0.00000 3.13466 D112 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00406 D113 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 D114 -3.14099 -0.00000 -0.00000 0.00000 0.00000 -3.14099 D115 3.13998 -0.00000 -0.00000 -0.00000 -0.00000 3.13998 D116 -0.00103 0.00000 -0.00000 0.00000 0.00000 -0.00103 D117 0.00024 0.00000 0.00000 -0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D119 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D120 -0.00120 0.00000 0.00000 -0.00000 0.00000 -0.00120 D121 0.00059 0.00000 -0.00000 0.00000 0.00000 0.00059 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 -3.14159 0.00000 -0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000052 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-2.929884D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746894 -1.564145 2.599604 2 9 0 -3.557589 -0.955794 1.729741 3 9 0 -6.923198 -0.957228 -1.512973 4 8 0 -0.782838 0.323466 -1.210060 5 7 0 -2.190891 1.985917 0.815872 6 7 0 1.565307 -1.041178 0.233484 7 7 0 -1.983107 2.729340 -0.291927 8 7 0 -3.806810 3.454486 0.811433 9 7 0 8.667522 0.760251 -1.745537 10 6 0 -1.504053 -0.181394 -0.113207 11 6 0 -0.862956 -1.542773 0.272724 12 6 0 -1.381210 0.814032 1.059950 13 6 0 -2.968623 -0.393993 -0.487100 14 6 0 -0.774578 -2.470510 -0.935672 15 6 0 0.493553 -1.360730 0.886913 16 6 0 -3.929622 -0.773390 0.442847 17 6 0 -3.407214 -0.212912 -1.795949 18 6 0 2.658495 -0.932437 1.061723 19 6 0 -5.260533 -0.969383 0.133605 20 6 0 -4.733928 -0.399056 -2.159550 21 6 0 -3.286697 2.421450 1.449926 22 6 0 2.399190 -1.179567 2.382594 23 6 0 -5.637090 -0.774505 -1.183082 24 6 0 3.955953 -0.572926 0.480372 25 6 0 -2.977214 3.597036 -0.246714 26 6 0 5.120944 -0.527831 1.253859 27 6 0 4.037522 -0.266503 -0.881942 28 6 0 6.333094 -0.184619 0.687813 29 6 0 5.244966 0.077327 -1.459709 30 6 0 6.401456 0.120439 -0.675827 31 6 0 7.651542 0.473576 -1.265731 32 1 0 -1.516171 -1.984542 1.025814 33 1 0 -0.338939 1.115950 1.145638 34 1 0 -1.705538 0.376918 1.999100 35 1 0 -0.101742 -2.047492 -1.677229 36 1 0 -1.756318 -2.606983 -1.385996 37 1 0 -0.393789 -3.444146 -0.632765 38 1 0 -1.027180 1.259497 -1.300516 39 1 0 -2.679514 0.075265 -2.539581 40 1 0 -5.971724 -1.259370 0.891306 41 1 0 -5.066860 -0.257709 -3.176751 42 1 0 -3.654064 1.967736 2.355111 43 1 0 3.073913 -1.158364 3.220856 44 1 0 -3.099274 4.356406 -1.000720 45 1 0 5.085782 -0.767037 2.307086 46 1 0 3.137980 -0.301428 -1.477850 47 1 0 7.227706 -0.153441 1.292434 48 1 0 5.299044 0.313111 -2.512634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433432 0.000000 3 F 8.724216 4.673598 0.000000 4 O 4.518484 4.240068 6.279806 0.000000 5 N 4.941176 3.369968 6.039897 2.975022 0.000000 6 N 2.557699 5.337615 8.666710 3.075688 4.859167 7 N 5.852168 4.488468 6.283807 2.841099 1.350211 8 N 7.008596 4.511759 5.880303 4.799388 2.183554 9 N 9.328420 12.824808 15.686758 9.475590 11.223556 10 C 3.786570 2.865861 5.650521 1.406457 2.456048 11 C 2.829567 3.119052 6.344927 2.384936 3.809209 12 C 3.543315 2.884012 6.361676 2.398260 1.445155 13 C 4.970117 2.361542 4.124113 2.411447 2.822512 14 C 3.954055 4.140524 6.358367 2.807430 4.993355 15 C 1.743236 4.157654 7.805797 2.977077 4.290843 16 C 5.210249 1.351952 3.580576 3.719872 3.282699 17 C 6.197043 3.606241 3.605027 2.741956 3.624349 18 C 2.533447 6.251919 9.921619 4.310576 5.665137 19 C 6.521048 2.334063 2.340048 4.850428 4.315320 20 C 7.351625 4.101257 2.350004 4.127310 4.583478 21 C 5.785895 3.399625 5.780862 4.212644 1.338844 22 C 1.710285 5.996624 10.106027 5.029073 5.791697 23 C 7.462406 3.583536 1.340257 4.976950 4.846858 24 C 3.971362 7.626324 11.066934 5.110500 6.666627 25 C 6.971965 4.997146 6.157558 4.057041 2.084010 26 C 4.692259 8.702100 12.365318 6.453700 7.744268 27 C 4.963192 8.061124 11.000577 4.867401 6.837331 28 C 6.063305 9.975265 13.459927 7.382178 8.796928 29 C 6.277349 9.419389 12.212180 6.037990 8.007056 30 C 6.748359 10.301826 13.394349 7.206990 8.918161 31 C 8.171126 11.690191 14.646889 8.435899 10.173187 32 H 2.788371 2.391907 6.061085 3.296030 4.032849 33 H 3.236659 3.872080 7.397212 2.524755 2.072514 34 H 3.184768 2.297557 6.429508 3.339602 2.055353 35 H 4.386925 4.974145 6.909986 2.510693 5.181552 36 H 4.820643 3.959649 5.425353 3.092920 5.111928 37 H 3.909447 4.667222 7.042209 3.831388 5.900315 38 H 5.131397 4.526913 6.302542 0.971617 2.522104 39 H 6.390552 4.478974 4.486515 2.329508 3.892095 40 H 6.939092 2.573554 2.603296 5.817702 4.983200 41 H 8.298963 5.180626 2.589107 4.749577 5.407966 42 H 5.648219 2.991224 5.848481 4.863950 2.123785 43 H 2.442464 6.800094 11.063084 6.058330 6.587003 44 H 7.925166 5.990403 6.566544 4.655567 3.121599 45 H 4.421188 8.664688 12.603357 6.928218 7.921644 46 H 4.892584 7.453018 10.082589 3.979323 6.236182 47 H 6.760156 10.823936 14.448683 8.405874 9.670260 48 H 7.097968 9.901909 12.328677 6.219814 8.365187 6 7 8 9 10 6 N 0.000000 7 N 5.204239 0.000000 8 N 7.028844 2.251474 0.000000 9 N 7.589672 10.928229 13.015604 0.000000 10 C 3.206306 2.955301 4.401962 10.344667 0.000000 11 C 2.479839 4.452473 5.824867 10.010360 1.553481 12 C 3.578661 2.420384 3.594063 10.433153 1.543458 13 C 4.636228 3.280936 4.147232 11.760775 1.526420 14 C 2.980768 5.377117 6.881307 10.012340 2.539416 15 C 1.295276 4.924651 6.456402 8.845458 2.526165 16 C 5.505432 4.074056 4.245689 12.877465 2.557936 17 C 5.434206 3.598195 4.517513 12.113994 2.540598 18 C 1.375815 6.065101 7.817155 6.845020 4.389913 19 C 6.826948 4.960156 4.705675 14.160280 3.846164 20 C 6.768995 4.565292 4.953390 13.457870 3.829750 21 C 6.083705 2.197316 1.321118 12.484948 3.520795 22 C 2.309370 6.452685 7.903001 7.752184 4.739270 23 C 7.345223 5.140299 5.021193 14.397700 4.310267 24 C 2.448551 6.839140 8.751578 5.378747 5.506115 25 C 6.509847 1.320299 1.352119 12.078646 4.057654 26 C 3.734601 7.966565 9.785672 4.820140 6.773439 27 C 2.820664 6.750642 8.845724 4.820468 5.595289 28 C 4.865377 8.866241 10.773858 3.501932 7.877977 29 C 4.202123 7.787292 9.924613 3.501710 6.886891 30 C 5.056139 8.789462 10.841425 2.586251 7.931250 31 C 6.448595 9.942999 12.020577 1.159574 9.251066 32 H 3.318619 4.916823 5.905591 10.905131 2.132806 33 H 3.018506 2.715310 4.196018 9.465821 2.150647 34 H 3.978294 3.295412 3.911179 11.034928 2.194117 35 H 2.728103 5.317585 7.084682 9.208045 2.809797 36 H 4.013434 5.452042 6.765694 10.960109 2.750839 37 H 3.219115 6.383888 7.831063 10.050999 3.485424 38 H 3.790415 2.022742 4.123669 9.717744 1.926987 39 H 5.191804 3.546976 4.890729 11.395391 2.708296 40 H 7.568829 5.763585 5.187839 15.011307 4.704377 41 H 7.498611 5.172446 5.592292 13.846222 4.699438 42 H 6.387229 3.221637 2.148650 13.042040 3.915852 43 H 3.348734 7.281987 8.627169 7.722345 5.747019 44 H 7.239854 2.096559 2.144287 12.326580 4.891220 45 H 4.094963 8.303536 9.956728 5.620073 7.044624 46 H 2.439097 6.067742 8.220572 5.636901 4.839952 47 H 5.828569 9.780577 11.619339 3.483845 8.844220 48 H 4.828670 7.987454 10.189909 3.483534 7.230762 11 12 13 14 15 11 C 0.000000 12 C 2.538276 0.000000 13 C 2.516120 2.524394 0.000000 14 C 1.526016 3.890851 3.054010 0.000000 15 C 1.500162 2.876503 3.848267 2.482253 0.000000 16 C 3.166280 3.065147 1.390058 3.838597 4.484043 17 C 3.538529 3.649037 1.392207 3.573178 4.871470 18 C 3.660007 4.401065 5.861164 4.259254 2.213813 19 C 4.436982 4.368962 2.443194 4.849796 5.816367 20 C 4.712586 4.803903 2.431752 4.633061 6.126362 21 C 4.793265 2.523243 3.432193 5.994421 5.377003 22 C 3.901931 4.473840 6.137237 4.769719 2.429266 23 C 5.049946 5.066276 2.783863 5.155741 6.497178 24 C 4.919919 5.544806 6.994124 5.289983 3.574090 25 C 5.581894 3.464060 3.998271 6.491639 6.157173 26 C 6.148154 6.642003 8.275865 6.582190 4.716049 27 C 5.193921 5.856720 7.018421 5.293094 4.109246 28 C 7.334849 7.787572 9.377963 7.640680 5.960127 29 C 6.552309 7.127245 8.284392 6.557514 5.490953 30 C 7.512504 8.003992 9.386088 7.633872 6.288031 31 C 8.884210 9.333559 10.683953 8.931745 7.696451 32 H 1.090410 2.802034 2.632180 2.152569 2.108892 33 H 2.846995 1.088497 3.443980 4.169451 2.625629 34 H 2.715793 1.085477 2.893247 4.193736 3.015358 35 H 2.153254 4.161431 3.517026 1.086995 2.720449 36 H 2.163791 4.222168 2.678624 1.088683 3.432373 37 H 2.157602 4.687469 3.994299 1.088448 2.727163 38 H 3.217883 2.428082 2.676729 3.756311 3.736719 39 H 3.718465 3.897178 2.125198 3.561218 4.885826 40 H 5.153879 5.039866 3.415772 5.640482 6.466073 41 H 5.587761 5.716842 3.414000 5.323778 6.974827 42 H 4.944723 2.859080 3.758424 6.230467 5.516975 43 H 4.933376 5.329914 7.130599 5.814580 3.485183 44 H 6.436077 4.443706 4.779870 7.212158 7.011220 45 H 6.334657 6.773265 8.533468 6.910941 4.843339 46 H 4.540147 5.301675 6.187144 4.506327 3.702326 47 H 8.272174 8.666227 10.353247 8.623793 6.853525 48 H 7.012330 7.592107 8.541494 6.864710 6.119756 16 17 18 19 20 16 C 0.000000 17 C 2.366274 0.000000 18 C 6.619032 6.743652 0.000000 19 C 1.380350 2.780327 7.973316 0.000000 20 C 2.749455 1.388173 8.081400 2.420981 0.000000 21 C 3.410947 4.182115 6.837000 4.138414 4.803961 22 C 6.631851 7.218655 1.368580 7.985829 8.492446 23 C 2.357773 2.379777 8.595396 1.383271 1.382083 24 C 7.888211 7.715405 1.466497 9.231523 9.083691 25 C 4.525837 4.135304 7.347744 5.119607 4.765894 26 C 9.090147 9.062560 2.502853 10.451076 10.430074 27 C 8.092428 7.500826 2.474473 9.379723 8.864998 28 C 10.282509 10.052038 3.768516 11.633364 11.429454 29 C 9.408320 8.663574 3.750609 10.677067 10.014741 30 C 10.429839 9.878047 4.258801 11.740736 11.245803 31 C 11.772745 11.092722 5.685458 13.067591 12.448304 32 H 2.762514 3.831066 4.305352 3.980807 4.797319 33 H 4.117830 4.453439 3.631466 5.440120 5.703984 34 H 2.948166 4.200715 4.651653 4.234452 5.202658 35 H 4.557490 3.782317 4.045259 5.572661 4.940356 36 H 3.380825 2.936851 5.318460 4.155772 3.786751 37 H 4.559823 4.568873 4.300746 5.513344 5.517286 38 H 3.949192 2.842183 4.895810 4.994586 4.150749 39 H 3.343331 1.079621 6.517606 3.859906 2.142434 40 H 2.146503 3.859162 8.638091 1.078886 3.402940 41 H 3.828933 2.159408 8.837479 3.391526 1.079593 42 H 3.353574 4.695472 7.066276 4.017773 5.210564 43 H 7.544206 8.250287 2.210310 8.889872 9.512502 44 H 5.393345 4.648213 8.085632 5.858478 5.160368 45 H 9.206136 9.448436 2.733131 10.574081 10.794116 46 H 7.339129 6.553517 2.660359 8.577760 7.901973 47 H 11.206788 11.074438 4.640878 12.568403 12.452197 48 H 9.751083 8.751530 4.615183 10.961389 10.064412 21 22 23 24 25 21 C 0.000000 22 C 6.794594 0.000000 23 C 4.761428 8.801131 0.000000 24 C 7.896980 2.531793 9.738284 0.000000 25 C 2.087192 7.657344 5.202124 8.123178 0.000000 26 C 8.912077 3.017739 11.033350 1.399114 9.211210 27 C 8.142904 3.764972 9.692620 1.398731 8.033491 28 C 9.995638 4.397477 12.129860 2.417563 10.092377 29 C 9.313977 4.943836 10.918850 2.418325 9.025738 30 C 10.182033 5.202124 12.082418 2.792497 10.011509 31 C 11.437398 6.605329 13.347370 4.219174 11.124965 32 H 4.767326 4.221242 4.829636 5.677526 5.908298 33 H 3.238240 3.781112 6.088280 4.662722 3.880068 34 H 2.642303 4.406643 5.187404 5.938115 4.126742 35 H 6.316207 4.846661 5.701294 4.826435 6.494259 36 H 5.972407 5.788613 4.296457 6.344349 6.424827 37 H 6.863799 4.692701 5.909487 5.329469 7.510084 38 H 3.744394 5.590559 5.040062 5.600085 3.221369 39 H 4.667913 7.183010 3.362953 7.319131 4.212925 40 H 4.590191 8.503088 2.156423 9.959861 5.817806 41 H 5.634980 9.354038 2.137044 9.740896 5.273594 42 H 1.077114 6.822620 4.896028 8.239050 3.143603 43 H 7.510568 1.076283 9.768500 2.937854 8.441209 44 H 3.128074 8.504523 5.727129 8.733165 1.077064 45 H 8.999977 2.719129 11.276582 2.156636 9.517296 46 H 7.567193 4.027402 8.792755 2.139491 7.355903 47 H 10.826243 5.055289 13.115520 3.397025 10.980684 48 H 9.688237 5.882219 11.070214 3.398094 9.187764 26 27 28 29 30 26 C 0.000000 27 C 2.409096 0.000000 28 C 1.381126 2.782172 0.000000 29 C 2.782993 1.382010 2.421670 0.000000 30 C 2.404923 2.404244 1.399017 1.397783 0.000000 31 C 3.708784 3.708928 2.447011 2.446681 1.426677 32 H 6.798919 6.118391 8.060082 7.492803 8.367518 33 H 5.702986 5.017536 6.813010 6.248725 7.052780 34 H 6.926385 6.457332 8.164214 7.769338 8.540748 35 H 6.178762 4.575797 7.104283 5.757557 6.927794 36 H 7.654309 6.269012 8.695235 7.498595 8.630901 37 H 6.517402 5.458574 7.590744 6.699266 7.673558 38 H 6.893388 5.306137 7.759675 6.384566 7.541374 39 H 8.694886 6.926987 9.576570 7.997718 9.270363 40 H 11.122674 10.213482 12.353341 11.538118 12.548122 41 H 11.112813 9.389143 12.037405 10.459170 11.743930 42 H 9.189198 8.638914 10.351610 9.865050 10.663609 43 H 2.908089 4.307774 4.241078 5.305478 5.281290 44 H 9.823995 8.504073 10.603849 9.388692 10.407346 45 H 1.080621 3.394007 2.125333 3.863552 3.378814 46 H 3.383140 1.079584 3.861669 2.140835 3.386959 47 H 2.140117 3.862378 1.080218 3.399824 2.152151 48 H 3.863337 2.141622 3.399978 1.080356 2.150882 31 32 33 34 35 31 C 0.000000 32 H 9.764245 0.000000 33 H 8.371089 3.318627 0.000000 34 H 9.910773 2.561179 1.772614 0.000000 35 H 8.163243 3.051395 4.246434 4.686717 0.000000 36 H 9.900108 2.502385 4.719996 4.512773 1.770725 37 H 8.970872 2.478118 4.894916 4.821611 1.768288 38 H 8.714304 4.021780 2.545182 3.482325 3.454638 39 H 10.416912 4.278809 4.488001 4.651801 3.448862 40 H 13.901413 4.516184 6.118423 4.701594 6.455633 41 H 12.881945 5.766359 6.551581 6.204085 5.486737 42 H 11.964937 4.685949 3.630209 2.540511 6.708264 43 H 6.614181 5.154576 4.596368 5.166520 5.904793 44 H 11.433575 6.842563 4.767269 5.174722 7.103011 45 H 4.570259 6.834454 5.858515 6.893875 6.665189 46 H 4.584525 5.546380 4.580460 6.000750 3.685687 47 H 2.667771 8.937528 7.673788 8.976831 8.131860 48 H 2.667351 8.015422 6.768631 8.332106 5.953053 36 37 38 39 40 36 H 0.000000 37 H 1.767678 0.000000 38 H 3.935558 4.792842 0.000000 39 H 3.062270 4.609418 2.380733 0.000000 40 H 4.977129 6.181375 5.966347 4.938713 0.000000 41 H 4.436843 6.201841 4.705442 2.493247 4.286163 42 H 6.206881 6.988938 4.556943 5.337528 4.234204 43 H 6.830280 5.665700 6.565655 8.234464 9.341336 44 H 7.102165 8.264602 3.738221 4.568639 6.585413 45 H 7.989906 6.770180 7.381730 9.192359 11.158641 46 H 5.410931 4.802524 4.451572 5.925572 9.461356 47 H 9.690539 8.521873 8.767150 10.624954 13.251752 48 H 7.718446 7.075256 6.510452 7.982148 11.878120 41 42 43 44 45 41 H 0.000000 42 H 6.127813 0.000000 43 H 10.392918 7.469115 0.000000 44 H 5.467775 4.156336 9.292074 0.000000 45 H 11.550239 9.157849 2.244043 10.207173 0.000000 46 H 8.378996 8.122349 4.776639 7.799129 4.282110 47 H 13.082081 11.137395 4.688568 11.499730 2.448235 48 H 10.402829 10.324285 6.323714 9.442768 4.943875 46 47 48 46 H 0.000000 47 H 4.941886 0.000000 48 H 2.473588 4.291381 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900892 0.0620268 0.0603178 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3742124380 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3343965491 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125083.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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 3298. Iteration 1 A*A^-1 deviation from orthogonality is 3.17D-15 for 3305 2785. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 3298. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 3313 2777. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55927188 A.U. after 2 cycles NFock= 2 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 0.000000485 -0.000003302 -0.000002048 2 9 0.000000372 -0.000003334 -0.000000917 3 9 0.000000048 0.000000011 -0.000000550 4 8 -0.000000309 0.000001412 0.000000640 5 7 -0.000000595 -0.000001683 0.000003051 6 7 0.000000025 -0.000000005 -0.000001146 7 7 -0.000000890 -0.000000317 0.000003873 8 7 -0.000001113 -0.000002333 0.000004931 9 7 -0.000000427 0.000004779 0.000000384 10 6 0.000000024 -0.000000305 0.000000003 11 6 0.000000545 -0.000000633 -0.000001671 12 6 -0.000000118 -0.000001816 0.000001320 13 6 -0.000000026 -0.000000206 -0.000000151 14 6 0.000000593 0.000001033 -0.000003074 15 6 0.000000635 -0.000000924 -0.000001947 16 6 0.000000374 -0.000001692 -0.000000505 17 6 -0.000000070 0.000001420 0.000000246 18 6 0.000000319 -0.000000626 -0.000001693 19 6 0.000000288 -0.000001714 -0.000000635 20 6 -0.000000074 0.000001536 -0.000000024 21 6 -0.000000466 -0.000002879 0.000003666 22 6 0.000000578 -0.000002453 -0.000001529 23 6 0.000000097 -0.000000055 -0.000000405 24 6 0.000000199 0.000000495 -0.000000998 25 6 -0.000000940 -0.000000299 0.000005343 26 6 0.000000239 -0.000000201 -0.000001013 27 6 -0.000000011 0.000002331 -0.000000585 28 6 0.000000094 0.000000886 -0.000000678 29 6 -0.000000188 0.000003436 -0.000000211 30 6 -0.000000187 0.000002714 -0.000000308 31 6 -0.000000222 0.000003892 0.000000049 32 1 0.000000650 -0.000001803 -0.000002420 33 1 -0.000000277 -0.000001631 0.000001652 34 1 0.000000034 -0.000003135 0.000000780 35 1 0.000000392 0.000002185 -0.000002582 36 1 0.000000596 0.000001324 -0.000003192 37 1 0.000000900 0.000000729 -0.000004435 38 1 -0.000000492 0.000001406 0.000001887 39 1 -0.000000280 0.000002629 0.000000472 40 1 0.000000400 -0.000002922 -0.000001007 41 1 -0.000000248 0.000002779 0.000000242 42 1 -0.000000389 -0.000004185 0.000003055 43 1 0.000000664 -0.000003406 -0.000001589 44 1 -0.000001368 0.000000431 0.000006211 45 1 0.000000399 -0.000001622 -0.000001332 46 1 -0.000000067 0.000002864 -0.000000534 47 1 0.000000146 0.000000339 -0.000000714 48 1 -0.000000336 0.000004849 0.000000087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006211 RMS 0.000001822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000319 RMS 0.000000048 Search for a local minimum. Step number 29 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 29 DE= 4.55D-12 DEPred=-2.93D-12 R=-1.55D+00 Trust test=-1.55D+00 RLast= 2.95D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00088 0.00210 0.00324 0.00418 0.00619 Eigenvalues --- 0.00819 0.00992 0.01299 0.01393 0.01606 Eigenvalues --- 0.01753 0.01859 0.01914 0.02113 0.02120 Eigenvalues --- 0.02180 0.02186 0.02195 0.02223 0.02229 Eigenvalues --- 0.02230 0.02241 0.02256 0.02261 0.02285 Eigenvalues --- 0.02294 0.02315 0.02319 0.02332 0.02450 Eigenvalues --- 0.02493 0.02537 0.02555 0.03237 0.03971 Eigenvalues --- 0.04441 0.04941 0.04985 0.05226 0.05562 Eigenvalues --- 0.05672 0.05753 0.06037 0.06316 0.06521 Eigenvalues --- 0.07610 0.08135 0.08455 0.09355 0.12828 Eigenvalues --- 0.14912 0.15544 0.15646 0.15978 0.15987 Eigenvalues --- 0.16001 0.16001 0.16002 0.16005 0.16014 Eigenvalues --- 0.16028 0.16065 0.16070 0.16660 0.17097 Eigenvalues --- 0.17908 0.19366 0.20139 0.21976 0.22216 Eigenvalues --- 0.22618 0.22876 0.23118 0.23910 0.24053 Eigenvalues --- 0.24419 0.24558 0.24745 0.24970 0.25072 Eigenvalues --- 0.25228 0.25727 0.25974 0.27044 0.27794 Eigenvalues --- 0.28189 0.29387 0.29811 0.30264 0.31822 Eigenvalues --- 0.32989 0.33451 0.33964 0.34576 0.34982 Eigenvalues --- 0.34994 0.35057 0.35269 0.35386 0.35863 Eigenvalues --- 0.35933 0.35944 0.35979 0.36023 0.36075 Eigenvalues --- 0.36165 0.36308 0.36406 0.36490 0.36933 Eigenvalues --- 0.37783 0.41631 0.42015 0.42248 0.42929 Eigenvalues --- 0.43518 0.44978 0.45471 0.46298 0.46677 Eigenvalues --- 0.47115 0.47361 0.47985 0.48120 0.48325 Eigenvalues --- 0.48573 0.49909 0.50682 0.51305 0.52355 Eigenvalues --- 0.53653 0.53789 0.55649 0.57316 0.60989 Eigenvalues --- 0.65392 0.66183 1.28641 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-4.24154410D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.78577790D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005171 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29424 -0.00000 0.00000 0.00000 0.00000 3.29424 R2 3.23197 0.00000 0.00000 0.00000 0.00000 3.23197 R3 2.55482 -0.00000 0.00000 0.00000 0.00000 2.55482 R4 2.53272 0.00000 0.00000 0.00000 0.00000 2.53272 R5 2.65782 -0.00000 0.00000 -0.00000 -0.00000 2.65782 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55153 -0.00000 0.00000 0.00000 0.00000 2.55153 R8 2.73095 0.00000 0.00000 0.00000 0.00000 2.73095 R9 2.53005 -0.00000 0.00000 -0.00000 -0.00000 2.53005 R10 2.44772 -0.00000 0.00000 -0.00000 -0.00000 2.44772 R11 2.59991 -0.00000 0.00000 0.00000 0.00000 2.59991 R12 2.49500 0.00000 0.00000 -0.00000 -0.00000 2.49500 R13 2.49655 0.00000 0.00000 -0.00000 -0.00000 2.49655 R14 2.55513 -0.00000 0.00000 0.00000 0.00000 2.55514 R15 2.19128 -0.00000 0.00000 -0.00000 -0.00000 2.19128 R16 2.93565 0.00000 0.00000 0.00000 0.00000 2.93565 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88452 -0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83490 -0.00000 0.00000 -0.00000 -0.00000 2.83489 R21 2.06058 -0.00000 0.00000 -0.00000 -0.00000 2.06058 R22 2.05696 -0.00000 0.00000 -0.00000 -0.00000 2.05696 R23 2.05125 -0.00000 0.00000 -0.00000 -0.00000 2.05125 R24 2.62683 -0.00000 0.00000 -0.00000 -0.00000 2.62683 R25 2.63089 -0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 -0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.05731 0.00000 0.00000 0.00000 0.00000 2.05731 R28 2.05687 -0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62327 0.00000 0.00000 -0.00000 -0.00000 2.62327 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58624 0.00000 0.00000 0.00000 0.00000 2.58624 R33 2.77128 0.00000 0.00000 -0.00000 -0.00000 2.77128 R34 2.61400 0.00000 0.00000 -0.00000 -0.00000 2.61400 R35 2.03880 0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 -0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R41 2.64322 -0.00000 0.00000 -0.00000 -0.00000 2.64322 R42 2.03536 -0.00000 0.00000 -0.00000 -0.00000 2.03536 R43 2.60995 0.00000 0.00000 0.00000 0.00000 2.60995 R44 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R45 2.61162 -0.00000 0.00000 0.00000 0.00000 2.61162 R46 2.04012 -0.00000 0.00000 0.00000 0.00000 2.04012 R47 2.64376 0.00000 0.00000 -0.00000 -0.00000 2.64376 R48 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64143 -0.00000 0.00000 -0.00000 -0.00000 2.64143 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69603 0.00000 0.00000 0.00000 0.00000 2.69603 A1 1.56030 -0.00000 0.00000 -0.00000 -0.00000 1.56030 A2 1.86446 0.00000 0.00000 0.00000 0.00000 1.86446 A3 2.09305 0.00000 0.00000 -0.00000 -0.00000 2.09305 A4 1.91283 0.00000 0.00000 -0.00000 -0.00000 1.91283 A5 2.26839 -0.00000 0.00000 0.00000 0.00000 2.26839 A6 1.95332 0.00000 0.00000 0.00000 0.00000 1.95332 A7 1.79044 -0.00000 0.00000 0.00000 0.00000 1.79044 A8 1.79170 -0.00000 0.00000 -0.00000 -0.00000 1.79170 A9 1.87202 0.00000 0.00000 -0.00000 -0.00000 1.87202 A10 1.89700 0.00000 0.00000 -0.00000 -0.00000 1.89700 A11 1.92941 -0.00000 0.00000 -0.00000 -0.00000 1.92941 A12 1.92145 -0.00000 0.00000 0.00000 0.00000 1.92145 A13 1.91214 -0.00000 0.00000 0.00000 0.00000 1.91215 A14 1.93090 -0.00000 0.00000 -0.00000 -0.00000 1.93090 A15 1.93901 0.00000 0.00000 -0.00000 -0.00000 1.93901 A16 1.94823 0.00000 0.00000 -0.00000 -0.00000 1.94823 A17 1.85396 -0.00000 0.00000 0.00000 0.00000 1.85396 A18 1.92368 -0.00000 0.00000 -0.00000 -0.00000 1.92368 A19 1.91271 0.00000 0.00000 -0.00000 -0.00000 1.91271 A20 1.88398 0.00000 0.00000 0.00000 0.00000 1.88398 A21 1.92838 -0.00000 0.00000 -0.00000 -0.00000 1.92838 A22 1.90165 0.00000 0.00000 -0.00000 -0.00000 1.90165 A23 1.88102 0.00000 0.00000 -0.00000 -0.00000 1.88102 A24 1.89118 0.00000 0.00000 0.00000 0.00000 1.89118 A25 1.95426 -0.00000 0.00000 0.00000 0.00000 1.95426 A26 1.90677 -0.00000 0.00000 0.00000 0.00000 1.90677 A27 2.13823 -0.00000 0.00000 -0.00000 -0.00000 2.13823 A28 2.11114 -0.00000 0.00000 -0.00000 -0.00000 2.11114 A29 2.03381 0.00000 0.00000 0.00000 0.00000 2.03381 A30 1.91715 0.00000 0.00000 0.00000 0.00000 1.91715 A31 1.93000 0.00000 0.00000 0.00000 0.00000 1.93000 A32 1.92166 0.00000 0.00000 0.00000 0.00000 1.92166 A33 1.90157 -0.00000 0.00000 -0.00000 -0.00000 1.90157 A34 1.89802 -0.00000 0.00000 -0.00000 -0.00000 1.89802 A35 1.89490 -0.00000 0.00000 -0.00000 -0.00000 1.89490 A36 1.98687 0.00000 0.00000 -0.00000 -0.00000 1.98687 A37 2.11705 0.00000 0.00000 0.00000 0.00000 2.11706 A38 2.17925 -0.00000 0.00000 -0.00000 -0.00000 2.17925 A39 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A40 2.04814 -0.00000 0.00000 -0.00000 -0.00000 2.04814 A41 2.15970 -0.00000 0.00000 0.00000 0.00000 2.15970 A42 2.12927 0.00000 0.00000 -0.00000 -0.00000 2.12927 A43 2.06000 -0.00000 0.00000 0.00000 0.00000 2.06000 A44 2.09390 -0.00000 0.00000 -0.00000 -0.00000 2.09390 A45 2.00005 -0.00000 0.00000 -0.00000 -0.00000 2.00005 A46 2.07569 0.00000 0.00000 0.00000 0.00000 2.07569 A47 2.20744 -0.00000 0.00000 0.00000 0.00000 2.20744 A48 2.04397 -0.00000 0.00000 -0.00000 -0.00000 2.04397 A49 2.11345 0.00000 0.00000 -0.00000 -0.00000 2.11345 A50 2.12576 0.00000 0.00000 0.00000 0.00000 2.12576 A51 2.06680 -0.00000 0.00000 0.00000 0.00000 2.06680 A52 2.12230 0.00000 0.00000 -0.00000 -0.00000 2.12230 A53 2.09408 0.00000 0.00000 -0.00000 -0.00000 2.09408 A54 1.92593 0.00000 0.00000 0.00000 0.00000 1.92593 A55 2.14137 -0.00000 0.00000 -0.00000 -0.00000 2.14137 A56 2.21587 -0.00000 0.00000 -0.00000 -0.00000 2.21587 A57 1.92422 -0.00000 0.00000 0.00000 0.00000 1.92422 A58 2.10744 0.00000 0.00000 -0.00000 -0.00000 2.10744 A59 2.25153 0.00000 0.00000 0.00000 0.00000 2.25153 A60 2.06725 0.00000 0.00000 0.00000 0.00000 2.06725 A61 2.08313 0.00000 0.00000 -0.00000 -0.00000 2.08313 A62 2.13281 -0.00000 0.00000 0.00000 0.00000 2.13281 A63 2.12401 0.00000 0.00000 0.00000 0.00000 2.12401 A64 2.08449 -0.00000 0.00000 0.00000 0.00000 2.08449 A65 2.07468 0.00000 0.00000 -0.00000 -0.00000 2.07468 A66 2.00367 -0.00000 0.00000 -0.00000 -0.00000 2.00367 A67 2.12316 0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15634 0.00000 0.00000 -0.00000 -0.00000 2.15634 A69 2.10856 -0.00000 0.00000 0.00000 0.00000 2.10856 A70 2.09971 0.00000 0.00000 -0.00000 -0.00000 2.09971 A71 2.07490 0.00000 0.00000 -0.00000 -0.00000 2.07490 A72 2.10904 0.00000 0.00000 0.00000 0.00000 2.10904 A73 2.07365 -0.00000 0.00000 0.00000 0.00000 2.07365 A74 2.10049 0.00000 0.00000 -0.00000 -0.00000 2.10049 A75 2.09042 -0.00000 0.00000 0.00000 0.00000 2.09042 A76 2.09975 0.00000 0.00000 -0.00000 -0.00000 2.09975 A77 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3.13897 -0.00000 0.00000 -0.00000 -0.00000 3.13897 D120 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D121 0.00059 -0.00000 0.00000 -0.00000 -0.00000 0.00059 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D124 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000227 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-1.948176D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746904 -1.564059 2.599625 2 9 0 -3.557604 -0.955841 1.729724 3 9 0 -6.923170 -0.957267 -1.513035 4 8 0 -0.782834 0.323513 -1.210019 5 7 0 -2.190942 1.985921 0.815907 6 7 0 1.565319 -1.041161 0.233490 7 7 0 -1.983139 2.729366 -0.291875 8 7 0 -3.806896 3.454451 0.811436 9 7 0 8.667554 0.760131 -1.745588 10 6 0 -1.504058 -0.181370 -0.113182 11 6 0 -0.862945 -1.542745 0.272742 12 6 0 -1.381248 0.814045 1.059988 13 6 0 -2.968619 -0.393986 -0.487098 14 6 0 -0.774560 -2.470475 -0.935658 15 6 0 0.493564 -1.360690 0.886928 16 6 0 -3.929623 -0.773419 0.442828 17 6 0 -3.407196 -0.212882 -1.795949 18 6 0 2.658509 -0.932405 1.061726 19 6 0 -5.260526 -0.969429 0.133565 20 6 0 -4.733902 -0.399041 -2.159570 21 6 0 -3.286781 2.421417 1.449929 22 6 0 2.399201 -1.179496 2.382604 23 6 0 -5.637070 -0.774528 -1.183123 24 6 0 3.955969 -0.572923 0.480364 25 6 0 -2.977265 3.597040 -0.246679 26 6 0 5.120963 -0.527828 1.253846 27 6 0 4.037540 -0.266530 -0.881957 28 6 0 6.333117 -0.184648 0.687788 29 6 0 5.244986 0.077269 -1.459735 30 6 0 6.401480 0.120380 -0.675858 31 6 0 7.651570 0.473484 -1.265774 32 1 0 -1.516153 -1.984524 1.025831 33 1 0 -0.338983 1.115979 1.145695 34 1 0 -1.705585 0.376918 1.999128 35 1 0 -0.101736 -2.047443 -1.677218 36 1 0 -1.756301 -2.606961 -1.385977 37 1 0 -0.393754 -3.444106 -0.632758 38 1 0 -1.027182 1.259543 -1.300465 39 1 0 -2.679491 0.075323 -2.539565 40 1 0 -5.971722 -1.259445 0.891251 41 1 0 -5.066823 -0.257676 -3.176772 42 1 0 -3.654168 1.967680 2.355094 43 1 0 3.073925 -1.158274 3.220866 44 1 0 -3.099317 4.356420 -1.000676 45 1 0 5.085802 -0.767013 2.307078 46 1 0 3.137995 -0.301455 -1.477862 47 1 0 7.227731 -0.153471 1.292407 48 1 0 5.299065 0.313029 -2.512665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433446 0.000000 3 F 8.724231 4.673598 0.000000 4 O 4.518453 4.240069 6.279805 0.000000 5 N 4.941148 3.369984 6.039893 2.975020 0.000000 6 N 2.557698 5.337634 8.666709 3.075691 4.859211 7 N 5.852128 4.488491 6.283821 2.841100 1.350212 8 N 7.008577 4.511771 5.880272 4.799376 2.183554 9 N 9.328421 12.824852 15.686753 9.475616 11.223669 10 C 3.786553 2.865861 5.650521 1.406457 2.456047 11 C 2.829568 3.119044 6.344928 2.384935 3.809211 12 C 3.543288 2.884020 6.361674 2.398260 1.445155 13 C 4.970114 2.361542 4.124113 2.411447 2.822509 14 C 3.954070 4.140496 6.358346 2.807438 4.993353 15 C 1.743236 4.157664 7.805800 2.977065 4.290853 16 C 5.210258 1.351953 3.580577 3.719871 3.282706 17 C 6.197039 3.606241 3.605027 2.741954 3.624335 18 C 2.533448 6.251946 9.921622 4.310568 5.665177 19 C 6.521062 2.334063 2.340048 4.850428 4.315326 20 C 7.351628 4.101257 2.350004 4.127308 4.583465 21 C 5.785882 3.399633 5.780830 4.212633 1.338844 22 C 1.710285 5.996650 10.106038 5.029048 5.791703 23 C 7.462416 3.583535 1.340257 4.976949 4.846854 24 C 3.971363 7.626356 11.066934 5.110503 6.666692 25 C 6.971931 4.997169 6.157560 4.057035 2.084010 26 C 4.692259 8.702137 12.365323 6.453699 7.744333 27 C 4.963193 8.061156 11.000570 4.867420 6.837416 28 C 6.063305 9.975306 13.459930 7.382185 8.797009 29 C 6.277349 9.419425 12.212172 6.038014 8.007155 30 C 6.748360 10.301866 13.394345 7.207007 8.918258 31 C 8.171127 11.690234 14.646885 8.435921 10.173293 32 H 2.788377 2.391898 6.061100 3.296031 4.032846 33 H 3.236614 3.872086 7.397210 2.524756 2.072513 34 H 3.184758 2.297564 6.429505 3.339603 2.055353 35 H 4.386940 4.974120 6.909950 2.510697 5.181552 36 H 4.820654 3.959606 5.425327 3.092940 5.111924 37 H 3.909473 4.667197 7.042196 3.831392 5.900315 38 H 5.131356 4.526921 6.302548 0.971617 2.522101 39 H 6.390542 4.478974 4.486515 2.329506 3.892076 40 H 6.939111 2.573554 2.603297 5.817702 4.983210 41 H 8.298966 5.180626 2.589106 4.749575 5.407949 42 H 5.648221 2.991219 5.848429 4.863937 2.123785 43 H 2.442464 6.800122 11.063098 6.058302 6.587004 44 H 7.925128 5.990428 6.566555 4.655563 3.121600 45 H 4.421188 8.664725 12.603367 6.928210 7.921694 46 H 4.892585 7.453045 10.082578 3.979349 6.236267 47 H 6.760156 10.823978 14.448689 8.405879 9.670339 48 H 7.097968 9.901943 12.328664 6.219847 8.365295 6 7 8 9 10 6 N 0.000000 7 N 5.204271 0.000000 8 N 7.028887 2.251474 0.000000 9 N 7.589673 10.928331 13.015745 0.000000 10 C 3.206322 2.955306 4.401952 10.344702 0.000000 11 C 2.479838 4.452477 5.824861 10.010360 1.553481 12 C 3.578707 2.420384 3.594063 10.433244 1.543457 13 C 4.636235 3.280946 4.147212 11.760795 1.526420 14 C 2.980751 5.377123 6.881290 10.012308 2.539416 15 C 1.295275 4.924651 6.456411 8.845458 2.526165 16 C 5.505442 4.074075 4.245683 12.877492 2.557935 17 C 5.434205 3.598194 4.517472 12.113995 2.540597 18 C 1.375815 6.065121 7.817200 6.845021 4.389923 19 C 6.826954 4.960177 4.705664 14.160297 3.846164 20 C 6.768991 4.565295 4.953345 13.457863 3.829749 21 C 6.083753 2.197316 1.321118 12.485084 3.520784 22 C 2.309369 6.452669 7.903017 7.752185 4.739266 23 C 7.345222 5.140312 5.021162 14.397701 4.310266 24 C 2.448551 6.839186 8.751652 5.378748 5.506133 25 C 6.509881 1.320299 1.352119 12.078766 4.057653 26 C 3.734601 7.966607 9.785752 4.820140 6.773456 27 C 2.820665 6.750715 8.845815 4.820469 5.595317 28 C 4.865377 8.866302 10.773959 3.501932 7.877999 29 C 4.202124 7.787381 9.924724 3.501711 6.886922 30 C 5.056139 8.789544 10.841541 2.586251 7.931279 31 C 6.448596 9.943093 12.020707 1.159574 9.251098 32 H 3.318616 4.916826 5.905584 10.905127 2.132806 33 H 3.018566 2.715303 4.196022 9.465931 2.150648 34 H 3.978346 3.295412 3.911181 11.035024 2.194118 35 H 2.728091 5.317589 7.084663 9.208018 2.809794 36 H 4.013423 5.452055 6.765670 10.960081 2.750841 37 H 3.219084 6.383894 7.831049 10.050935 3.485424 38 H 3.790425 2.022743 4.123659 9.717790 1.926988 39 H 5.191800 3.546965 4.890681 11.395384 2.708296 40 H 7.568837 5.763610 5.187838 15.011329 4.704376 41 H 7.498604 5.172443 5.592237 13.846203 4.699437 42 H 6.387282 3.221637 2.148650 13.042185 3.915837 43 H 3.348735 7.281963 8.627183 7.722346 5.747012 44 H 7.239882 2.096559 2.144286 12.326696 4.891221 45 H 4.094963 8.303562 9.956796 5.620073 7.044635 46 H 2.439098 6.067820 8.220658 5.636902 4.839982 47 H 5.828568 9.780635 11.619442 3.483844 8.844241 48 H 4.828671 7.987558 10.190030 3.483536 7.230797 11 12 13 14 15 11 C 0.000000 12 C 2.538277 0.000000 13 C 2.516121 2.524392 0.000000 14 C 1.526016 3.890853 3.053998 0.000000 15 C 1.500162 2.876516 3.848269 2.482253 0.000000 16 C 3.166276 3.065149 1.390058 3.838573 4.484049 17 C 3.538535 3.649030 1.392207 3.573177 4.871470 18 C 3.660007 4.401105 5.861170 4.259245 2.213814 19 C 4.436979 4.368963 2.443194 4.849770 5.816373 20 C 4.712590 4.803896 2.431752 4.633054 6.126363 21 C 4.793259 2.523243 3.432170 5.994404 5.377017 22 C 3.901931 4.473848 6.137240 4.769722 2.429266 23 C 5.049947 5.066273 2.783863 5.155723 6.497181 24 C 4.919918 5.544865 6.994134 5.289965 3.574090 25 C 5.581894 3.464060 3.998270 6.491636 6.157175 26 C 6.148153 6.642060 8.275877 6.582173 4.716049 27 C 5.193920 5.856795 7.018434 5.293067 4.109246 28 C 7.334848 7.787640 9.377978 7.640658 5.960127 29 C 6.552309 7.127329 8.284408 6.557484 5.490953 30 C 7.512503 8.004073 9.386104 7.633844 6.288032 31 C 8.884209 9.333646 10.683971 8.931715 7.696452 32 H 1.090410 2.802027 2.632190 2.152568 2.108892 33 H 2.846998 1.088497 3.443978 4.169461 2.625640 34 H 2.715797 1.085477 2.893245 4.193736 3.015381 35 H 2.153254 4.161437 3.517005 1.086995 2.720451 36 H 2.163791 4.222167 2.678611 1.088683 3.432373 37 H 2.157602 4.687471 3.994294 1.088449 2.727160 38 H 3.217883 2.428079 2.676733 3.756319 3.736706 39 H 3.718475 3.897169 2.125198 3.561231 4.885823 40 H 5.153874 5.039870 3.415772 5.640451 6.466080 41 H 5.587767 5.716834 3.414000 5.323776 6.974827 42 H 4.944714 2.859080 3.758390 6.230442 5.516995 43 H 4.933376 5.329916 7.130601 5.814585 3.485184 44 H 6.436078 4.443706 4.779875 7.212158 7.011219 45 H 6.334657 6.773309 8.533479 6.910930 4.843338 46 H 4.540147 5.301752 6.187157 4.506298 3.702327 47 H 8.272173 8.666293 10.353262 8.623772 6.853525 48 H 7.012329 7.592197 8.541510 6.864675 6.119756 16 17 18 19 20 16 C 0.000000 17 C 2.366274 0.000000 18 C 6.619048 6.743649 0.000000 19 C 1.380351 2.780328 7.973329 0.000000 20 C 2.749455 1.388173 8.081397 2.420981 0.000000 21 C 3.410935 4.182076 6.837053 4.138396 4.803918 22 C 6.631866 7.218650 1.368581 7.985846 8.492445 23 C 2.357773 2.379777 8.595400 1.383271 1.382083 24 C 7.888229 7.715402 1.466496 9.231537 9.083686 25 C 4.525850 4.135286 7.347771 5.119621 4.765878 26 C 9.090169 9.062557 2.502853 10.451094 10.430071 27 C 8.092445 7.500823 2.474473 9.379733 8.864990 28 C 10.282533 10.052037 3.768516 11.633383 11.429450 29 C 9.408340 8.663573 3.750609 10.677077 10.014732 30 C 10.429862 9.878046 4.258801 11.740751 11.245796 31 C 11.772770 11.092722 5.685458 13.067608 12.448296 32 H 2.762518 3.831084 4.305351 3.980815 4.797338 33 H 4.117832 4.453434 3.631513 5.440121 5.703979 34 H 2.948167 4.200709 4.651705 4.234452 5.202652 35 H 4.557461 3.782298 4.045254 5.572627 4.940329 36 H 3.380788 2.936860 5.318453 4.155732 3.786749 37 H 4.559805 4.568879 4.300725 5.513325 5.517287 38 H 3.949199 2.842184 4.895804 4.994594 4.150752 39 H 3.343331 1.079621 6.517596 3.859906 2.142434 40 H 2.146503 3.859162 8.638108 1.078886 3.402941 41 H 3.828933 2.159408 8.837471 3.391526 1.079593 42 H 3.353545 4.695424 7.066341 4.017735 5.210508 43 H 7.544222 8.250281 2.210311 8.889891 9.512502 44 H 5.393363 4.648202 8.085650 5.858499 5.160360 45 H 9.206158 9.448434 2.733131 10.574102 10.794116 46 H 7.339143 6.553514 2.660359 8.577765 7.901963 47 H 11.206813 11.074437 4.640877 12.568424 12.452193 48 H 9.751102 8.751528 4.615183 10.961396 10.064400 21 22 23 24 25 21 C 0.000000 22 C 6.794620 0.000000 23 C 4.761395 8.801140 0.000000 24 C 7.897060 2.531793 9.738287 0.000000 25 C 2.087192 7.657338 5.202125 8.123233 0.000000 26 C 8.912164 3.017740 11.033357 1.399114 9.211266 27 C 8.142998 3.764972 9.692617 1.398731 8.033569 28 C 9.995742 4.397478 12.129865 2.417564 10.092452 29 C 9.314088 4.943836 10.918847 2.418325 9.025836 30 C 10.182148 5.202125 12.082419 2.792498 10.011604 31 C 11.437526 6.605330 13.347371 4.219174 11.125074 32 H 4.767316 4.221245 4.829650 5.677524 5.908299 33 H 3.238246 3.781112 6.088278 4.662796 3.880064 34 H 2.642306 4.406671 5.187400 5.938184 4.126743 35 H 6.316191 4.846667 5.701260 4.826421 6.494251 36 H 5.972380 5.788615 4.296432 6.344334 6.424826 37 H 6.863786 4.692704 5.909476 5.329431 7.510082 38 H 3.744384 5.590529 5.040068 5.600096 3.221364 39 H 4.667871 7.182996 3.362953 7.319120 4.212895 40 H 4.590183 8.503111 2.156424 9.959879 5.817827 41 H 5.634932 9.354034 2.137044 9.740883 5.273570 42 H 1.077114 6.822665 4.895977 8.239142 3.143603 43 H 7.510592 1.076283 9.768511 2.937855 8.441195 44 H 3.128074 8.504508 5.727138 8.733210 1.077063 45 H 9.000052 2.719130 11.276592 2.156636 9.517336 46 H 7.567280 4.027402 8.792749 2.139491 7.355982 47 H 10.826349 5.055290 13.115528 3.397025 10.980759 48 H 9.688354 5.882219 11.070208 3.398094 9.187875 26 27 28 29 30 26 C 0.000000 27 C 2.409095 0.000000 28 C 1.381126 2.782172 0.000000 29 C 2.782993 1.382010 2.421670 0.000000 30 C 2.404924 2.404244 1.399017 1.397783 0.000000 31 C 3.708785 3.708929 2.447011 2.446682 1.426677 32 H 6.798917 6.118387 8.060079 7.492799 8.367514 33 H 5.703053 5.017634 6.813092 6.248832 7.052880 34 H 6.926454 6.457411 8.164293 7.769425 8.540835 35 H 6.178750 4.575772 7.104266 5.757529 6.927770 36 H 7.654295 6.268991 8.695216 7.498570 8.630878 37 H 6.517366 5.458521 7.590699 6.699206 7.673502 38 H 6.893395 5.306171 7.759693 6.384609 7.541408 39 H 8.694875 6.926978 9.576560 7.997711 9.270354 40 H 11.122698 10.213494 12.353366 11.538132 12.548142 41 H 11.112802 9.389126 12.037392 10.459150 11.743912 42 H 9.189300 8.639014 10.351728 9.865167 10.663735 43 H 2.908091 4.307774 4.241081 5.305478 5.281292 44 H 9.824040 8.504145 10.603915 9.388785 10.407434 45 H 1.080621 3.394006 2.125334 3.863551 3.378814 46 H 3.383140 1.079584 3.861669 2.140835 3.386958 47 H 2.140117 3.862378 1.080218 3.399824 2.152151 48 H 3.863337 2.141622 3.399978 1.080356 2.150881 31 32 33 34 35 31 C 0.000000 32 H 9.764241 0.000000 33 H 8.371196 3.318617 0.000000 34 H 9.910865 2.561172 1.772614 0.000000 35 H 8.163217 3.051395 4.246453 4.686723 0.000000 36 H 9.900082 2.502382 4.720004 4.512764 1.770725 37 H 8.970812 2.478120 4.894923 4.821613 1.768287 38 H 8.714345 4.021781 2.545177 3.482323 3.454642 39 H 10.416904 4.278829 4.487993 4.651794 3.448855 40 H 13.901435 4.516187 6.118425 4.701596 6.455595 41 H 12.881927 5.766380 6.551574 6.204078 5.486713 42 H 11.965075 4.685933 3.630219 2.540514 6.708244 43 H 6.614183 5.154579 4.596358 5.166543 5.904801 44 H 11.433680 6.842567 4.767265 5.174723 7.103004 45 H 4.570259 6.834452 5.858563 6.893935 6.665183 46 H 4.584525 5.546377 4.580562 6.000826 3.685658 47 H 2.667771 8.937524 7.673865 8.976909 8.131844 48 H 2.667351 8.015417 6.768746 8.332195 5.953021 36 37 38 39 40 36 H 0.000000 37 H 1.767678 0.000000 38 H 3.935579 4.792847 0.000000 39 H 3.062302 4.609435 2.380729 0.000000 40 H 4.977081 6.181349 5.966356 4.938713 0.000000 41 H 4.436851 6.201848 4.705442 2.493246 4.286163 42 H 6.206840 6.988919 4.556932 5.337481 4.234175 43 H 6.830284 5.665709 6.565619 8.234448 9.341364 44 H 7.102171 8.264602 3.738218 4.568613 6.585442 45 H 7.989896 6.770155 7.381725 9.192347 11.158669 46 H 5.410909 4.802469 4.451615 5.925565 9.461363 47 H 9.690521 8.521830 8.767165 10.624943 13.251780 48 H 7.718417 7.075190 6.510508 7.982142 11.878130 41 42 43 44 45 41 H 0.000000 42 H 6.127753 0.000000 43 H 10.392913 7.469162 0.000000 44 H 5.467757 4.156336 9.292050 0.000000 45 H 11.550231 9.157943 2.244046 10.207202 0.000000 46 H 8.378977 8.122438 4.776640 7.799203 4.282110 47 H 13.082068 11.137518 4.688571 11.499795 2.448235 48 H 10.402807 10.324405 6.323714 9.442878 4.943874 46 47 48 46 H 0.000000 47 H 4.941885 0.000000 48 H 2.473587 4.291380 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900903 0.0620263 0.0603176 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3729939242 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3331780180 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125083.chk" B after Tr= 0.000001 -0.000002 -0.000004 Rot= 1.000000 0.000002 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1490. Iteration 1 A*A^-1 deviation from orthogonality is 3.94D-15 for 808 239. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1490. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 3315 2912. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55927188 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 0.000000737 -0.000003302 -0.000002090 2 9 0.000000384 -0.000003292 -0.000000774 3 9 0.000000322 0.000000045 -0.000000407 4 8 -0.000000023 0.000001289 0.000000607 5 7 -0.000000423 -0.000002016 0.000002483 6 7 0.000000801 0.000000324 -0.000001702 7 7 -0.000000492 -0.000000041 0.000004149 8 7 -0.000000685 -0.000001859 0.000005128 9 7 -0.000000354 0.000004839 0.000000292 10 6 0.000000169 -0.000000268 -0.000000047 11 6 0.000000170 -0.000000387 -0.000001962 12 6 -0.000000290 -0.000001511 0.000001426 13 6 -0.000000018 -0.000000196 -0.000000129 14 6 0.000000611 0.000000788 -0.000003212 15 6 0.000000257 -0.000001167 -0.000001366 16 6 -0.000000123 -0.000001877 -0.000000411 17 6 -0.000000218 0.000001372 -0.000000010 18 6 0.000000028 -0.000000801 -0.000000962 19 6 0.000000518 -0.000001621 -0.000000612 20 6 -0.000000183 0.000001445 0.000000130 21 6 -0.000000588 -0.000002790 0.000003911 22 6 0.000000682 -0.000002492 -0.000001688 23 6 -0.000000111 0.000000002 -0.000000700 24 6 0.000000338 0.000000493 -0.000000870 25 6 -0.000001629 -0.000000903 0.000005152 26 6 0.000000307 -0.000000231 -0.000000996 27 6 -0.000000078 0.000002374 -0.000000843 28 6 0.000000022 0.000000837 -0.000000434 29 6 -0.000000284 0.000003406 -0.000000254 30 6 -0.000000037 0.000002770 -0.000000387 31 6 -0.000000369 0.000003843 0.000000220 32 1 0.000000561 -0.000001798 -0.000002328 33 1 -0.000000252 -0.000001603 0.000001709 34 1 0.000000039 -0.000003275 0.000000716 35 1 0.000000454 0.000002253 -0.000002626 36 1 0.000000644 0.000001366 -0.000003123 37 1 0.000000902 0.000000763 -0.000004404 38 1 -0.000000564 0.000001418 0.000001963 39 1 -0.000000275 0.000002580 0.000000520 40 1 0.000000387 -0.000002887 -0.000001019 41 1 -0.000000248 0.000002768 0.000000227 42 1 -0.000000409 -0.000004203 0.000003098 43 1 0.000000513 -0.000003387 -0.000001887 44 1 -0.000001307 0.000000415 0.000006176 45 1 0.000000382 -0.000001588 -0.000001397 46 1 -0.000000059 0.000002853 -0.000000540 47 1 0.000000134 0.000000366 -0.000000733 48 1 -0.000000348 0.000004885 0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006176 RMS 0.000001826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000479 RMS 0.000000093 Search for a local minimum. Step number 30 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 30 DE= 1.00D-11 DEPred=-1.95D-11 R=-5.14D-01 Trust test=-5.14D-01 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00087 0.00248 0.00341 0.00401 0.00625 Eigenvalues --- 0.00810 0.00988 0.01260 0.01395 0.01606 Eigenvalues --- 0.01733 0.01863 0.01918 0.02113 0.02121 Eigenvalues --- 0.02180 0.02185 0.02197 0.02223 0.02228 Eigenvalues --- 0.02232 0.02241 0.02256 0.02261 0.02284 Eigenvalues --- 0.02295 0.02315 0.02320 0.02332 0.02451 Eigenvalues --- 0.02496 0.02538 0.02594 0.03227 0.03964 Eigenvalues --- 0.04423 0.04959 0.04975 0.05220 0.05560 Eigenvalues --- 0.05670 0.05751 0.06040 0.06316 0.06502 Eigenvalues --- 0.07595 0.08061 0.08422 0.09340 0.12791 Eigenvalues --- 0.14752 0.15514 0.15615 0.15978 0.15988 Eigenvalues --- 0.16001 0.16001 0.16002 0.16005 0.16013 Eigenvalues --- 0.16029 0.16060 0.16066 0.16597 0.17123 Eigenvalues --- 0.17867 0.19363 0.20148 0.21922 0.22139 Eigenvalues --- 0.22555 0.22843 0.23034 0.23830 0.24009 Eigenvalues --- 0.24424 0.24576 0.24734 0.24976 0.25072 Eigenvalues --- 0.25242 0.25729 0.25947 0.27005 0.27824 Eigenvalues --- 0.28284 0.29422 0.29843 0.30270 0.31922 Eigenvalues --- 0.33013 0.33374 0.33949 0.34601 0.34978 Eigenvalues --- 0.34992 0.35054 0.35264 0.35405 0.35856 Eigenvalues --- 0.35935 0.35944 0.35979 0.36021 0.36075 Eigenvalues --- 0.36163 0.36301 0.36442 0.36498 0.36818 Eigenvalues --- 0.37725 0.41565 0.41953 0.42241 0.42939 Eigenvalues --- 0.43515 0.44918 0.45474 0.46291 0.46611 Eigenvalues --- 0.47094 0.47366 0.47968 0.48127 0.48305 Eigenvalues --- 0.48536 0.49922 0.50263 0.51325 0.52364 Eigenvalues --- 0.53585 0.53768 0.55647 0.57337 0.61158 Eigenvalues --- 0.65347 0.66401 1.28586 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-1.44629853D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.73322604D-04 Quartic linear search produced a step of -0.55284. Iteration 1 RMS(Cart)= 0.00002355 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29424 -0.00000 -0.00000 0.00000 -0.00000 3.29424 R2 3.23197 -0.00000 -0.00000 0.00000 0.00000 3.23197 R3 2.55482 0.00000 -0.00000 -0.00000 -0.00000 2.55482 R4 2.53272 -0.00000 -0.00000 -0.00000 -0.00000 2.53272 R5 2.65782 0.00000 0.00000 -0.00000 0.00000 2.65782 R6 1.83609 -0.00000 0.00000 -0.00000 0.00000 1.83609 R7 2.55153 -0.00000 -0.00000 -0.00000 -0.00000 2.55153 R8 2.73095 -0.00000 -0.00000 -0.00000 -0.00000 2.73095 R9 2.53005 0.00000 0.00000 0.00000 0.00000 2.53005 R10 2.44772 0.00000 0.00000 -0.00000 0.00000 2.44772 R11 2.59991 -0.00000 -0.00000 -0.00000 -0.00000 2.59991 R12 2.49500 0.00000 0.00000 0.00000 0.00000 2.49500 R13 2.49655 0.00000 0.00000 0.00000 0.00000 2.49655 R14 2.55514 -0.00000 -0.00000 -0.00000 -0.00000 2.55514 R15 2.19128 0.00000 0.00000 0.00000 0.00000 2.19128 R16 2.93565 -0.00000 -0.00000 -0.00000 -0.00000 2.93565 R17 2.91671 0.00000 0.00000 -0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88452 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83489 0.00000 0.00000 0.00000 0.00000 2.83490 R21 2.06058 0.00000 0.00000 0.00000 0.00000 2.06058 R22 2.05696 0.00000 0.00000 -0.00000 0.00000 2.05696 R23 2.05125 -0.00000 0.00000 -0.00000 0.00000 2.05125 R24 2.62683 0.00000 0.00000 0.00000 0.00000 2.62683 R25 2.63089 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05731 -0.00000 -0.00000 -0.00000 -0.00000 2.05731 R28 2.05687 -0.00000 -0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 -0.00000 -0.00000 -0.00000 2.60848 R30 2.62327 0.00000 0.00000 0.00000 0.00000 2.62327 R31 2.04019 -0.00000 -0.00000 -0.00000 -0.00000 2.04019 R32 2.58624 -0.00000 -0.00000 -0.00000 -0.00000 2.58624 R33 2.77128 0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61400 0.00000 0.00000 0.00000 0.00000 2.61400 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 -0.00000 -0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03545 0.00000 -0.00000 0.00000 -0.00000 2.03545 R39 2.03388 -0.00000 -0.00000 -0.00000 -0.00000 2.03388 R40 2.64394 -0.00000 -0.00000 0.00000 0.00000 2.64394 R41 2.64322 0.00000 0.00000 0.00000 0.00000 2.64322 R42 2.03536 -0.00000 0.00000 -0.00000 0.00000 2.03536 R43 2.60995 -0.00000 -0.00000 -0.00000 -0.00000 2.60995 R44 2.04208 -0.00000 -0.00000 -0.00000 -0.00000 2.04208 R45 2.61162 -0.00000 -0.00000 -0.00000 -0.00000 2.61162 R46 2.04012 -0.00000 -0.00000 -0.00000 -0.00000 2.04012 R47 2.64376 0.00000 0.00000 0.00000 0.00000 2.64376 R48 2.04132 -0.00000 -0.00000 0.00000 0.00000 2.04132 R49 2.64143 0.00000 0.00000 0.00000 0.00000 2.64143 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69603 -0.00000 -0.00000 -0.00000 -0.00000 2.69603 A1 1.56030 0.00000 0.00000 0.00000 0.00000 1.56030 A2 1.86446 -0.00000 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-0.00000 -3.13993 D119 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D120 -0.00120 -0.00000 -0.00000 0.00000 0.00000 -0.00120 D121 0.00059 0.00000 0.00000 -0.00000 0.00000 0.00059 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 -3.14159 -0.00000 -0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000103 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-3.162825D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746898 -1.564097 2.599614 2 9 0 -3.557598 -0.955821 1.729730 3 9 0 -6.923184 -0.957248 -1.513008 4 8 0 -0.782836 0.323493 -1.210038 5 7 0 -2.190919 1.985918 0.815893 6 7 0 1.565314 -1.041171 0.233485 7 7 0 -1.983128 2.729352 -0.291897 8 7 0 -3.806853 3.454470 0.811445 9 7 0 8.667541 0.760184 -1.745564 10 6 0 -1.504056 -0.181381 -0.113195 11 6 0 -0.862950 -1.542758 0.272731 12 6 0 -1.381231 0.814037 1.059971 13 6 0 -2.968621 -0.393989 -0.487100 14 6 0 -0.774568 -2.470490 -0.935668 15 6 0 0.493559 -1.360709 0.886919 16 6 0 -3.929623 -0.773407 0.442835 17 6 0 -3.407205 -0.212895 -1.795950 18 6 0 2.658503 -0.932420 1.061723 19 6 0 -5.260530 -0.969409 0.133582 20 6 0 -4.733915 -0.399047 -2.159562 21 6 0 -3.286739 2.421434 1.449935 22 6 0 2.399195 -1.179527 2.382598 23 6 0 -5.637080 -0.774517 -1.183106 24 6 0 3.955962 -0.572925 0.480367 25 6 0 -2.977243 3.597039 -0.246689 26 6 0 5.120952 -0.527819 1.253855 27 6 0 4.037535 -0.266530 -0.881954 28 6 0 6.333104 -0.184625 0.687803 29 6 0 5.244981 0.077283 -1.459726 30 6 0 6.401470 0.120406 -0.675844 31 6 0 7.651559 0.473525 -1.265753 32 1 0 -1.516161 -1.984534 1.025820 33 1 0 -0.338964 1.115964 1.145670 34 1 0 -1.705564 0.376915 1.999115 35 1 0 -0.101741 -2.047462 -1.677227 36 1 0 -1.756309 -2.606972 -1.385988 37 1 0 -0.393768 -3.444123 -0.632766 38 1 0 -1.027183 1.259523 -1.300488 39 1 0 -2.679502 0.075298 -2.539573 40 1 0 -5.971724 -1.259411 0.891274 41 1 0 -5.066841 -0.257689 -3.176764 42 1 0 -3.654113 1.967709 2.355111 43 1 0 3.073918 -1.158313 3.220861 44 1 0 -3.099301 4.356414 -1.000690 45 1 0 5.085788 -0.767004 2.307086 46 1 0 3.137993 -0.301462 -1.477862 47 1 0 7.227716 -0.153438 1.292425 48 1 0 5.299062 0.313046 -2.512655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433439 0.000000 3 F 8.724224 4.673598 0.000000 4 O 4.518465 4.240069 6.279806 0.000000 5 N 4.941157 3.369976 6.039895 2.975021 0.000000 6 N 2.557699 5.337627 8.666711 3.075690 4.859193 7 N 5.852143 4.488478 6.283811 2.841099 1.350211 8 N 7.008581 4.511768 5.880294 4.799385 2.183554 9 N 9.328421 12.824834 15.686757 9.475606 11.223620 10 C 3.786559 2.865862 5.650521 1.406457 2.456047 11 C 2.829567 3.119049 6.344928 2.384935 3.809210 12 C 3.543297 2.884016 6.361675 2.398260 1.445155 13 C 4.970114 2.361542 4.124113 2.411448 2.822511 14 C 3.954064 4.140510 6.358356 2.807434 4.993354 15 C 1.743236 4.157660 7.805799 2.977070 4.290848 16 C 5.210253 1.351952 3.580576 3.719872 3.282702 17 C 6.197040 3.606242 3.605027 2.741956 3.624342 18 C 2.533447 6.251935 9.921621 4.310571 5.665158 19 C 6.521055 2.334063 2.340048 4.850428 4.315323 20 C 7.351626 4.101257 2.350004 4.127310 4.583472 21 C 5.785883 3.399633 5.780852 4.212641 1.338844 22 C 1.710285 5.996638 10.106033 5.029058 5.791697 23 C 7.462411 3.583536 1.340257 4.976950 4.846856 24 C 3.971362 7.626342 11.066935 5.110502 6.666663 25 C 6.971943 4.997157 6.157559 4.057039 2.084010 26 C 4.692258 8.702119 12.365320 6.453697 7.744298 27 C 4.963193 8.061145 11.000576 4.867416 6.837386 28 C 6.063305 9.975287 13.459929 7.382180 8.796968 29 C 6.277349 9.419412 12.212179 6.038007 8.007118 30 C 6.748359 10.301849 13.394349 7.207001 8.918216 31 C 8.171126 11.690216 14.646889 8.435913 10.173247 32 H 2.788374 2.391903 6.061094 3.296030 4.032847 33 H 3.236630 3.872083 7.397211 2.524756 2.072513 34 H 3.184760 2.297560 6.429506 3.339602 2.055353 35 H 4.386935 4.974132 6.909965 2.510694 5.181551 36 H 4.820649 3.959626 5.425340 3.092932 5.111927 37 H 3.909463 4.667211 7.042204 3.831390 5.900315 38 H 5.131373 4.526917 6.302544 0.971617 2.522103 39 H 6.390545 4.478974 4.486515 2.329508 3.892086 40 H 6.939102 2.573554 2.603297 5.817702 4.983205 41 H 8.298964 5.180626 2.589107 4.749577 5.407958 42 H 5.648215 2.991228 5.848465 4.863946 2.123785 43 H 2.442464 6.800109 11.063091 6.058313 6.587000 44 H 7.925142 5.990415 6.566548 4.655565 3.121599 45 H 4.421187 8.664705 12.603361 6.928210 7.921660 46 H 4.892585 7.453038 10.082587 3.979346 6.236243 47 H 6.760155 10.823957 14.448686 8.405874 9.670295 48 H 7.097968 9.901933 12.328675 6.219839 8.365258 6 7 8 9 10 6 N 0.000000 7 N 5.204258 0.000000 8 N 7.028869 2.251474 0.000000 9 N 7.589673 10.928289 13.015682 0.000000 10 C 3.206316 2.955302 4.401959 10.344688 0.000000 11 C 2.479839 4.452474 5.824866 10.010361 1.553481 12 C 3.578688 2.420384 3.594063 10.433204 1.543458 13 C 4.636233 3.280939 4.147226 11.760787 1.526420 14 C 2.980758 5.377119 6.881301 10.012323 2.539416 15 C 1.295276 4.924651 6.456407 8.845458 2.526165 16 C 5.505439 4.074063 4.245690 12.877481 2.557936 17 C 5.434206 3.598193 4.517499 12.113997 2.540597 18 C 1.375815 6.065113 7.817178 6.845021 4.389919 19 C 6.826952 4.960164 4.705675 14.160291 3.846164 20 C 6.768994 4.565291 4.953374 13.457868 3.829750 21 C 6.083732 2.197316 1.321118 12.485022 3.520792 22 C 2.309369 6.452675 7.903005 7.752184 4.739267 23 C 7.345224 5.140303 5.021184 14.397702 4.310267 24 C 2.448551 6.839167 8.751618 5.378747 5.506126 25 C 6.509868 1.320299 1.352119 12.078715 4.057654 26 C 3.734601 7.966584 9.785707 4.820140 6.773447 27 C 2.820664 6.750693 8.845782 4.820469 5.595308 28 C 4.865378 8.866272 10.773905 3.501932 7.877988 29 C 4.202124 7.787352 9.924682 3.501710 6.886912 30 C 5.056139 8.789511 10.841489 2.586251 7.931267 31 C 6.448596 9.943055 12.020648 1.159574 9.251085 32 H 3.318617 4.916824 5.905590 10.905129 2.132806 33 H 3.018540 2.715308 4.196019 9.465883 2.150647 34 H 3.978324 3.295412 3.911180 11.034982 2.194117 35 H 2.728097 5.317585 7.084674 9.208032 2.809795 36 H 4.013428 5.452048 6.765687 10.960095 2.750841 37 H 3.219095 6.383890 7.831059 10.050962 3.485424 38 H 3.790423 2.022742 4.123666 9.717772 1.926987 39 H 5.191803 3.546969 4.890710 11.395389 2.708296 40 H 7.568835 5.763595 5.187843 15.011321 4.704377 41 H 7.498608 5.172442 5.592271 13.846214 4.699437 42 H 6.387259 3.221637 2.148650 13.042117 3.915848 43 H 3.348734 7.281972 8.627170 7.722345 5.747014 44 H 7.239871 2.096559 2.144286 12.326649 4.891220 45 H 4.094963 8.303541 9.956749 5.620073 7.044626 46 H 2.439097 6.067803 8.220635 5.636901 4.839975 47 H 5.828569 9.780603 11.619383 3.483845 8.844229 48 H 4.828670 7.987527 10.189989 3.483535 7.230787 11 12 13 14 15 11 C 0.000000 12 C 2.538276 0.000000 13 C 2.516121 2.524393 0.000000 14 C 1.526016 3.890852 3.054004 0.000000 15 C 1.500162 2.876510 3.848268 2.482253 0.000000 16 C 3.166278 3.065148 1.390058 3.838585 4.484046 17 C 3.538532 3.649033 1.392207 3.573177 4.871470 18 C 3.660007 4.401087 5.861168 4.259249 2.213813 19 C 4.436981 4.368962 2.443194 4.849783 5.816371 20 C 4.712588 4.803900 2.431752 4.633057 6.126363 21 C 4.793264 2.523243 3.432187 5.994416 5.377011 22 C 3.901931 4.473843 6.137238 4.769722 2.429266 23 C 5.049947 5.066275 2.783863 5.155732 6.497180 24 C 4.919919 5.544839 6.994131 5.289973 3.574090 25 C 5.581894 3.464060 3.998271 6.491638 6.157174 26 C 6.148154 6.642030 8.275870 6.582183 4.716049 27 C 5.193921 5.856767 7.018432 5.293077 4.109246 28 C 7.334849 7.787606 9.377970 7.640670 5.960127 29 C 6.552310 7.127297 8.284405 6.557496 5.490953 30 C 7.512504 8.004038 9.386098 7.633857 6.288032 31 C 8.884210 9.333608 10.683965 8.931729 7.696452 32 H 1.090410 2.802030 2.632185 2.152568 2.108892 33 H 2.846996 1.088497 3.443979 4.169457 2.625634 34 H 2.715795 1.085477 2.893245 4.193735 3.015370 35 H 2.153254 4.161434 3.517014 1.086995 2.720451 36 H 2.163791 4.222168 2.678618 1.088683 3.432373 37 H 2.157602 4.687470 3.994297 1.088448 2.727161 38 H 3.217883 2.428081 2.676731 3.756315 3.736712 39 H 3.718470 3.897173 2.125198 3.561224 4.885824 40 H 5.153877 5.039868 3.415772 5.640466 6.466078 41 H 5.587764 5.716838 3.414000 5.323777 6.974827 42 H 4.944722 2.859080 3.758414 6.230459 5.516986 43 H 4.933376 5.329912 7.130599 5.814584 3.485183 44 H 6.436078 4.443705 4.779872 7.212158 7.011220 45 H 6.334657 6.773280 8.533471 6.910940 4.843338 46 H 4.540148 5.301729 6.187157 4.506305 3.702327 47 H 8.272174 8.666257 10.353254 8.623785 6.853525 48 H 7.012330 7.592165 8.541508 6.864688 6.119756 16 17 18 19 20 16 C 0.000000 17 C 2.366274 0.000000 18 C 6.619041 6.743651 0.000000 19 C 1.380351 2.780327 7.973324 0.000000 20 C 2.749455 1.388173 8.081398 2.420981 0.000000 21 C 3.410946 4.182101 6.837027 4.138411 4.803946 22 C 6.631859 7.218651 1.368581 7.985838 8.492445 23 C 2.357773 2.379777 8.595399 1.383271 1.382083 24 C 7.888222 7.715404 1.466497 9.231532 9.083689 25 C 4.525844 4.135296 7.347759 5.119614 4.765887 26 C 9.090158 9.062558 2.502853 10.451085 10.430072 27 C 8.092441 7.500828 2.474473 9.379731 8.864997 28 C 10.282521 10.052037 3.768516 11.633374 11.429452 29 C 9.408335 8.663577 3.750610 10.677076 10.014740 30 C 10.429853 9.878048 4.258801 11.740746 11.245801 31 C 11.772760 11.092725 5.685458 13.067602 12.448302 32 H 2.762516 3.831075 4.305352 3.980812 4.797329 33 H 4.117831 4.453437 3.631491 5.440121 5.703982 34 H 2.948166 4.200711 4.651681 4.234452 5.202655 35 H 4.557474 3.782305 4.045258 5.572642 4.940340 36 H 3.380806 2.936857 5.318456 4.155751 3.786751 37 H 4.559815 4.568877 4.300733 5.513336 5.517288 38 H 3.949195 2.842183 4.895807 4.994589 4.150750 39 H 3.343331 1.079621 6.517601 3.859906 2.142434 40 H 2.146503 3.859162 8.638101 1.078886 3.402940 41 H 3.828933 2.159408 8.837475 3.391526 1.079593 42 H 3.353568 4.695456 7.066309 4.017764 5.210545 43 H 7.544214 8.250283 2.210310 8.889882 9.512502 44 H 5.393353 4.648207 8.085642 5.858487 5.160363 45 H 9.206145 9.448432 2.733131 10.574090 10.794114 46 H 7.339142 6.553522 2.660359 8.577767 7.901973 47 H 11.206800 11.074436 4.640878 12.568413 12.452194 48 H 9.751099 8.751535 4.615183 10.961397 10.064411 21 22 23 24 25 21 C 0.000000 22 C 6.794603 0.000000 23 C 4.761418 8.801136 0.000000 24 C 7.897022 2.531792 9.738287 0.000000 25 C 2.087192 7.657338 5.202125 8.123210 0.000000 26 C 8.912116 3.017739 11.033353 1.399114 9.211235 27 C 8.142963 3.764973 9.692622 1.398731 8.033544 28 C 9.995688 4.397477 12.129863 2.417563 10.092414 29 C 9.314044 4.943836 10.918852 2.418325 9.025802 30 C 10.182095 5.202124 12.082420 2.792497 10.011564 31 C 11.437468 6.605329 13.347372 4.219174 11.125028 32 H 4.767323 4.221244 4.829644 5.677525 5.908298 33 H 3.238241 3.781109 6.088279 4.662763 3.880066 34 H 2.642304 4.406656 5.187402 5.938153 4.126743 35 H 6.316201 4.846666 5.701274 4.826429 6.494255 36 H 5.972398 5.788614 4.296444 6.344341 6.424829 37 H 6.863795 4.692703 5.909483 5.329446 7.510084 38 H 3.744391 5.590542 5.040064 5.600092 3.221367 39 H 4.667897 7.183002 3.362953 7.319126 4.212911 40 H 4.590192 8.503100 2.156423 9.959872 5.817816 41 H 5.634963 9.354036 2.137044 9.740890 5.273583 42 H 1.077114 6.822638 4.896012 8.239098 3.143603 43 H 7.510574 1.076283 9.768506 2.937854 8.441198 44 H 3.128074 8.504513 5.727132 8.733192 1.077063 45 H 9.000003 2.719128 11.276586 2.156636 9.517306 46 H 7.567255 4.027403 8.792756 2.139492 7.355964 47 H 10.826289 5.055289 13.115523 3.397025 10.980717 48 H 9.688312 5.882219 11.070216 3.398094 9.187842 26 27 28 29 30 26 C 0.000000 27 C 2.409096 0.000000 28 C 1.381126 2.782172 0.000000 29 C 2.782993 1.382010 2.421670 0.000000 30 C 2.404923 2.404244 1.399017 1.397783 0.000000 31 C 3.708784 3.708928 2.447011 2.446682 1.426677 32 H 6.798919 6.118389 8.060081 7.492801 8.367516 33 H 5.703017 5.017598 6.813051 6.248790 7.052836 34 H 6.926419 6.457381 8.164255 7.769391 8.540797 35 H 6.178760 4.575782 7.104277 5.757541 6.927783 36 H 7.654304 6.268999 8.695228 7.498581 8.630890 37 H 6.517385 5.458538 7.590721 6.699227 7.673525 38 H 6.893389 5.306163 7.759683 6.384597 7.541396 39 H 8.694879 6.926986 9.576564 7.997718 9.270360 40 H 11.122686 10.213492 12.353354 11.538129 12.548135 41 H 11.112807 9.389137 12.037398 10.459163 11.743922 42 H 9.189244 8.638973 10.351665 9.865119 10.663675 43 H 2.908089 4.307774 4.241078 5.305478 5.281290 44 H 9.824015 8.504124 10.603882 9.388755 10.407398 45 H 1.080621 3.394007 2.125333 3.863552 3.378814 46 H 3.383140 1.079584 3.861669 2.140835 3.386959 47 H 2.140117 3.862378 1.080218 3.399824 2.152151 48 H 3.863337 2.141622 3.399978 1.080356 2.150882 31 32 33 34 35 31 C 0.000000 32 H 9.764244 0.000000 33 H 8.371149 3.318621 0.000000 34 H 9.910825 2.561174 1.772614 0.000000 35 H 8.163231 3.051395 4.246444 4.686720 0.000000 36 H 9.900096 2.502383 4.720001 4.512768 1.770725 37 H 8.970837 2.478120 4.894919 4.821611 1.768287 38 H 8.714330 4.021780 2.545181 3.482324 3.454638 39 H 10.416910 4.278820 4.487997 4.651797 3.448856 40 H 13.901427 4.516187 6.118424 4.701595 6.455612 41 H 12.881938 5.766371 6.551578 6.204081 5.486722 42 H 11.965010 4.685944 3.630211 2.540512 6.708256 43 H 6.614181 5.154578 4.596359 5.166530 5.904800 44 H 11.433638 6.842565 4.767267 5.174722 7.103007 45 H 4.570259 6.834454 5.858531 6.893900 6.665191 46 H 4.584525 5.546378 4.580529 6.000801 3.685666 47 H 2.667771 8.937526 7.673823 8.976869 8.131856 48 H 2.667351 8.015419 6.768704 8.332163 5.953033 36 37 38 39 40 36 H 0.000000 37 H 1.767678 0.000000 38 H 3.935570 4.792844 0.000000 39 H 3.062289 4.609427 2.380731 0.000000 40 H 4.977104 6.181364 5.966351 4.938713 0.000000 41 H 4.436848 6.201846 4.705442 2.493247 4.286163 42 H 6.206866 6.988933 4.556940 5.337511 4.234199 43 H 6.830283 5.665705 6.565634 8.234454 9.341351 44 H 7.102170 8.264602 3.738220 4.568626 6.585426 45 H 7.989904 6.770172 7.381721 9.192350 11.158654 46 H 5.410916 4.802483 4.451609 5.925574 9.461365 47 H 9.690533 8.521853 8.767155 10.624947 13.251766 48 H 7.718428 7.075211 6.510494 7.982150 11.878130 41 42 43 44 45 41 H 0.000000 42 H 6.127792 0.000000 43 H 10.392915 7.469132 0.000000 44 H 5.467765 4.156336 9.292058 0.000000 45 H 11.550233 9.157884 2.244042 10.207178 0.000000 46 H 8.378991 8.122409 4.776640 7.799189 4.282110 47 H 13.082073 11.137449 4.688568 11.499757 2.448235 48 H 10.402822 10.324360 6.323714 9.442847 4.943875 46 47 48 46 H 0.000000 47 H 4.941885 0.000000 48 H 2.473587 4.291381 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900898 0.0620265 0.0603177 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3733714421 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3335555505 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-125083.chk" B after Tr= 0.000000 -0.000002 -0.000003 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= -0.000000 0.000001 0.000002 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 907. Iteration 1 A*A^-1 deviation from orthogonality is 3.44D-15 for 3305 2785. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 229. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 3313 2777. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55927188 A.U. after 3 cycles NFock= 3 Conv=0.48D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000731 -0.000003299 -0.000001995 2 9 0.000000409 -0.000003325 -0.000000801 3 9 0.000000169 0.000000035 -0.000000493 4 8 -0.000000216 0.000001330 0.000000589 5 7 -0.000000451 -0.000001820 0.000002946 6 7 0.000000481 0.000000239 -0.000001526 7 7 -0.000000852 -0.000000193 0.000003825 8 7 -0.000000894 -0.000002210 0.000004938 9 7 -0.000000293 0.000004847 0.000000310 10 6 0.000000084 -0.000000275 0.000000003 11 6 0.000000367 -0.000000620 -0.000001920 12 6 -0.000000183 -0.000001766 0.000001369 13 6 0.000000090 -0.000000181 -0.000000104 14 6 0.000000602 0.000000982 -0.000003104 15 6 0.000000337 -0.000001078 -0.000001595 16 6 0.000000120 -0.000001739 -0.000000475 17 6 -0.000000174 0.000001387 0.000000058 18 6 0.000000263 -0.000000712 -0.000001196 19 6 0.000000287 -0.000001673 -0.000000709 20 6 -0.000000127 0.000001497 0.000000059 21 6 -0.000000672 -0.000002753 0.000003721 22 6 0.000000521 -0.000002475 -0.000001697 23 6 0.000000059 -0.000000043 -0.000000433 24 6 0.000000176 0.000000480 -0.000000972 25 6 -0.000001144 -0.000000488 0.000005363 26 6 0.000000286 -0.000000208 -0.000001021 27 6 -0.000000006 0.000002339 -0.000000640 28 6 0.000000126 0.000000932 -0.000000841 29 6 -0.000000030 0.000003468 -0.000000164 30 6 0.000000005 0.000002774 -0.000000326 31 6 -0.000000671 0.000003745 0.000000275 32 1 0.000000596 -0.000001806 -0.000002358 33 1 -0.000000214 -0.000001624 0.000001662 34 1 0.000000038 -0.000003175 0.000000776 35 1 0.000000419 0.000002211 -0.000002588 36 1 0.000000594 0.000001346 -0.000003176 37 1 0.000000903 0.000000726 -0.000004407 38 1 -0.000000529 0.000001454 0.000001913 39 1 -0.000000256 0.000002607 0.000000473 40 1 0.000000412 -0.000002895 -0.000001016 41 1 -0.000000228 0.000002767 0.000000241 42 1 -0.000000374 -0.000004215 0.000003096 43 1 0.000000561 -0.000003424 -0.000001744 44 1 -0.000001347 0.000000407 0.000006210 45 1 0.000000390 -0.000001635 -0.000001344 46 1 -0.000000090 0.000002865 -0.000000553 47 1 0.000000095 0.000000330 -0.000000725 48 1 -0.000000367 0.000004865 0.000000094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006210 RMS 0.000001822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000328 RMS 0.000000043 Search for a local minimum. Step number 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= -1.82D-12 DEPred=-3.16D-11 R= 5.75D-02 Trust test= 5.75D-02 RLast= 6.77D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00080 0.00252 0.00365 0.00407 0.00622 Eigenvalues --- 0.00812 0.00994 0.01309 0.01396 0.01606 Eigenvalues --- 0.01735 0.01864 0.01922 0.02114 0.02121 Eigenvalues --- 0.02180 0.02187 0.02195 0.02222 0.02228 Eigenvalues --- 0.02232 0.02241 0.02256 0.02262 0.02284 Eigenvalues --- 0.02296 0.02316 0.02320 0.02332 0.02463 Eigenvalues --- 0.02502 0.02539 0.02572 0.03230 0.03979 Eigenvalues --- 0.04443 0.04939 0.04980 0.05220 0.05562 Eigenvalues --- 0.05671 0.05752 0.06046 0.06324 0.06482 Eigenvalues --- 0.07565 0.08014 0.08479 0.09345 0.12773 Eigenvalues --- 0.14913 0.15503 0.15624 0.15978 0.15989 Eigenvalues --- 0.16001 0.16002 0.16002 0.16005 0.16014 Eigenvalues --- 0.16030 0.16065 0.16068 0.16605 0.17104 Eigenvalues --- 0.17920 0.19284 0.20146 0.21922 0.22192 Eigenvalues --- 0.22632 0.22829 0.23108 0.23913 0.24037 Eigenvalues --- 0.24419 0.24548 0.24734 0.24974 0.25073 Eigenvalues --- 0.25239 0.25740 0.26012 0.27057 0.27885 Eigenvalues --- 0.28374 0.29429 0.29826 0.30259 0.31943 Eigenvalues --- 0.33060 0.33278 0.33970 0.34597 0.34977 Eigenvalues --- 0.34991 0.35053 0.35273 0.35405 0.35880 Eigenvalues --- 0.35935 0.35943 0.35976 0.36023 0.36072 Eigenvalues --- 0.36162 0.36302 0.36436 0.36509 0.36796 Eigenvalues --- 0.37614 0.41691 0.41940 0.42289 0.42940 Eigenvalues --- 0.43512 0.44975 0.45452 0.46294 0.46800 Eigenvalues --- 0.47074 0.47363 0.48033 0.48138 0.48276 Eigenvalues --- 0.48543 0.49905 0.50226 0.51455 0.52352 Eigenvalues --- 0.53580 0.53783 0.55722 0.57333 0.61328 Eigenvalues --- 0.65492 0.66097 1.28675 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-2.74904197D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.98781065D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005867 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29424 0.00000 0.00000 -0.00000 -0.00000 3.29424 R2 3.23197 -0.00000 0.00000 0.00000 0.00000 3.23197 R3 2.55482 0.00000 0.00000 0.00000 0.00000 2.55482 R4 2.53272 -0.00000 0.00000 -0.00000 -0.00000 2.53272 R5 2.65782 0.00000 0.00000 -0.00000 -0.00000 2.65782 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55153 0.00000 0.00000 0.00000 0.00000 2.55153 R8 2.73095 -0.00000 0.00000 -0.00000 -0.00000 2.73095 R9 2.53005 0.00000 0.00000 0.00000 0.00000 2.53005 R10 2.44772 0.00000 0.00000 0.00000 0.00000 2.44772 R11 2.59991 0.00000 0.00000 -0.00000 -0.00000 2.59991 R12 2.49500 0.00000 0.00000 0.00000 0.00000 2.49500 R13 2.49655 -0.00000 0.00000 -0.00000 -0.00000 2.49655 R14 2.55514 -0.00000 0.00000 -0.00000 -0.00000 2.55513 R15 2.19128 0.00000 0.00000 0.00000 0.00000 2.19128 R16 2.93565 -0.00000 0.00000 -0.00000 -0.00000 2.93565 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88452 0.00000 0.00000 -0.00000 -0.00000 2.88452 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83490 0.00000 0.00000 0.00000 0.00000 2.83490 R21 2.06058 0.00000 0.00000 0.00000 0.00000 2.06058 R22 2.05696 0.00000 0.00000 0.00000 0.00000 2.05696 R23 2.05125 -0.00000 0.00000 0.00000 0.00000 2.05125 R24 2.62683 0.00000 0.00000 0.00000 0.00000 2.62683 R25 2.63089 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05731 -0.00000 0.00000 0.00000 0.00000 2.05731 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 -0.00000 0.00000 -0.00000 -0.00000 2.60848 R30 2.62327 -0.00000 0.00000 -0.00000 -0.00000 2.62327 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58624 -0.00000 0.00000 -0.00000 -0.00000 2.58624 R33 2.77128 0.00000 0.00000 -0.00000 -0.00000 2.77128 R34 2.61400 -0.00000 0.00000 0.00000 0.00000 2.61400 R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 -0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 -0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64394 0.00000 0.00000 -0.00000 -0.00000 2.64394 R41 2.64322 0.00000 0.00000 0.00000 0.00000 2.64322 R42 2.03536 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60995 -0.00000 0.00000 0.00000 0.00000 2.60995 R44 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R45 2.61162 -0.00000 0.00000 -0.00000 -0.00000 2.61162 R46 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R47 2.64376 -0.00000 0.00000 -0.00000 -0.00000 2.64376 R48 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64143 -0.00000 0.00000 -0.00000 -0.00000 2.64143 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69603 -0.00000 0.00000 -0.00000 -0.00000 2.69603 A1 1.56030 0.00000 0.00000 0.00000 0.00000 1.56030 A2 1.86446 -0.00000 0.00000 -0.00000 -0.00000 1.86446 A3 2.09305 0.00000 0.00000 -0.00000 -0.00000 2.09305 A4 1.91283 -0.00000 0.00000 -0.00000 -0.00000 1.91283 A5 2.26839 0.00000 0.00000 -0.00000 -0.00000 2.26839 A6 1.95332 -0.00000 0.00000 -0.00000 -0.00000 1.95332 A7 1.79044 -0.00000 0.00000 -0.00000 -0.00000 1.79044 A8 1.79170 0.00000 0.00000 -0.00000 -0.00000 1.79170 A9 1.87202 -0.00000 0.00000 0.00000 0.00000 1.87202 A10 1.89700 -0.00000 0.00000 -0.00000 -0.00000 1.89700 A11 1.92941 0.00000 0.00000 -0.00000 -0.00000 1.92941 A12 1.92145 0.00000 0.00000 -0.00000 -0.00000 1.92145 A13 1.91215 -0.00000 0.00000 -0.00000 -0.00000 1.91214 A14 1.93090 -0.00000 0.00000 0.00000 0.00000 1.93090 A15 1.93901 -0.00000 0.00000 0.00000 0.00000 1.93901 A16 1.94823 0.00000 0.00000 0.00000 0.00000 1.94823 A17 1.85396 0.00000 0.00000 -0.00000 -0.00000 1.85396 A18 1.92368 0.00000 0.00000 -0.00000 -0.00000 1.92368 A19 1.91271 0.00000 0.00000 0.00000 0.00000 1.91271 A20 1.88398 -0.00000 0.00000 0.00000 0.00000 1.88398 A21 1.92838 -0.00000 0.00000 -0.00000 -0.00000 1.92838 A22 1.90165 0.00000 0.00000 0.00000 0.00000 1.90165 A23 1.88102 0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89118 0.00000 0.00000 -0.00000 -0.00000 1.89118 A25 1.95426 0.00000 0.00000 0.00000 0.00000 1.95426 A26 1.90677 -0.00000 0.00000 0.00000 0.00000 1.90677 A27 2.13823 0.00000 0.00000 0.00000 0.00000 2.13823 A28 2.11114 0.00000 0.00000 -0.00000 -0.00000 2.11114 A29 2.03381 -0.00000 0.00000 -0.00000 -0.00000 2.03381 A30 1.91715 -0.00000 0.00000 -0.00000 -0.00000 1.91715 A31 1.93000 -0.00000 0.00000 0.00000 0.00000 1.93000 A32 1.92166 -0.00000 0.00000 -0.00000 -0.00000 1.92166 A33 1.90157 0.00000 0.00000 0.00000 0.00000 1.90157 A34 1.89802 0.00000 0.00000 0.00000 0.00000 1.89802 A35 1.89490 0.00000 0.00000 0.00000 0.00000 1.89490 A36 1.98687 -0.00000 0.00000 0.00000 0.00000 1.98687 A37 2.11705 -0.00000 0.00000 0.00000 0.00000 2.11705 A38 2.17925 0.00000 0.00000 -0.00000 -0.00000 2.17925 A39 2.07531 0.00000 0.00000 -0.00000 -0.00000 2.07531 A40 2.04814 0.00000 0.00000 0.00000 0.00000 2.04814 A41 2.15970 -0.00000 0.00000 0.00000 0.00000 2.15970 A42 2.12927 -0.00000 0.00000 -0.00000 -0.00000 2.12927 A43 2.06000 -0.00000 0.00000 -0.00000 -0.00000 2.06000 A44 2.09390 0.00000 0.00000 0.00000 0.00000 2.09390 A45 2.00005 0.00000 0.00000 0.00000 0.00000 2.00005 A46 2.07569 -0.00000 0.00000 -0.00000 -0.00000 2.07569 A47 2.20744 -0.00000 0.00000 0.00000 0.00000 2.20744 A48 2.04397 0.00000 0.00000 0.00000 0.00000 2.04397 A49 2.11345 -0.00000 0.00000 0.00000 0.00000 2.11345 A50 2.12576 -0.00000 0.00000 -0.00000 -0.00000 2.12576 A51 2.06680 0.00000 0.00000 0.00000 0.00000 2.06680 A52 2.12230 -0.00000 0.00000 -0.00000 -0.00000 2.12230 A53 2.09408 0.00000 0.00000 0.00000 0.00000 2.09408 A54 1.92593 -0.00000 0.00000 0.00000 0.00000 1.92593 A55 2.14137 -0.00000 0.00000 -0.00000 -0.00000 2.14137 A56 2.21587 0.00000 0.00000 0.00000 0.00000 2.21587 A57 1.92422 0.00000 0.00000 -0.00000 -0.00000 1.92422 A58 2.10744 -0.00000 0.00000 0.00000 0.00000 2.10744 A59 2.25153 -0.00000 0.00000 -0.00000 -0.00000 2.25153 A60 2.06725 -0.00000 0.00000 -0.00000 -0.00000 2.06725 A61 2.08313 0.00000 0.00000 0.00000 0.00000 2.08313 A62 2.13281 0.00000 0.00000 -0.00000 -0.00000 2.13281 A63 2.12401 0.00000 0.00000 0.00000 0.00000 2.12401 A64 2.08449 0.00000 0.00000 -0.00000 -0.00000 2.08449 A65 2.07468 -0.00000 0.00000 0.00000 0.00000 2.07468 A66 2.00367 0.00000 0.00000 0.00000 0.00000 2.00367 A67 2.12316 -0.00000 0.00000 -0.00000 -0.00000 2.12316 A68 2.15634 0.00000 0.00000 0.00000 0.00000 2.15634 A69 2.10856 -0.00000 0.00000 -0.00000 -0.00000 2.10856 A70 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A71 2.07490 0.00000 0.00000 0.00000 0.00000 2.07490 A72 2.10904 -0.00000 0.00000 -0.00000 -0.00000 2.10904 A73 2.07365 0.00000 0.00000 -0.00000 -0.00000 2.07365 A74 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A75 2.09042 0.00000 0.00000 -0.00000 -0.00000 2.09042 A76 2.09975 -0.00000 0.00000 0.00000 0.00000 2.09975 A77 2.09302 0.00000 0.00000 0.00000 0.00000 2.09302 A78 2.08988 0.00000 0.00000 -0.00000 -0.00000 2.08988 A79 2.10073 -0.00000 0.00000 0.00000 0.00000 2.10073 A80 2.09257 0.00000 0.00000 -0.00000 -0.00000 2.09257 A81 2.09378 0.00000 0.00000 0.00000 0.00000 2.09378 A82 2.09418 -0.00000 0.00000 -0.00000 -0.00000 2.09418 A83 2.09522 -0.00000 0.00000 -0.00000 -0.00000 2.09522 A84 3.14185 0.00000 0.00000 0.00000 0.00000 3.14185 A85 3.14202 -0.00000 0.00000 -0.00000 -0.00000 3.14202 D1 0.00567 -0.00000 0.00000 -0.00000 -0.00000 0.00567 D2 -3.13056 -0.00000 0.00000 -0.00000 -0.00000 -3.13056 D3 -0.00498 0.00000 0.00000 0.00000 0.00000 -0.00498 D4 3.13798 -0.00000 0.00000 -0.00000 -0.00000 3.13798 D5 -2.88983 -0.00000 0.00000 0.00000 0.00000 -2.88983 D6 -0.81287 0.00000 0.00000 0.00000 0.00000 -0.81287 D7 1.30954 -0.00000 0.00000 0.00000 0.00000 1.30954 D8 3.02678 0.00000 0.00000 -0.00000 -0.00000 3.02677 D9 0.01445 0.00000 0.00000 0.00000 0.00000 0.01445 D10 -1.01136 0.00000 0.00000 -0.00000 -0.00000 -1.01136 D11 1.06445 0.00000 0.00000 -0.00000 -0.00000 1.06445 D12 3.13155 0.00000 0.00000 -0.00000 -0.00000 3.13155 D13 1.97111 0.00000 0.00000 -0.00001 -0.00001 1.97111 D14 -2.23627 0.00000 0.00000 -0.00001 -0.00001 -2.23627 D15 -0.16917 0.00000 0.00000 -0.00001 -0.00001 -0.16918 D16 -0.02081 0.00000 0.00000 -0.00000 -0.00000 -0.02081 D17 3.12728 -0.00000 0.00000 -0.00000 -0.00000 3.12728 D18 -3.01611 0.00000 0.00000 0.00000 0.00000 -3.01610 D19 0.13199 -0.00000 0.00000 0.00000 0.00000 0.13199 D20 -0.00464 -0.00000 0.00000 0.00000 0.00000 -0.00464 D21 3.13137 0.00000 0.00000 0.00000 0.00000 3.13137 D22 0.00066 0.00000 0.00000 0.00000 0.00000 0.00066 D23 -3.13923 0.00000 0.00000 0.00001 0.00001 -3.13922 D24 -0.00383 -0.00000 0.00000 -0.00000 -0.00000 -0.00383 D25 3.13249 0.00000 0.00000 -0.00000 -0.00000 3.13249 D26 0.01705 -0.00000 0.00000 -0.00000 -0.00000 0.01705 D27 -3.13139 -0.00000 0.00000 0.00000 0.00000 -3.13139 D28 -0.00810 0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D30 -0.92557 0.00000 0.00000 0.00001 0.00001 -0.92556 D31 1.22930 0.00000 0.00000 0.00001 0.00001 1.22931 D32 -3.00450 0.00000 0.00000 0.00001 0.00001 -3.00449 D33 -2.98672 0.00000 0.00000 0.00001 0.00001 -2.98671 D34 -0.83185 0.00000 0.00000 0.00001 0.00001 -0.83184 D35 1.21753 0.00000 0.00000 0.00001 0.00001 1.21755 D36 1.16929 0.00000 0.00000 0.00001 0.00001 1.16930 D37 -2.95902 0.00000 0.00000 0.00001 0.00001 -2.95901 D38 -0.90964 0.00000 0.00000 0.00001 0.00001 -0.90963 D39 1.28794 0.00000 0.00000 0.00000 0.00000 1.28794 D40 -0.79422 0.00000 0.00000 0.00000 0.00000 -0.79421 D41 -2.89837 0.00000 0.00000 0.00000 0.00000 -2.89837 D42 -2.94956 -0.00000 0.00000 0.00000 0.00000 -2.94956 D43 1.25147 -0.00000 0.00000 0.00000 0.00000 1.25147 D44 -0.85269 -0.00000 0.00000 0.00000 0.00000 -0.85268 D45 -0.83356 0.00000 0.00000 0.00000 0.00000 -0.83356 D46 -2.91571 0.00000 0.00000 0.00000 0.00000 -2.91571 D47 1.26332 0.00000 0.00000 0.00000 0.00000 1.26332 D48 -3.04011 0.00000 0.00000 0.00001 0.00001 -3.04011 D49 0.10112 0.00000 0.00000 0.00001 0.00001 0.10113 D50 1.18365 0.00000 0.00000 0.00001 0.00001 1.18366 D51 -1.95829 0.00000 0.00000 0.00001 0.00001 -1.95828 D52 -0.93784 0.00000 0.00000 0.00001 0.00001 -0.93784 D53 2.20339 0.00000 0.00000 0.00001 0.00001 2.20340 D54 1.12641 0.00000 0.00000 0.00000 0.00000 1.12641 D55 -0.97300 0.00000 0.00000 0.00000 0.00000 -0.97300 D56 -3.06703 0.00000 0.00000 0.00000 0.00000 -3.06702 D57 -1.04245 -0.00000 0.00000 0.00000 0.00000 -1.04245 D58 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14133 D59 1.04730 -0.00000 0.00000 0.00000 0.00000 1.04731 D60 -3.11341 0.00000 0.00000 0.00000 0.00000 -3.11341 D61 1.07036 0.00000 0.00000 0.00000 0.00000 1.07037 D62 -1.02366 0.00000 0.00000 0.00000 0.00000 -1.02365 D63 1.84468 0.00000 0.00000 0.00003 0.00003 1.84471 D64 -1.29094 0.00000 0.00000 0.00003 0.00003 -1.29091 D65 -2.27497 0.00000 0.00000 0.00003 0.00003 -2.27494 D66 0.87260 0.00000 0.00000 0.00003 0.00003 0.87263 D67 -0.18652 0.00000 0.00000 0.00003 0.00003 -0.18649 D68 2.96105 0.00000 0.00000 0.00003 0.00003 2.96108 D69 0.00560 0.00000 0.00000 0.00000 0.00000 0.00560 D70 3.13871 -0.00000 0.00000 0.00000 0.00000 3.13871 D71 -3.13565 0.00000 0.00000 -0.00000 -0.00000 -3.13566 D72 -0.00254 -0.00000 0.00000 -0.00000 -0.00000 -0.00254 D73 -3.14049 0.00000 0.00000 -0.00000 -0.00000 -3.14049 D74 0.00758 0.00000 0.00000 -0.00000 -0.00000 0.00758 D75 0.00077 -0.00000 0.00000 0.00000 0.00000 0.00077 D76 -3.13435 0.00000 0.00000 0.00000 0.00000 -3.13435 D77 3.13575 -0.00000 0.00000 0.00000 0.00000 3.13575 D78 -0.00302 -0.00000 0.00000 0.00000 0.00000 -0.00302 D79 0.00251 0.00000 0.00000 0.00000 0.00000 0.00251 D80 -3.13626 0.00000 0.00000 0.00000 0.00000 -3.13626 D81 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D82 -3.14061 0.00000 0.00000 0.00000 0.00000 -3.14061 D83 3.13586 0.00000 0.00000 0.00000 0.00000 3.13586 D84 -0.00562 -0.00000 0.00000 0.00000 0.00000 -0.00562 D85 0.00360 -0.00000 0.00000 -0.00000 -0.00000 0.00360 D86 -3.13951 0.00000 0.00000 0.00001 0.00001 -3.13950 D87 -3.13985 -0.00000 0.00000 -0.00001 -0.00001 -3.13985 D88 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D89 -3.07087 0.00000 0.00000 0.00005 0.00005 -3.07081 D90 0.07042 0.00000 0.00000 0.00005 0.00005 0.07048 D91 0.07265 0.00000 0.00000 0.00006 0.00006 0.07271 D92 -3.06925 0.00000 0.00000 0.00006 0.00006 -3.06919 D93 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D94 -0.00070 -0.00000 0.00000 0.00000 0.00000 -0.00070 D95 -0.00256 -0.00000 0.00000 -0.00000 -0.00000 -0.00256 D96 3.13805 -0.00000 0.00000 0.00000 0.00000 3.13805 D97 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D98 -0.00092 -0.00000 0.00000 -0.00000 -0.00000 -0.00092 D99 -0.00202 -0.00000 0.00000 -0.00000 -0.00000 -0.00202 D100 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 D101 -3.13963 0.00000 0.00000 0.00000 0.00000 -3.13962 D102 0.00729 0.00000 0.00000 0.00001 0.00001 0.00729 D103 0.00227 0.00000 0.00000 0.00000 0.00000 0.00227 D104 -3.13400 0.00000 0.00000 0.00001 0.00001 -3.13400 D105 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 D106 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D107 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 D108 -3.14141 0.00000 0.00000 -0.00000 -0.00000 -3.14141 D109 -0.00169 0.00000 0.00000 -0.00000 -0.00000 -0.00169 D110 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D111 3.13466 0.00000 0.00000 -0.00000 -0.00000 3.13465 D112 -0.00406 0.00000 0.00000 -0.00000 -0.00000 -0.00406 D113 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D114 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14098 D115 3.13998 -0.00000 0.00000 -0.00000 -0.00000 3.13998 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13897 -0.00000 0.00000 -0.00000 -0.00000 3.13897 D120 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D121 0.00059 -0.00000 0.00000 0.00000 0.00000 0.00059 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000373 0.000006 NO RMS Displacement 0.000059 0.000004 NO Predicted change in Energy=-1.832834D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746896 -1.564154 2.599614 2 9 0 -3.557589 -0.955773 1.729749 3 9 0 -6.923197 -0.957230 -1.512967 4 8 0 -0.782834 0.323451 -1.210063 5 7 0 -2.190881 1.985922 0.815856 6 7 0 1.565304 -1.041181 0.233492 7 7 0 -1.983091 2.729338 -0.291946 8 7 0 -3.806803 3.454487 0.811397 9 7 0 8.667505 0.760285 -1.745539 10 6 0 -1.504051 -0.181398 -0.113206 11 6 0 -0.862959 -1.542777 0.272735 12 6 0 -1.381204 0.814036 1.059944 13 6 0 -2.968621 -0.393995 -0.487097 14 6 0 -0.774582 -2.470523 -0.935654 15 6 0 0.493552 -1.360735 0.886923 16 6 0 -3.929621 -0.773381 0.442853 17 6 0 -3.407211 -0.212926 -1.795949 18 6 0 2.658494 -0.932443 1.061729 19 6 0 -5.260533 -0.969373 0.133612 20 6 0 -4.733925 -0.399070 -2.159548 21 6 0 -3.286693 2.421456 1.449900 22 6 0 2.399192 -1.179577 2.382600 23 6 0 -5.637088 -0.774507 -1.183077 24 6 0 3.955949 -0.572927 0.480376 25 6 0 -2.977198 3.597034 -0.246744 26 6 0 5.120953 -0.527893 1.253847 27 6 0 4.037502 -0.266436 -0.881924 28 6 0 6.333100 -0.184673 0.687799 29 6 0 5.244942 0.077404 -1.459691 30 6 0 6.401445 0.120456 -0.675826 31 6 0 7.651528 0.473603 -1.265731 32 1 0 -1.516175 -1.984539 1.025828 33 1 0 -0.338932 1.115952 1.145627 34 1 0 -1.705532 0.376931 1.999098 35 1 0 -0.101746 -2.047511 -1.677214 36 1 0 -1.756323 -2.606996 -1.385978 37 1 0 -0.393797 -3.444158 -0.632740 38 1 0 -1.027170 1.259483 -1.300525 39 1 0 -2.679509 0.075241 -2.539582 40 1 0 -5.971726 -1.259350 0.891316 41 1 0 -5.066856 -0.257732 -3.176751 42 1 0 -3.654065 1.967746 2.355085 43 1 0 3.073917 -1.158372 3.220861 44 1 0 -3.099255 4.356399 -1.000755 45 1 0 5.085804 -0.767159 2.307061 46 1 0 3.137949 -0.301314 -1.477818 47 1 0 7.227723 -0.153543 1.292407 48 1 0 5.299008 0.313243 -2.512605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433440 0.000000 3 F 8.724219 4.673598 0.000000 4 O 4.518491 4.240068 6.279805 0.000000 5 N 4.941190 3.369964 6.039898 2.975022 0.000000 6 N 2.557699 5.337613 8.666707 3.075683 4.859159 7 N 5.852181 4.488467 6.283813 2.841100 1.350211 8 N 7.008613 4.511748 5.880291 4.799383 2.183554 9 N 9.328419 12.824797 15.686743 9.475572 11.223523 10 C 3.786577 2.865861 5.650521 1.406457 2.456047 11 C 2.829567 3.119054 6.344926 2.384936 3.809209 12 C 3.543329 2.884010 6.361677 2.398260 1.445155 13 C 4.970123 2.361542 4.124113 2.411447 2.822511 14 C 3.954051 4.140527 6.358365 2.807429 4.993354 15 C 1.743236 4.157655 7.805796 2.977078 4.290844 16 C 5.210255 1.351953 3.580576 3.719871 3.282697 17 C 6.197047 3.606241 3.605027 2.741955 3.624350 18 C 2.533447 6.251919 9.921617 4.310574 5.665135 19 C 6.521052 2.334063 2.340048 4.850427 4.315320 20 C 7.351628 4.101258 2.350004 4.127309 4.583480 21 C 5.785911 3.399614 5.780852 4.212640 1.338845 22 C 1.710285 5.996628 10.106029 5.029076 5.791704 23 C 7.462409 3.583536 1.340257 4.976950 4.846859 24 C 3.971362 7.626320 11.066929 5.110493 6.666616 25 C 6.971979 4.997142 6.157559 4.057039 2.084010 26 C 4.692259 8.702107 12.365320 6.453708 7.744290 27 C 4.963191 8.061106 11.000560 4.867369 6.837275 28 C 6.063306 9.975269 13.459926 7.382180 8.796939 29 C 6.277347 9.419371 12.212162 6.037958 8.006999 30 C 6.748358 10.301817 13.394338 7.206975 8.918136 31 C 8.171125 11.690181 14.646877 8.435882 10.173157 32 H 2.788372 2.391910 6.061083 3.296030 4.032849 33 H 3.236675 3.872079 7.397212 2.524754 2.072514 34 H 3.184781 2.297557 6.429511 3.339603 2.055353 35 H 4.386922 4.974147 6.909984 2.510692 5.181551 36 H 4.820639 3.959652 5.425351 3.092919 5.111928 37 H 3.909438 4.667226 7.042207 3.831387 5.900314 38 H 5.131405 4.526912 6.302545 0.971617 2.522103 39 H 6.390556 4.478974 4.486515 2.329508 3.892098 40 H 6.939097 2.573555 2.603296 5.817701 4.983199 41 H 8.298966 5.180626 2.589107 4.749576 5.407968 42 H 5.648236 2.991207 5.848464 4.863944 2.123784 43 H 2.442465 6.800099 11.063086 6.058334 6.587012 44 H 7.925180 5.990400 6.566547 4.655565 3.121599 45 H 4.421189 8.664705 12.603366 6.928239 7.921698 46 H 4.892581 7.452989 10.082565 3.979267 6.236091 47 H 6.760157 10.823945 14.448687 8.405885 9.670290 48 H 7.097966 9.901883 12.328652 6.219768 8.365103 6 7 8 9 10 6 N 0.000000 7 N 5.204230 0.000000 8 N 7.028837 2.251474 0.000000 9 N 7.589671 10.928188 13.015568 0.000000 10 C 3.206301 2.955302 4.401957 10.344652 0.000000 11 C 2.479838 4.452475 5.824863 10.010358 1.553481 12 C 3.578654 2.420383 3.594063 10.433129 1.543458 13 C 4.636224 3.280939 4.147222 11.760760 1.526420 14 C 2.980770 5.377118 6.881300 10.012345 2.539416 15 C 1.295276 4.924651 6.456401 8.845456 2.526165 16 C 5.505430 4.074058 4.245678 12.877452 2.557936 17 C 5.434201 3.598202 4.517505 12.113977 2.540597 18 C 1.375815 6.065096 7.817154 6.845019 4.389912 19 C 6.826945 4.960160 4.705663 14.160267 3.846164 20 C 6.768991 4.565299 4.953380 13.457854 3.829750 21 C 6.083698 2.197316 1.321118 12.484918 3.520790 22 C 2.309370 6.452691 7.903012 7.752183 4.739273 23 C 7.345219 5.140305 5.021181 14.397685 4.310267 24 C 2.448550 6.839125 8.751569 5.378746 5.506109 25 C 6.509838 1.320299 1.352119 12.078603 4.057653 26 C 3.734599 7.966585 9.785701 4.820140 6.773446 27 C 2.820664 6.750576 8.845662 4.820468 5.595263 28 C 4.865375 8.866250 10.773876 3.501932 7.877979 29 C 4.202123 7.787223 9.924547 3.501710 6.886865 30 C 5.056137 8.789430 10.841399 2.586251 7.931238 31 C 6.448593 9.942961 12.020544 1.159574 9.251052 32 H 3.318619 4.916825 5.905587 10.905131 2.132806 33 H 3.018498 2.715307 4.196021 9.465793 2.150647 34 H 3.978287 3.295412 3.911180 11.034906 2.194118 35 H 2.728104 5.317585 7.084675 9.208048 2.809797 36 H 4.013436 5.452044 6.765686 10.960112 2.750839 37 H 3.219120 6.383889 7.831057 10.051012 3.485424 38 H 3.790407 2.022743 4.123666 9.717714 1.926987 39 H 5.191799 3.546984 4.890722 11.395372 2.708296 40 H 7.568827 5.763588 5.187826 15.011296 4.704377 41 H 7.498606 5.172454 5.592283 13.846205 4.699437 42 H 6.387223 3.221637 2.148650 13.042015 3.915845 43 H 3.348734 7.281994 8.627184 7.722344 5.747023 44 H 7.239844 2.096559 2.144286 12.326531 4.891219 45 H 4.094960 8.303590 9.956795 5.620074 7.044643 46 H 2.439098 6.067635 8.220471 5.636901 4.839908 47 H 5.828566 9.780607 11.619381 3.483845 8.844229 48 H 4.828670 7.987353 10.189809 3.483534 7.230726 11 12 13 14 15 11 C 0.000000 12 C 2.538276 0.000000 13 C 2.516120 2.524395 0.000000 14 C 1.526016 3.890851 3.054010 0.000000 15 C 1.500162 2.876504 3.848267 2.482253 0.000000 16 C 3.166280 3.065147 1.390058 3.838599 4.484043 17 C 3.538528 3.649038 1.392207 3.573175 4.871469 18 C 3.660007 4.401063 5.861162 4.259254 2.213813 19 C 4.436981 4.368962 2.443194 4.849797 5.816367 20 C 4.712584 4.803904 2.431752 4.633058 6.126361 21 C 4.793261 2.523243 3.432184 5.994416 5.377003 22 C 3.901932 4.473847 6.137240 4.769716 2.429266 23 C 5.049945 5.066277 2.783863 5.155740 6.497177 24 C 4.919918 5.544796 6.994118 5.289985 3.574090 25 C 5.581893 3.464060 3.998269 6.491637 6.157173 26 C 6.148152 6.642019 8.275870 6.582178 4.716047 27 C 5.193920 5.856675 7.018399 5.293113 4.109245 28 C 7.334847 7.787580 9.377964 7.640671 5.960125 29 C 6.552308 7.127202 8.284370 6.557532 5.490952 30 C 7.512502 8.003973 9.386076 7.633876 6.288030 31 C 8.884208 9.333536 10.683939 8.931750 7.696450 32 H 1.090410 2.802035 2.632179 2.152569 2.108893 33 H 2.846996 1.088497 3.443979 4.169451 2.625630 34 H 2.715794 1.085477 2.893248 4.193736 3.015358 35 H 2.153254 4.161430 3.517026 1.086995 2.720448 36 H 2.163791 4.222169 2.678624 1.088683 3.432373 37 H 2.157602 4.687469 3.994299 1.088449 2.727162 38 H 3.217883 2.428080 2.676730 3.756311 3.736718 39 H 3.718463 3.897179 2.125198 3.561214 4.885824 40 H 5.153879 5.039867 3.415772 5.640483 6.466074 41 H 5.587759 5.716843 3.414000 5.323774 6.974825 42 H 4.944717 2.859079 3.758411 6.230458 5.516975 43 H 4.933377 5.329921 7.130602 5.814577 3.485183 44 H 6.436076 4.443705 4.779870 7.212156 7.011220 45 H 6.334654 6.773306 8.533483 6.910917 4.843336 46 H 4.540147 5.301602 6.187109 4.506363 3.702325 47 H 8.272172 8.666249 10.353255 8.623777 6.853524 48 H 7.012329 7.592044 8.541461 6.864738 6.119755 16 17 18 19 20 16 C 0.000000 17 C 2.366274 0.000000 18 C 6.619032 6.743650 0.000000 19 C 1.380350 2.780327 7.973315 0.000000 20 C 2.749455 1.388173 8.081397 2.420981 0.000000 21 C 3.410936 4.182108 6.837000 4.138403 4.803952 22 C 6.631854 7.218656 1.368580 7.985832 8.492447 23 C 2.357773 2.379777 8.595394 1.383271 1.382083 24 C 7.888207 7.715399 1.466497 9.231519 9.083685 25 C 4.525835 4.135304 7.347741 5.119606 4.765895 26 C 9.090153 9.062563 2.502853 10.451080 10.430076 27 C 8.092409 7.500804 2.474473 9.379706 8.864979 28 C 10.282511 10.052037 3.768516 11.633365 11.429453 29 C 9.408301 8.663551 3.750609 10.677048 10.014720 30 C 10.429829 9.878034 4.258800 11.740726 11.245791 31 C 11.772733 11.092707 5.685457 13.067580 12.448289 32 H 2.762514 3.831064 4.305353 3.980806 4.797316 33 H 4.117830 4.453439 3.631463 5.440120 5.703985 34 H 2.948168 4.200717 4.651649 4.234454 5.202661 35 H 4.557491 3.782314 4.045258 5.572661 4.940353 36 H 3.380827 2.936848 5.318460 4.155772 3.786748 37 H 4.559825 4.568871 4.300746 5.513345 5.517283 38 H 3.949192 2.842187 4.895805 4.994587 4.150753 39 H 3.343331 1.079621 6.517603 3.859906 2.142434 40 H 2.146503 3.859162 8.638090 1.078886 3.402940 41 H 3.828933 2.159408 8.837476 3.391526 1.079593 42 H 3.353556 4.695460 7.066277 4.017754 5.210549 43 H 7.544210 8.250289 2.210310 8.889875 9.512504 44 H 5.393344 4.648215 8.085627 5.858478 5.160372 45 H 9.206150 9.448448 2.733130 10.574093 10.794126 46 H 7.339099 6.553483 2.660358 8.577733 7.901944 47 H 11.206796 11.074443 4.640878 12.568409 12.452200 48 H 9.751055 8.751497 4.615183 10.961363 10.064382 21 22 23 24 25 21 C 0.000000 22 C 6.794605 0.000000 23 C 4.761418 8.801133 0.000000 24 C 7.896972 2.531792 9.738279 0.000000 25 C 2.087192 7.657352 5.202125 8.123165 0.000000 26 C 8.912105 3.017741 11.033353 1.399114 9.211236 27 C 8.142850 3.764970 9.692602 1.398731 8.033422 28 C 9.995655 4.397478 12.129860 2.417563 10.092390 29 C 9.313920 4.943834 10.918830 2.418325 9.025665 30 C 10.182011 5.202124 12.082407 2.792496 10.011477 31 C 11.437371 6.605328 13.347357 4.219173 11.124926 32 H 4.767322 4.221243 4.829634 5.677527 5.908297 33 H 3.238243 3.781121 6.088281 4.662711 3.880066 34 H 2.642305 4.406648 5.187407 5.938106 4.126743 35 H 6.316201 4.846658 5.701292 4.826436 6.494256 36 H 5.972400 5.788611 4.296455 6.344350 6.424825 37 H 6.863794 4.692695 5.909486 5.329473 7.510082 38 H 3.744390 5.590562 5.040065 5.600073 3.221368 39 H 4.667908 7.183011 3.362953 7.319124 4.212927 40 H 4.590180 8.503091 2.156423 9.959858 5.817804 41 H 5.634973 9.354039 2.137044 9.740890 5.273597 42 H 1.077114 6.822633 4.896011 8.239045 3.143603 43 H 7.510582 1.076283 9.768503 2.937854 8.441218 44 H 3.128074 8.504530 5.727131 8.733150 1.077063 45 H 9.000039 2.719132 11.276593 2.156635 9.517358 46 H 7.567102 4.027398 8.792728 2.139491 7.355793 47 H 10.826281 5.055292 13.115525 3.397025 10.980721 48 H 9.688151 5.882217 11.070187 3.398094 9.187655 26 27 28 29 30 26 C 0.000000 27 C 2.409096 0.000000 28 C 1.381126 2.782172 0.000000 29 C 2.782993 1.382010 2.421670 0.000000 30 C 2.404923 2.404244 1.399017 1.397783 0.000000 31 C 3.708784 3.708928 2.447010 2.446681 1.426677 32 H 6.798918 6.118393 8.060081 7.492805 8.367517 33 H 5.703007 5.017483 6.813020 6.248673 7.052758 34 H 6.926399 6.457294 8.164221 7.769300 8.540730 35 H 6.178749 4.575816 7.104273 5.757573 6.927796 36 H 7.654298 6.269028 8.695227 7.498610 8.630904 37 H 6.517383 5.458610 7.590731 6.699300 7.673568 38 H 6.893399 5.306087 7.759678 6.384516 7.541350 39 H 8.694889 6.926963 9.576568 7.997693 9.270349 40 H 11.122679 10.213467 12.353343 11.538101 12.548114 41 H 11.112814 9.389123 12.037403 10.459148 11.743917 42 H 9.189227 8.638865 10.351629 9.865001 10.663592 43 H 2.908093 4.307771 4.241081 5.305475 5.281289 44 H 9.824020 8.504000 10.603861 9.388613 10.407310 45 H 1.080621 3.394007 2.125334 3.863552 3.378814 46 H 3.383141 1.079585 3.861670 2.140835 3.386959 47 H 2.140117 3.862378 1.080218 3.399824 2.152151 48 H 3.863337 2.141622 3.399978 1.080356 2.150882 31 32 33 34 35 31 C 0.000000 32 H 9.764245 0.000000 33 H 8.371064 3.318629 0.000000 34 H 9.910752 2.561181 1.772614 0.000000 35 H 8.163246 3.051395 4.246433 4.686717 0.000000 36 H 9.900112 2.502385 4.719996 4.512775 1.770726 37 H 8.970885 2.478118 4.894916 4.821612 1.768288 38 H 8.714277 4.021780 2.545178 3.482324 3.454637 39 H 10.416895 4.278807 4.488001 4.651803 3.448858 40 H 13.901403 4.516184 6.118423 4.701596 6.455634 41 H 12.881930 5.766356 6.551582 6.204088 5.486733 42 H 11.964915 4.685942 3.630213 2.540512 6.708256 43 H 6.614180 5.154578 4.596377 5.166526 5.904790 44 H 11.433532 6.842563 4.767267 5.174722 7.103008 45 H 4.570259 6.834450 5.858566 6.893912 6.665165 46 H 4.584525 5.546383 4.580372 6.000689 3.685727 47 H 2.667770 8.937525 7.673814 8.976851 8.131843 48 H 2.667350 8.015425 6.768557 8.332052 5.953082 36 37 38 39 40 36 H 0.000000 37 H 1.767678 0.000000 38 H 3.935559 4.792842 0.000000 39 H 3.062266 4.609414 2.380738 0.000000 40 H 4.977131 6.181377 5.966348 4.938713 0.000000 41 H 4.436839 6.201837 4.705446 2.493247 4.286163 42 H 6.206870 6.988931 4.556939 5.337518 4.234185 43 H 6.830278 5.665695 6.565658 8.234465 9.341340 44 H 7.102164 8.264601 3.738220 4.568642 6.585413 45 H 7.989884 6.770139 7.381762 9.192370 11.158654 46 H 5.410962 4.802588 4.451488 5.925534 9.461332 47 H 9.690524 8.521848 8.767166 10.624958 13.251759 48 H 7.718471 7.075308 6.510380 7.982111 11.878096 41 42 43 44 45 41 H 0.000000 42 H 6.127800 0.000000 43 H 10.392919 7.469132 0.000000 44 H 5.467780 4.156337 9.292082 0.000000 45 H 11.550247 9.157911 2.244052 10.207237 0.000000 46 H 8.378967 8.122268 4.776634 7.799013 4.282109 47 H 13.082083 11.137435 4.688573 11.499767 2.448236 48 H 10.402799 10.324209 6.323710 9.442649 4.943875 46 47 48 46 H 0.000000 47 H 4.941886 0.000000 48 H 2.473588 4.291381 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900888 0.0620270 0.0603178 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3749466478 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3351307454 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125083.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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 721. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1457 486. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 721. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3632 238. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55927188 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 0.000000618 -0.000003226 -0.000002129 2 9 0.000000413 -0.000003352 -0.000000805 3 9 0.000000051 0.000000026 -0.000000552 4 8 -0.000000204 0.000001411 0.000000573 5 7 -0.000000910 -0.000001648 0.000002988 6 7 0.000000171 0.000000147 -0.000001330 7 7 -0.000000713 -0.000000116 0.000004043 8 7 -0.000000925 -0.000002193 0.000005312 9 7 -0.000000468 0.000004771 0.000000418 10 6 0.000000003 -0.000000372 0.000000120 11 6 0.000000431 -0.000000528 -0.000001813 12 6 -0.000000044 -0.000001855 0.000001398 13 6 -0.000000002 -0.000000221 -0.000000242 14 6 0.000000608 0.000000988 -0.000003110 15 6 0.000000479 -0.000001007 -0.000001724 16 6 0.000000287 -0.000001711 -0.000000619 17 6 -0.000000049 0.000001432 0.000000275 18 6 0.000000359 -0.000000660 -0.000001356 19 6 0.000000197 -0.000001703 -0.000000716 20 6 -0.000000128 0.000001504 0.000000006 21 6 -0.000000339 -0.000003033 0.000003631 22 6 0.000000455 -0.000002524 -0.000001542 23 6 0.000000168 -0.000000053 -0.000000324 24 6 0.000000217 0.000000483 -0.000001018 25 6 -0.000001103 -0.000000610 0.000004966 26 6 0.000000294 -0.000000160 -0.000001031 27 6 -0.000000044 0.000002310 -0.000000677 28 6 -0.000000008 0.000000875 -0.000000559 29 6 -0.000000220 0.000003403 -0.000000213 30 6 -0.000000112 0.000002749 -0.000000349 31 6 -0.000000145 0.000003909 -0.000000033 32 1 0.000000679 -0.000001801 -0.000002370 33 1 -0.000000243 -0.000001643 0.000001692 34 1 0.000000004 -0.000003155 0.000000717 35 1 0.000000383 0.000002179 -0.000002577 36 1 0.000000607 0.000001327 -0.000003188 37 1 0.000000896 0.000000716 -0.000004435 38 1 -0.000000543 0.000001440 0.000001880 39 1 -0.000000280 0.000002623 0.000000480 40 1 0.000000434 -0.000002913 -0.000001005 41 1 -0.000000259 0.000002780 0.000000229 42 1 -0.000000407 -0.000004116 0.000003000 43 1 0.000000613 -0.000003390 -0.000001661 44 1 -0.000001379 0.000000491 0.000006179 45 1 0.000000411 -0.000001608 -0.000001332 46 1 -0.000000052 0.000002838 -0.000000542 47 1 0.000000143 0.000000367 -0.000000698 48 1 -0.000000341 0.000004828 0.000000043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006179 RMS 0.000001821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000273 RMS 0.000000063 Search for a local minimum. Step number 32 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 32 DE= -5.00D-12 DEPred=-1.83D-11 R= 2.73D-01 Trust test= 2.73D-01 RLast= 1.46D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00115 0.00198 0.00309 0.00412 0.00621 Eigenvalues --- 0.00821 0.00993 0.01287 0.01402 0.01607 Eigenvalues --- 0.01738 0.01862 0.01916 0.02114 0.02121 Eigenvalues --- 0.02180 0.02187 0.02198 0.02223 0.02229 Eigenvalues --- 0.02232 0.02241 0.02256 0.02263 0.02285 Eigenvalues --- 0.02295 0.02316 0.02319 0.02332 0.02451 Eigenvalues --- 0.02496 0.02538 0.02573 0.03236 0.03991 Eigenvalues --- 0.04457 0.04960 0.04988 0.05226 0.05565 Eigenvalues --- 0.05673 0.05752 0.06037 0.06332 0.06501 Eigenvalues --- 0.07560 0.08102 0.08463 0.09375 0.12755 Eigenvalues --- 0.14901 0.15520 0.15644 0.15976 0.15987 Eigenvalues --- 0.16001 0.16001 0.16002 0.16004 0.16015 Eigenvalues --- 0.16029 0.16056 0.16068 0.16529 0.17097 Eigenvalues --- 0.18024 0.19398 0.20303 0.21892 0.22166 Eigenvalues --- 0.22668 0.22858 0.23069 0.23925 0.24009 Eigenvalues --- 0.24390 0.24561 0.24740 0.24972 0.25072 Eigenvalues --- 0.25239 0.25766 0.26013 0.27201 0.27987 Eigenvalues --- 0.28399 0.29415 0.30052 0.30214 0.32011 Eigenvalues --- 0.33167 0.33319 0.33892 0.34594 0.34971 Eigenvalues --- 0.34992 0.35057 0.35276 0.35402 0.35878 Eigenvalues --- 0.35934 0.35949 0.35978 0.36024 0.36066 Eigenvalues --- 0.36154 0.36311 0.36421 0.36510 0.36789 Eigenvalues --- 0.37566 0.41759 0.42001 0.42271 0.42937 Eigenvalues --- 0.43524 0.44980 0.45505 0.46342 0.46720 Eigenvalues --- 0.47018 0.47366 0.47986 0.48135 0.48282 Eigenvalues --- 0.48532 0.49850 0.50047 0.51499 0.52433 Eigenvalues --- 0.53537 0.53782 0.55716 0.57352 0.61537 Eigenvalues --- 0.65549 0.66264 1.28754 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-7.67275080D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.33919 0.66081 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003608 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29424 -0.00000 0.00000 -0.00000 -0.00000 3.29424 R2 3.23197 0.00000 -0.00000 -0.00000 -0.00000 3.23197 R3 2.55482 0.00000 -0.00000 -0.00000 -0.00000 2.55482 R4 2.53272 0.00000 0.00000 -0.00000 0.00000 2.53272 R5 2.65782 0.00000 0.00000 0.00000 0.00000 2.65782 R6 1.83609 0.00000 -0.00000 0.00000 0.00000 1.83609 R7 2.55153 0.00000 -0.00000 -0.00000 -0.00000 2.55153 R8 2.73095 0.00000 0.00000 -0.00000 0.00000 2.73095 R9 2.53005 -0.00000 -0.00000 -0.00000 -0.00000 2.53005 R10 2.44772 -0.00000 -0.00000 0.00000 -0.00000 2.44772 R11 2.59991 0.00000 0.00000 -0.00000 0.00000 2.59991 R12 2.49500 0.00000 -0.00000 0.00000 0.00000 2.49500 R13 2.49655 -0.00000 0.00000 0.00000 0.00000 2.49655 R14 2.55513 0.00000 0.00000 -0.00000 -0.00000 2.55513 R15 2.19128 -0.00000 -0.00000 0.00000 -0.00000 2.19128 R16 2.93565 -0.00000 0.00000 -0.00000 -0.00000 2.93565 R17 2.91671 0.00000 -0.00000 0.00000 -0.00000 2.91671 R18 2.88452 -0.00000 0.00000 0.00000 0.00000 2.88452 R19 2.88375 0.00000 -0.00000 0.00000 0.00000 2.88375 R20 2.83490 -0.00000 -0.00000 0.00000 0.00000 2.83490 R21 2.06058 -0.00000 -0.00000 0.00000 -0.00000 2.06058 R22 2.05696 0.00000 -0.00000 0.00000 0.00000 2.05696 R23 2.05125 -0.00000 -0.00000 -0.00000 -0.00000 2.05125 R24 2.62683 -0.00000 -0.00000 0.00000 0.00000 2.62683 R25 2.63089 -0.00000 -0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 -0.00000 -0.00000 0.00000 -0.00000 2.05412 R27 2.05731 -0.00000 -0.00000 0.00000 -0.00000 2.05731 R28 2.05687 -0.00000 -0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 0.00000 0.00000 -0.00000 -0.00000 2.60848 R30 2.62327 0.00000 0.00000 0.00000 0.00000 2.62327 R31 2.04019 -0.00000 -0.00000 0.00000 -0.00000 2.04019 R32 2.58624 0.00000 0.00000 0.00000 0.00000 2.58624 R33 2.77128 0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61400 -0.00000 -0.00000 0.00000 0.00000 2.61400 R35 2.03880 -0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 0.00000 -0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03545 -0.00000 -0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R41 2.64322 0.00000 -0.00000 0.00000 0.00000 2.64322 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03536 R43 2.60995 -0.00000 -0.00000 -0.00000 -0.00000 2.60995 R44 2.04208 0.00000 -0.00000 -0.00000 -0.00000 2.04208 R45 2.61162 -0.00000 0.00000 -0.00000 0.00000 2.61162 R46 2.04012 -0.00000 -0.00000 -0.00000 -0.00000 2.04012 R47 2.64376 0.00000 0.00000 -0.00000 0.00000 2.64376 R48 2.04132 0.00000 0.00000 -0.00000 0.00000 2.04132 R49 2.64143 0.00000 0.00000 -0.00000 -0.00000 2.64143 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69603 0.00000 0.00000 -0.00000 -0.00000 2.69603 A1 1.56030 0.00000 -0.00000 0.00000 0.00000 1.56030 A2 1.86446 -0.00000 0.00000 -0.00000 -0.00000 1.86446 A3 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A4 1.91283 0.00000 0.00000 0.00000 0.00000 1.91283 A5 2.26839 -0.00000 0.00000 -0.00000 0.00000 2.26839 A6 1.95332 0.00000 0.00000 -0.00000 0.00000 1.95332 A7 1.79044 -0.00000 0.00000 -0.00000 -0.00000 1.79044 A8 1.79170 0.00000 0.00000 0.00000 0.00000 1.79170 A9 1.87202 0.00000 -0.00000 0.00000 -0.00000 1.87202 A10 1.89700 0.00000 0.00000 0.00000 0.00000 1.89700 A11 1.92941 -0.00000 0.00000 -0.00000 0.00000 1.92941 A12 1.92145 -0.00000 0.00000 -0.00000 -0.00000 1.92145 A13 1.91214 0.00000 0.00000 -0.00000 0.00000 1.91214 A14 1.93090 0.00000 -0.00000 0.00000 -0.00000 1.93090 A15 1.93901 0.00000 -0.00000 0.00000 0.00000 1.93901 A16 1.94823 -0.00000 -0.00000 0.00000 0.00000 1.94823 A17 1.85396 -0.00000 0.00000 -0.00000 -0.00000 1.85396 A18 1.92368 0.00000 0.00000 0.00000 0.00000 1.92368 A19 1.91271 -0.00000 -0.00000 -0.00000 -0.00000 1.91271 A20 1.88398 0.00000 -0.00000 -0.00000 -0.00000 1.88398 A21 1.92838 0.00000 0.00000 0.00000 0.00000 1.92838 A22 1.90165 -0.00000 -0.00000 0.00000 0.00000 1.90165 A23 1.88102 -0.00000 -0.00000 -0.00000 -0.00000 1.88102 A24 1.89118 -0.00000 0.00000 -0.00000 0.00000 1.89118 A25 1.95426 -0.00000 -0.00000 -0.00000 -0.00000 1.95426 A26 1.90677 0.00000 -0.00000 -0.00000 -0.00000 1.90677 A27 2.13823 0.00000 -0.00000 0.00000 -0.00000 2.13823 A28 2.11114 -0.00000 0.00000 -0.00000 -0.00000 2.11114 A29 2.03381 0.00000 0.00000 0.00000 0.00000 2.03381 A30 1.91715 0.00000 0.00000 -0.00000 0.00000 1.91715 A31 1.93000 0.00000 -0.00000 -0.00000 -0.00000 1.93000 A32 1.92166 0.00000 0.00000 -0.00000 0.00000 1.92166 A33 1.90157 -0.00000 -0.00000 -0.00000 -0.00000 1.90157 A34 1.89802 -0.00000 -0.00000 0.00000 0.00000 1.89802 A35 1.89490 -0.00000 -0.00000 0.00000 0.00000 1.89490 A36 1.98687 0.00000 -0.00000 0.00000 0.00000 1.98687 A37 2.11705 0.00000 -0.00000 -0.00000 -0.00000 2.11705 A38 2.17925 -0.00000 0.00000 0.00000 0.00000 2.17925 A39 2.07531 -0.00000 0.00000 -0.00000 0.00000 2.07531 A40 2.04814 -0.00000 -0.00000 0.00000 -0.00000 2.04814 A41 2.15970 0.00000 -0.00000 -0.00000 -0.00000 2.15970 A42 2.12927 0.00000 0.00000 0.00000 0.00000 2.12927 A43 2.06000 -0.00000 0.00000 -0.00000 -0.00000 2.06000 A44 2.09390 0.00000 -0.00000 0.00000 -0.00000 2.09390 A45 2.00005 -0.00000 -0.00000 0.00000 -0.00000 2.00005 A46 2.07569 -0.00000 0.00000 -0.00000 0.00000 2.07569 A47 2.20744 0.00000 -0.00000 -0.00000 -0.00000 2.20744 A48 2.04397 -0.00000 -0.00000 0.00000 0.00000 2.04397 A49 2.11345 -0.00000 -0.00000 0.00000 -0.00000 2.11345 A50 2.12576 0.00000 0.00000 -0.00000 0.00000 2.12576 A51 2.06680 -0.00000 -0.00000 -0.00000 -0.00000 2.06680 A52 2.12230 0.00000 0.00000 0.00000 0.00000 2.12230 A53 2.09408 -0.00000 -0.00000 0.00000 -0.00000 2.09408 A54 1.92593 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 0.000244 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-3.412194D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746894 -1.564143 2.599605 2 9 0 -3.557589 -0.955794 1.729741 3 9 0 -6.923197 -0.957230 -1.512974 4 8 0 -0.782838 0.323467 -1.210060 5 7 0 -2.190893 1.985917 0.815872 6 7 0 1.565308 -1.041177 0.233484 7 7 0 -1.983110 2.729340 -0.291928 8 7 0 -3.806812 3.454485 0.811434 9 7 0 8.667523 0.760248 -1.745538 10 6 0 -1.504053 -0.181393 -0.113207 11 6 0 -0.862956 -1.542772 0.272724 12 6 0 -1.381211 0.814033 1.059951 13 6 0 -2.968623 -0.393992 -0.487100 14 6 0 -0.774577 -2.470509 -0.935671 15 6 0 0.493554 -1.360729 0.886913 16 6 0 -3.929622 -0.773390 0.442847 17 6 0 -3.407214 -0.212912 -1.795950 18 6 0 2.658496 -0.932436 1.061723 19 6 0 -5.260532 -0.969384 0.133605 20 6 0 -4.733927 -0.399057 -2.159551 21 6 0 -3.286699 2.421450 1.449926 22 6 0 2.399190 -1.179566 2.382594 23 6 0 -5.637089 -0.774506 -1.183083 24 6 0 3.955953 -0.572926 0.480372 25 6 0 -2.977216 3.597037 -0.246713 26 6 0 5.120945 -0.527833 1.253859 27 6 0 4.037523 -0.266501 -0.881942 28 6 0 6.333095 -0.184622 0.687812 29 6 0 5.244966 0.077328 -1.459709 30 6 0 6.401457 0.120438 -0.675828 31 6 0 7.651543 0.473574 -1.265732 32 1 0 -1.516171 -1.984541 1.025814 33 1 0 -0.338940 1.115952 1.145638 34 1 0 -1.705539 0.376918 1.999100 35 1 0 -0.101743 -2.047490 -1.677229 36 1 0 -1.756318 -2.606984 -1.385994 37 1 0 -0.393787 -3.444145 -0.632764 38 1 0 -1.027181 1.259498 -1.300517 39 1 0 -2.679513 0.075265 -2.539581 40 1 0 -5.971724 -1.259371 0.891305 41 1 0 -5.066859 -0.257710 -3.176752 42 1 0 -3.654065 1.967736 2.355111 43 1 0 3.073914 -1.158363 3.220856 44 1 0 -3.099277 4.356406 -1.000719 45 1 0 5.085783 -0.767041 2.307085 46 1 0 3.137980 -0.301424 -1.477849 47 1 0 7.227707 -0.153446 1.292433 48 1 0 5.299045 0.313113 -2.512633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433433 0.000000 3 F 8.724216 4.673598 0.000000 4 O 4.518484 4.240069 6.279805 0.000000 5 N 4.941177 3.369967 6.039896 2.975022 0.000000 6 N 2.557699 5.337616 8.666711 3.075688 4.859168 7 N 5.852169 4.488467 6.283806 2.841099 1.350211 8 N 7.008597 4.511758 5.880302 4.799389 2.183554 9 N 9.328420 12.824809 15.686758 9.475591 11.223559 10 C 3.786570 2.865862 5.650521 1.406457 2.456048 11 C 2.829567 3.119053 6.344927 2.384936 3.809209 12 C 3.543316 2.884012 6.361676 2.398261 1.445155 13 C 4.970117 2.361542 4.124113 2.411447 2.822511 14 C 3.954055 4.140524 6.358366 2.807430 4.993354 15 C 1.743236 4.157654 7.805797 2.977077 4.290844 16 C 5.210249 1.351952 3.580576 3.719872 3.282698 17 C 6.197043 3.606241 3.605027 2.741955 3.624348 18 C 2.533447 6.251920 9.921619 4.310577 5.665139 19 C 6.521048 2.334063 2.340048 4.850428 4.315320 20 C 7.351625 4.101258 2.350004 4.127309 4.583478 21 C 5.785896 3.399625 5.780863 4.212645 1.338844 22 C 1.710285 5.996625 10.106028 5.029073 5.791698 23 C 7.462406 3.583536 1.340257 4.976950 4.846858 24 C 3.971362 7.626325 11.066934 5.110501 6.666630 25 C 6.971965 4.997146 6.157559 4.057042 2.084010 26 C 4.692259 8.702101 12.365319 6.453701 7.744272 27 C 4.963192 8.061125 11.000577 4.867402 6.837333 28 C 6.063305 9.975267 13.459928 7.382179 8.796932 29 C 6.277349 9.419390 12.212180 6.037991 8.007058 30 C 6.748359 10.301827 13.394349 7.206991 8.918164 31 C 8.171125 11.690192 14.646889 8.435900 10.173190 32 H 2.788371 2.391908 6.061085 3.296030 4.032848 33 H 3.236659 3.872080 7.397212 2.524756 2.072514 34 H 3.184769 2.297556 6.429508 3.339602 2.055353 35 H 4.386926 4.974145 6.909984 2.510693 5.181551 36 H 4.820642 3.959648 5.425353 3.092921 5.111928 37 H 3.909446 4.667222 7.042209 3.831388 5.900314 38 H 5.131398 4.526913 6.302541 0.971617 2.522104 39 H 6.390552 4.478974 4.486515 2.329508 3.892095 40 H 6.939093 2.573554 2.603296 5.817702 4.983199 41 H 8.298963 5.180626 2.589107 4.749577 5.407965 42 H 5.648220 2.991224 5.848481 4.863950 2.123785 43 H 2.442464 6.800095 11.063084 6.058331 6.587005 44 H 7.925167 5.990403 6.566544 4.655567 3.121599 45 H 4.421188 8.664689 12.603358 6.928220 7.921648 46 H 4.892584 7.453018 10.082589 3.979323 6.236183 47 H 6.760156 10.823937 14.448684 8.405876 9.670264 48 H 7.097968 9.901910 12.328677 6.219815 8.365189 6 7 8 9 10 6 N 0.000000 7 N 5.204240 0.000000 8 N 7.028846 2.251474 0.000000 9 N 7.589672 10.928233 13.015608 0.000000 10 C 3.206306 2.955300 4.401962 10.344668 0.000000 11 C 2.479839 4.452473 5.824867 10.010360 1.553481 12 C 3.578662 2.420384 3.594063 10.433155 1.543458 13 C 4.636229 3.280935 4.147232 11.760775 1.526420 14 C 2.980768 5.377117 6.881307 10.012339 2.539416 15 C 1.295276 4.924651 6.456402 8.845457 2.526165 16 C 5.505433 4.074055 4.245689 12.877466 2.557936 17 C 5.434206 3.598194 4.517514 12.113994 2.540597 18 C 1.375815 6.065103 7.817157 6.845020 4.389914 19 C 6.826948 4.960155 4.705675 14.160280 3.846164 20 C 6.768995 4.565291 4.953391 13.457870 3.829750 21 C 6.083706 2.197316 1.321118 12.484951 3.520795 22 C 2.309370 6.452687 7.903002 7.752184 4.739271 23 C 7.345223 5.140298 5.021193 14.397700 4.310267 24 C 2.448551 6.839143 8.751581 5.378747 5.506116 25 C 6.509849 1.320299 1.352119 12.078650 4.057655 26 C 3.734601 7.966569 9.785676 4.820140 6.773440 27 C 2.820664 6.750644 8.845725 4.820468 5.595290 28 C 4.865377 8.866246 10.773862 3.501932 7.877978 29 C 4.202124 7.787295 9.924615 3.501710 6.886891 30 C 5.056139 8.789466 10.841429 2.586251 7.931251 31 C 6.448595 9.943003 12.020580 1.159574 9.251067 32 H 3.318619 4.916823 5.905591 10.905131 2.132806 33 H 3.018508 2.715310 4.196018 9.465823 2.150647 34 H 3.978295 3.295412 3.911179 11.034930 2.194117 35 H 2.728104 5.317584 7.084682 9.208045 2.809797 36 H 4.013435 5.452042 6.765695 10.960109 2.750839 37 H 3.219114 6.383888 7.831063 10.050996 3.485424 38 H 3.790417 2.022742 4.123670 9.717746 1.926986 39 H 5.191804 3.546975 4.890729 11.395391 2.708296 40 H 7.568830 5.763584 5.187838 15.011308 4.704377 41 H 7.498611 5.172445 5.592292 13.846222 4.699438 42 H 6.387230 3.221637 2.148650 13.042043 3.915852 43 H 3.348734 7.281989 8.627171 7.722344 5.747020 44 H 7.239855 2.096559 2.144287 12.326585 4.891220 45 H 4.094963 8.303541 9.956732 5.620073 7.044626 46 H 2.439097 6.067743 8.220573 5.636901 4.839951 47 H 5.828569 9.780583 11.619344 3.483845 8.844221 48 H 4.828670 7.987456 10.189910 3.483534 7.230763 11 12 13 14 15 11 C 0.000000 12 C 2.538276 0.000000 13 C 2.516120 2.524394 0.000000 14 C 1.526016 3.890852 3.054010 0.000000 15 C 1.500162 2.876504 3.848267 2.482253 0.000000 16 C 3.166280 3.065147 1.390058 3.838597 4.484043 17 C 3.538529 3.649037 1.392207 3.573178 4.871470 18 C 3.660007 4.401067 5.861164 4.259254 2.213813 19 C 4.436982 4.368962 2.443194 4.849796 5.816368 20 C 4.712586 4.803903 2.431752 4.633060 6.126362 21 C 4.793265 2.523243 3.432194 5.994422 5.377004 22 C 3.901931 4.473842 6.137238 4.769719 2.429266 23 C 5.049946 5.066276 2.783863 5.155741 6.497178 24 C 4.919919 5.544808 6.994125 5.289983 3.574090 25 C 5.581894 3.464060 3.998271 6.491640 6.157174 26 C 6.148154 6.642006 8.275866 6.582189 4.716049 27 C 5.193921 5.856721 7.018421 5.293094 4.109246 28 C 7.334849 7.787575 9.377964 7.640679 5.960127 29 C 6.552310 7.127247 8.284393 6.557514 5.490953 30 C 7.512504 8.003994 9.386089 7.633871 6.288031 31 C 8.884210 9.333561 10.683954 8.931745 7.696451 32 H 1.090410 2.802034 2.632180 2.152569 2.108892 33 H 2.846995 1.088497 3.443980 4.169452 2.625630 34 H 2.715793 1.085477 2.893246 4.193735 3.015358 35 H 2.153254 4.161431 3.517025 1.086995 2.720450 36 H 2.163791 4.222168 2.678624 1.088683 3.432373 37 H 2.157602 4.687469 3.994300 1.088448 2.727162 38 H 3.217883 2.428082 2.676728 3.756311 3.736719 39 H 3.718465 3.897177 2.125198 3.561218 4.885826 40 H 5.153879 5.039866 3.415772 5.640482 6.466074 41 H 5.587761 5.716842 3.414000 5.323778 6.974827 42 H 4.944723 2.859079 3.758424 6.230467 5.516976 43 H 4.933376 5.329915 7.130600 5.814579 3.485183 44 H 6.436077 4.443705 4.779870 7.212159 7.011221 45 H 6.334657 6.773268 8.533469 6.910940 4.843338 46 H 4.540148 5.301675 6.187144 4.506328 3.702326 47 H 8.272174 8.666230 10.353249 8.623792 6.853525 48 H 7.012331 7.592107 8.541494 6.864710 6.119756 16 17 18 19 20 16 C 0.000000 17 C 2.366274 0.000000 18 C 6.619033 6.743652 0.000000 19 C 1.380350 2.780327 7.973317 0.000000 20 C 2.749455 1.388173 8.081400 2.420981 0.000000 21 C 3.410947 4.182116 6.837002 4.138415 4.803962 22 C 6.631852 7.218655 1.368581 7.985830 8.492446 23 C 2.357773 2.379777 8.595396 1.383271 1.382083 24 C 7.888212 7.715406 1.466497 9.231524 9.083691 25 C 4.525837 4.135304 7.347746 5.119607 4.765894 26 C 9.090148 9.062560 2.502853 10.451077 10.430075 27 C 8.092428 7.500826 2.474473 9.379723 8.864998 28 C 10.282510 10.052039 3.768516 11.633365 11.429455 29 C 9.408321 8.663574 3.750609 10.677067 10.014741 30 C 10.429839 9.878047 4.258801 11.740736 11.245804 31 C 11.772745 11.092723 5.685458 13.067592 12.448304 32 H 2.762514 3.831066 4.305352 3.980807 4.797319 33 H 4.117830 4.453439 3.631468 5.440120 5.703984 34 H 2.948165 4.200714 4.651654 4.234452 5.202658 35 H 4.557489 3.782315 4.045260 5.572660 4.940354 36 H 3.380824 2.936852 5.318460 4.155771 3.786752 37 H 4.559824 4.568874 4.300744 5.513345 5.517287 38 H 3.949191 2.842182 4.895812 4.994585 4.150748 39 H 3.343331 1.079621 6.517606 3.859906 2.142434 40 H 2.146503 3.859161 8.638092 1.078886 3.402940 41 H 3.828933 2.159408 8.837479 3.391526 1.079593 42 H 3.353574 4.695473 7.066277 4.017773 5.210565 43 H 7.544207 8.250287 2.210310 8.889872 9.512503 44 H 5.393345 4.648213 8.085634 5.858477 5.160368 45 H 9.206137 9.448437 2.733131 10.574082 10.794117 46 H 7.339129 6.553517 2.660359 8.577760 7.901973 47 H 11.206789 11.074439 4.640878 12.568404 12.452198 48 H 9.751084 8.751530 4.615183 10.961389 10.064412 21 22 23 24 25 21 C 0.000000 22 C 6.794595 0.000000 23 C 4.761429 8.801132 0.000000 24 C 7.896982 2.531793 9.738285 0.000000 25 C 2.087192 7.657345 5.202124 8.123181 0.000000 26 C 8.912081 3.017739 11.033351 1.399114 9.211215 27 C 8.142906 3.764972 9.692620 1.398731 8.033492 28 C 9.995642 4.397477 12.129861 2.417563 10.092382 29 C 9.313979 4.943836 10.918850 2.418325 9.025741 30 C 10.182036 5.202124 12.082418 2.792497 10.011513 31 C 11.437401 6.605328 13.347370 4.219173 11.124969 32 H 4.767326 4.221242 4.829636 5.677526 5.908298 33 H 3.238240 3.781114 6.088280 4.662724 3.880067 34 H 2.642303 4.406644 5.187404 5.938117 4.126742 35 H 6.316207 4.846662 5.701292 4.826436 6.494259 36 H 5.972408 5.788612 4.296456 6.344349 6.424829 37 H 6.863799 4.692699 5.909488 5.329466 7.510085 38 H 3.744394 5.590560 5.040061 5.600087 3.221370 39 H 4.667914 7.183010 3.362953 7.319131 4.212926 40 H 4.590192 8.503089 2.156423 9.959862 5.817805 41 H 5.634981 9.354039 2.137044 9.740896 5.273595 42 H 1.077114 6.822621 4.896028 8.239052 3.143602 43 H 7.510569 1.076283 9.768501 2.937854 8.441210 44 H 3.128074 8.504525 5.727129 8.733168 1.077063 45 H 8.999981 2.719129 11.276583 2.156636 9.517301 46 H 7.567193 4.027402 8.792755 2.139491 7.355903 47 H 10.826247 5.055289 13.115521 3.397025 10.980690 48 H 9.688238 5.882219 11.070215 3.398094 9.187766 26 27 28 29 30 26 C 0.000000 27 C 2.409096 0.000000 28 C 1.381126 2.782172 0.000000 29 C 2.782993 1.382010 2.421670 0.000000 30 C 2.404923 2.404244 1.399017 1.397783 0.000000 31 C 3.708784 3.708928 2.447011 2.446681 1.426677 32 H 6.798919 6.118391 8.060082 7.492803 8.367517 33 H 5.702989 5.017538 6.813013 6.248727 7.052783 34 H 6.926388 6.457333 8.164217 7.769340 8.540750 35 H 6.178763 4.575798 7.104283 5.757558 6.927794 36 H 7.654309 6.269013 8.695235 7.498596 8.630902 37 H 6.517399 5.458573 7.590741 6.699265 7.673555 38 H 6.893391 5.306139 7.759678 6.384568 7.541377 39 H 8.694887 6.926986 9.576571 7.997719 9.270363 40 H 11.122675 10.213482 12.353342 11.538118 12.548123 41 H 11.112814 9.389143 12.037406 10.459170 11.743930 42 H 9.189201 8.638915 10.351613 9.865052 10.663612 43 H 2.908089 4.307774 4.241078 5.305477 5.281290 44 H 9.823999 8.504075 10.603854 9.388694 10.407350 45 H 1.080621 3.394007 2.125333 3.863552 3.378814 46 H 3.383141 1.079584 3.861669 2.140835 3.386959 47 H 2.140117 3.862378 1.080218 3.399824 2.152151 48 H 3.863337 2.141622 3.399978 1.080356 2.150882 31 32 33 34 35 31 C 0.000000 32 H 9.764245 0.000000 33 H 8.371092 3.318626 0.000000 34 H 9.910775 2.561178 1.772614 0.000000 35 H 8.163243 3.051395 4.246435 4.686717 0.000000 36 H 9.900108 2.502384 4.719997 4.512773 1.770725 37 H 8.970869 2.478119 4.894916 4.821610 1.768288 38 H 8.714307 4.021780 2.545183 3.482325 3.454637 39 H 10.416912 4.278809 4.488001 4.651800 3.448860 40 H 13.901414 4.516184 6.118423 4.701594 6.455631 41 H 12.881945 5.766359 6.551581 6.204085 5.486734 42 H 11.964940 4.685948 3.630208 2.540511 6.708263 43 H 6.614180 5.154576 4.596369 5.166522 5.904794 44 H 11.433580 6.842563 4.767269 5.174721 7.103011 45 H 4.570259 6.834454 5.858519 6.893879 6.665189 46 H 4.584525 5.546380 4.580460 6.000750 3.685689 47 H 2.667770 8.937527 7.673792 8.976834 8.131860 48 H 2.667350 8.015422 6.768632 8.332107 5.953055 36 37 38 39 40 36 H 0.000000 37 H 1.767678 0.000000 38 H 3.935559 4.792842 0.000000 39 H 3.062272 4.609418 2.380732 0.000000 40 H 4.977128 6.181376 5.966346 4.938713 0.000000 41 H 4.436844 6.201842 4.705441 2.493247 4.286163 42 H 6.206881 6.988939 4.556943 5.337528 4.234205 43 H 6.830280 5.665699 6.565657 8.234464 9.341337 44 H 7.102167 8.264603 3.738222 4.568639 6.585413 45 H 7.989905 6.770176 7.381733 9.192360 11.158642 46 H 5.410933 4.802524 4.451572 5.925571 9.461356 47 H 9.690538 8.521869 8.767154 10.624954 13.251753 48 H 7.718447 7.075255 6.510454 7.982148 11.878120 41 42 43 44 45 41 H 0.000000 42 H 6.127814 0.000000 43 H 10.392918 7.469117 0.000000 44 H 5.467775 4.156336 9.292075 0.000000 45 H 11.550240 9.157852 2.244043 10.207179 0.000000 46 H 8.378995 8.122349 4.776639 7.799129 4.282110 47 H 13.082081 11.137399 4.688568 11.499736 2.448235 48 H 10.402829 10.324286 6.323713 9.442770 4.943875 46 47 48 46 H 0.000000 47 H 4.941886 0.000000 48 H 2.473588 4.291381 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900892 0.0620268 0.0603178 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3741118068 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3342959194 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125083.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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3176. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 3305 2785. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3176. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 1612 988. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55927188 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 0.000000695 -0.000003216 -0.000001990 2 9 0.000000407 -0.000003337 -0.000000842 3 9 0.000000059 0.000000019 -0.000000553 4 8 -0.000000260 0.000001410 0.000000642 5 7 -0.000000428 -0.000001693 0.000002926 6 7 0.000000263 0.000000126 -0.000001405 7 7 -0.000000929 -0.000000173 0.000004065 8 7 -0.000000977 -0.000002050 0.000005021 9 7 -0.000000395 0.000004804 0.000000383 10 6 -0.000000033 -0.000000271 0.000000036 11 6 0.000000482 -0.000000668 -0.000001847 12 6 -0.000000173 -0.000001833 0.000001317 13 6 0.000000042 -0.000000232 -0.000000109 14 6 0.000000589 0.000001058 -0.000003055 15 6 0.000000376 -0.000001071 -0.000001747 16 6 0.000000317 -0.000001699 -0.000000579 17 6 -0.000000121 0.000001417 0.000000174 18 6 0.000000462 -0.000000623 -0.000001273 19 6 0.000000201 -0.000001701 -0.000000713 20 6 -0.000000090 0.000001526 -0.000000000 21 6 -0.000000577 -0.000002964 0.000003592 22 6 0.000000469 -0.000002507 -0.000001736 23 6 0.000000141 -0.000000053 -0.000000319 24 6 0.000000093 0.000000471 -0.000001000 25 6 -0.000001028 -0.000000587 0.000005135 26 6 0.000000233 -0.000000205 -0.000001046 27 6 -0.000000030 0.000002317 -0.000000521 28 6 0.000000103 0.000000900 -0.000000743 29 6 -0.000000162 0.000003456 -0.000000247 30 6 -0.000000116 0.000002710 -0.000000214 31 6 -0.000000267 0.000003882 0.000000037 32 1 0.000000651 -0.000001802 -0.000002386 33 1 -0.000000248 -0.000001639 0.000001636 34 1 0.000000043 -0.000003151 0.000000819 35 1 0.000000412 0.000002192 -0.000002591 36 1 0.000000581 0.000001333 -0.000003196 37 1 0.000000905 0.000000712 -0.000004421 38 1 -0.000000483 0.000001430 0.000001893 39 1 -0.000000280 0.000002607 0.000000461 40 1 0.000000418 -0.000002906 -0.000001008 41 1 -0.000000235 0.000002771 0.000000245 42 1 -0.000000401 -0.000004210 0.000003133 43 1 0.000000583 -0.000003422 -0.000001671 44 1 -0.000001381 0.000000440 0.000006233 45 1 0.000000399 -0.000001630 -0.000001332 46 1 -0.000000081 0.000002866 -0.000000563 47 1 0.000000117 0.000000338 -0.000000718 48 1 -0.000000347 0.000004857 0.000000079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006233 RMS 0.000001821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000114 RMS 0.000000021 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= -3.59D-11 DEPred=-3.41D-11 R= 1.05D+00 Trust test= 1.05D+00 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00080 0.00246 0.00340 0.00400 0.00626 Eigenvalues --- 0.00819 0.00991 0.01265 0.01397 0.01607 Eigenvalues --- 0.01749 0.01863 0.01916 0.02113 0.02121 Eigenvalues --- 0.02180 0.02185 0.02194 0.02224 0.02229 Eigenvalues --- 0.02232 0.02242 0.02256 0.02262 0.02285 Eigenvalues --- 0.02297 0.02315 0.02320 0.02332 0.02455 Eigenvalues --- 0.02494 0.02538 0.02573 0.03238 0.03964 Eigenvalues --- 0.04485 0.04958 0.04990 0.05217 0.05564 Eigenvalues --- 0.05671 0.05752 0.06041 0.06326 0.06533 Eigenvalues --- 0.07604 0.08175 0.08514 0.09380 0.12790 Eigenvalues --- 0.14705 0.15537 0.15635 0.15980 0.15989 Eigenvalues --- 0.16001 0.16001 0.16002 0.16004 0.16016 Eigenvalues --- 0.16031 0.16067 0.16070 0.16621 0.17131 Eigenvalues --- 0.17928 0.19463 0.20379 0.21970 0.22199 Eigenvalues --- 0.22514 0.22886 0.23092 0.23849 0.24031 Eigenvalues --- 0.24403 0.24566 0.24738 0.24978 0.25076 Eigenvalues --- 0.25239 0.25788 0.25958 0.26991 0.27726 Eigenvalues --- 0.28337 0.29424 0.29739 0.30385 0.31770 Eigenvalues --- 0.33166 0.33389 0.33964 0.34601 0.34976 Eigenvalues --- 0.34995 0.35056 0.35287 0.35392 0.35861 Eigenvalues --- 0.35935 0.35946 0.35980 0.36019 0.36070 Eigenvalues --- 0.36158 0.36317 0.36422 0.36491 0.36877 Eigenvalues --- 0.37716 0.41719 0.42026 0.42301 0.42944 Eigenvalues --- 0.43522 0.44837 0.45456 0.46299 0.46659 Eigenvalues --- 0.47078 0.47383 0.47986 0.48126 0.48304 Eigenvalues --- 0.48548 0.49946 0.50346 0.51496 0.52331 Eigenvalues --- 0.53568 0.53814 0.55757 0.57317 0.61045 Eigenvalues --- 0.65539 0.66175 1.28685 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-4.79131446D-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: 0.86754 0.13246 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001050 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29424 0.00000 0.00000 0.00000 0.00000 3.29424 R2 3.23197 -0.00000 0.00000 -0.00000 -0.00000 3.23197 R3 2.55482 -0.00000 0.00000 0.00000 0.00000 2.55482 R4 2.53272 0.00000 -0.00000 0.00000 0.00000 2.53272 R5 2.65782 0.00000 -0.00000 0.00000 0.00000 2.65782 R6 1.83609 -0.00000 -0.00000 -0.00000 -0.00000 1.83609 R7 2.55153 -0.00000 0.00000 -0.00000 -0.00000 2.55153 R8 2.73095 0.00000 -0.00000 0.00000 0.00000 2.73095 R9 2.53005 0.00000 0.00000 -0.00000 0.00000 2.53005 R10 2.44772 -0.00000 0.00000 -0.00000 -0.00000 2.44772 R11 2.59991 0.00000 -0.00000 0.00000 0.00000 2.59991 R12 2.49500 -0.00000 -0.00000 -0.00000 -0.00000 2.49500 R13 2.49655 0.00000 -0.00000 0.00000 0.00000 2.49655 R14 2.55513 -0.00000 0.00000 0.00000 0.00000 2.55513 R15 2.19128 0.00000 0.00000 -0.00000 -0.00000 2.19128 R16 2.93565 0.00000 0.00000 0.00000 0.00000 2.93565 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88452 -0.00000 -0.00000 -0.00000 -0.00000 2.88452 R19 2.88375 -0.00000 -0.00000 -0.00000 -0.00000 2.88375 R20 2.83490 -0.00000 -0.00000 -0.00000 -0.00000 2.83490 R21 2.06058 -0.00000 0.00000 -0.00000 -0.00000 2.06058 R22 2.05696 -0.00000 -0.00000 -0.00000 -0.00000 2.05696 R23 2.05125 0.00000 0.00000 0.00000 0.00000 2.05125 R24 2.62683 -0.00000 -0.00000 -0.00000 -0.00000 2.62683 R25 2.63089 -0.00000 0.00000 -0.00000 0.00000 2.63089 R26 2.05412 0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.05731 0.00000 0.00000 0.00000 0.00000 2.05731 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62327 -0.00000 -0.00000 -0.00000 -0.00000 2.62327 R31 2.04019 0.00000 0.00000 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-0.00000 0.00000 -3.14099 D115 3.13998 0.00000 -0.00000 0.00000 0.00000 3.13998 D116 -0.00103 -0.00000 0.00000 -0.00000 0.00000 -0.00103 D117 0.00024 -0.00000 -0.00000 0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 -0.00000 0.00000 0.00000 -3.13993 D119 3.13897 -0.00000 -0.00000 -0.00000 -0.00000 3.13897 D120 -0.00120 -0.00000 -0.00000 -0.00000 -0.00000 -0.00120 D121 0.00059 -0.00000 0.00000 -0.00000 0.00000 0.00059 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D124 -0.00142 0.00000 -0.00000 0.00000 0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000044 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.520902D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746897 -1.564125 2.599611 2 9 0 -3.557593 -0.955804 1.729737 3 9 0 -6.923191 -0.957238 -1.512988 4 8 0 -0.782836 0.323475 -1.210051 5 7 0 -2.190902 1.985918 0.815878 6 7 0 1.565310 -1.041174 0.233487 7 7 0 -1.983112 2.729345 -0.291918 8 7 0 -3.806828 3.454480 0.811429 9 7 0 8.667527 0.760227 -1.745551 10 6 0 -1.504054 -0.181389 -0.113201 11 6 0 -0.862954 -1.542767 0.272730 12 6 0 -1.381219 0.814035 1.059959 13 6 0 -2.968622 -0.393992 -0.487099 14 6 0 -0.774574 -2.470504 -0.935665 15 6 0 0.493556 -1.360721 0.886918 16 6 0 -3.929622 -0.773397 0.442843 17 6 0 -3.407210 -0.212907 -1.795949 18 6 0 2.658499 -0.932430 1.061725 19 6 0 -5.260531 -0.969394 0.133596 20 6 0 -4.733921 -0.399054 -2.159555 21 6 0 -3.286716 2.421444 1.449923 22 6 0 2.399193 -1.179551 2.382598 23 6 0 -5.637085 -0.774511 -1.183092 24 6 0 3.955956 -0.572925 0.480371 25 6 0 -2.977223 3.597037 -0.246710 26 6 0 5.120950 -0.527840 1.253854 27 6 0 4.037523 -0.266499 -0.881943 28 6 0 6.333100 -0.184635 0.687804 29 6 0 5.244967 0.077325 -1.459713 30 6 0 6.401460 0.120428 -0.675835 31 6 0 7.651546 0.473558 -1.265742 32 1 0 -1.516167 -1.984537 1.025821 33 1 0 -0.338950 1.115956 1.145652 34 1 0 -1.705551 0.376919 1.999106 35 1 0 -0.101743 -2.047483 -1.677225 36 1 0 -1.756315 -2.606982 -1.385987 37 1 0 -0.393780 -3.444138 -0.632759 38 1 0 -1.027180 1.259506 -1.300505 39 1 0 -2.679507 0.075276 -2.539577 40 1 0 -5.971724 -1.259387 0.891293 41 1 0 -5.066850 -0.257703 -3.176757 42 1 0 -3.654088 1.967726 2.355104 43 1 0 3.073917 -1.158343 3.220860 44 1 0 -3.099280 4.356409 -1.000714 45 1 0 5.085791 -0.767050 2.307080 46 1 0 3.137979 -0.301417 -1.477848 47 1 0 7.227715 -0.153464 1.292423 48 1 0 5.299043 0.313112 -2.512637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433437 0.000000 3 F 8.724221 4.673598 0.000000 4 O 4.518478 4.240069 6.279805 0.000000 5 N 4.941171 3.369973 6.039896 2.975021 0.000000 6 N 2.557699 5.337620 8.666710 3.075688 4.859176 7 N 5.852160 4.488475 6.283811 2.841098 1.350211 8 N 7.008594 4.511764 5.880297 4.799385 2.183554 9 N 9.328420 12.824817 15.686754 9.475593 11.223578 10 C 3.786567 2.865861 5.650521 1.406457 2.456047 11 C 2.829567 3.119050 6.344928 2.384936 3.809210 12 C 3.543311 2.884014 6.361675 2.398261 1.445155 13 C 4.970117 2.361542 4.124113 2.411447 2.822511 14 C 3.954058 4.140517 6.358362 2.807432 4.993354 15 C 1.743236 4.157656 7.805798 2.977074 4.290846 16 C 5.210252 1.351952 3.580576 3.719872 3.282701 17 C 6.197043 3.606241 3.605027 2.741955 3.624345 18 C 2.533447 6.251926 9.921620 4.310574 5.665147 19 C 6.521052 2.334063 2.340048 4.850428 4.315322 20 C 7.351627 4.101257 2.350004 4.127309 4.583475 21 C 5.785894 3.399629 5.780855 4.212641 1.338844 22 C 1.710285 5.996631 10.106031 5.029068 5.791700 23 C 7.462409 3.583536 1.340257 4.976950 4.846857 24 C 3.971362 7.626331 11.066934 5.110500 6.666642 25 C 6.971958 4.997153 6.157560 4.057039 2.084010 26 C 4.692259 8.702111 12.365320 6.453701 7.744288 27 C 4.963192 8.061129 11.000573 4.867401 6.837343 28 C 6.063305 9.975276 13.459928 7.382180 8.796950 29 C 6.277348 9.419395 12.212175 6.037991 8.007071 30 C 6.748359 10.301834 13.394346 7.206992 8.918181 31 C 8.171126 11.690200 14.646886 8.435901 10.173208 32 H 2.788372 2.391905 6.061089 3.296030 4.032848 33 H 3.236649 3.872081 7.397211 2.524756 2.072514 34 H 3.184769 2.297558 6.429506 3.339603 2.055353 35 H 4.386929 4.974138 6.909976 2.510694 5.181551 36 H 4.820644 3.959637 5.425347 3.092926 5.111928 37 H 3.909451 4.667216 7.042207 3.831389 5.900315 38 H 5.131388 4.526915 6.302543 0.971617 2.522103 39 H 6.390550 4.478974 4.486515 2.329507 3.892090 40 H 6.939098 2.573554 2.603296 5.817702 4.983203 41 H 8.298965 5.180626 2.589107 4.749577 5.407961 42 H 5.648223 2.991225 5.848469 4.863947 2.123785 43 H 2.442464 6.800102 11.063088 6.058324 6.587005 44 H 7.925159 5.990411 6.566548 4.655565 3.121599 45 H 4.421188 8.664700 12.603362 6.928220 7.921665 46 H 4.892584 7.453020 10.082583 3.979321 6.236189 47 H 6.760156 10.823948 14.448686 8.405877 9.670284 48 H 7.097967 9.901914 12.328670 6.219815 8.365200 6 7 8 9 10 6 N 0.000000 7 N 5.204245 0.000000 8 N 7.028853 2.251474 0.000000 9 N 7.589672 10.928247 13.015631 0.000000 10 C 3.206309 2.955302 4.401960 10.344673 0.000000 11 C 2.479839 4.452474 5.824866 10.010360 1.553481 12 C 3.578671 2.420384 3.594064 10.433172 1.543458 13 C 4.636230 3.280939 4.147228 11.760777 1.526420 14 C 2.980764 5.377119 6.881303 10.012333 2.539416 15 C 1.295276 4.924650 6.456404 8.845457 2.526165 16 C 5.505435 4.074061 4.245690 12.877470 2.557936 17 C 5.434205 3.598195 4.517504 12.113991 2.540597 18 C 1.375815 6.065105 7.817165 6.845020 4.389916 19 C 6.826949 4.960162 4.705675 14.160282 3.846164 20 C 6.768994 4.565293 4.953381 13.457865 3.829750 21 C 6.083715 2.197316 1.321118 12.484975 3.520793 22 C 2.309369 6.452682 7.903006 7.752184 4.739270 23 C 7.345222 5.140303 5.021187 14.397697 4.310267 24 C 2.448550 6.839148 8.751594 5.378747 5.506119 25 C 6.509853 1.320299 1.352119 12.078667 4.057654 26 C 3.734601 7.966578 9.785695 4.820140 6.773445 27 C 2.820664 6.750649 8.845736 4.820468 5.595292 28 C 4.865377 8.866258 10.773884 3.501932 7.877983 29 C 4.202123 7.787303 9.924629 3.501710 6.886894 30 C 5.056138 8.789476 10.841448 2.586251 7.931255 31 C 6.448595 9.943015 12.020602 1.159574 9.251072 32 H 3.318618 4.916824 5.905590 10.905130 2.132806 33 H 3.018519 2.715308 4.196019 9.465844 2.150647 34 H 3.978307 3.295412 3.911179 11.034949 2.194117 35 H 2.728102 5.317585 7.084677 9.208039 2.809796 36 H 4.013433 5.452046 6.765690 10.960103 2.750840 37 H 3.219108 6.383890 7.831060 10.050984 3.485424 38 H 3.790417 2.022742 4.123666 9.717751 1.926987 39 H 5.191803 3.546973 4.890717 11.395386 2.708296 40 H 7.568831 5.763592 5.187841 15.011311 4.704377 41 H 7.498609 5.172446 5.592280 13.846214 4.699437 42 H 6.387241 3.221637 2.148650 13.042071 3.915849 43 H 3.348734 7.281982 8.627174 7.722345 5.747018 44 H 7.239858 2.096559 2.144286 12.326599 4.891220 45 H 4.094963 8.303551 9.956754 5.620073 7.044630 46 H 2.439097 6.067744 8.220577 5.636901 4.839952 47 H 5.828568 9.780596 11.619369 3.483845 8.844227 48 H 4.828670 7.987463 10.189922 3.483534 7.230765 11 12 13 14 15 11 C 0.000000 12 C 2.538276 0.000000 13 C 2.516121 2.524394 0.000000 14 C 1.526016 3.890852 3.054007 0.000000 15 C 1.500162 2.876506 3.848267 2.482253 0.000000 16 C 3.166279 3.065148 1.390058 3.838591 4.484044 17 C 3.538531 3.649035 1.392207 3.573178 4.871470 18 C 3.660007 4.401075 5.861165 4.259252 2.213813 19 C 4.436981 4.368962 2.443194 4.849790 5.816369 20 C 4.712587 4.803901 2.431752 4.633059 6.126362 21 C 4.793264 2.523243 3.432189 5.994418 5.377007 22 C 3.901931 4.473844 6.137239 4.769720 2.429266 23 C 5.049947 5.066275 2.783863 5.155737 6.497179 24 C 4.919919 5.544819 6.994126 5.289979 3.574090 25 C 5.581894 3.464060 3.998272 6.491639 6.157173 26 C 6.148154 6.642020 8.275869 6.582184 4.716049 27 C 5.193920 5.856732 7.018421 5.293090 4.109246 28 C 7.334849 7.787591 9.377967 7.640673 5.960126 29 C 6.552309 7.127260 8.284393 6.557510 5.490953 30 C 7.512503 8.004010 9.386090 7.633866 6.288031 31 C 8.884209 9.333577 10.683955 8.931739 7.696451 32 H 1.090410 2.802032 2.632182 2.152568 2.108892 33 H 2.846995 1.088497 3.443979 4.169454 2.625631 34 H 2.715794 1.085477 2.893245 4.193736 3.015364 35 H 2.153254 4.161432 3.517020 1.086995 2.720450 36 H 2.163791 4.222168 2.678621 1.088683 3.432373 37 H 2.157602 4.687469 3.994298 1.088449 2.727162 38 H 3.217883 2.428081 2.676730 3.756313 3.736716 39 H 3.718468 3.897175 2.125198 3.561222 4.885825 40 H 5.153878 5.039867 3.415772 5.640474 6.466075 41 H 5.587763 5.716840 3.414000 5.323778 6.974827 42 H 4.944722 2.859080 3.758416 6.230461 5.516981 43 H 4.933376 5.329916 7.130600 5.814581 3.485183 44 H 6.436077 4.443706 4.779872 7.212158 7.011220 45 H 6.334657 6.773283 8.533474 6.910935 4.843338 46 H 4.540147 5.301683 6.187142 4.506326 3.702326 47 H 8.272174 8.666247 10.353252 8.623786 6.853525 48 H 7.012330 7.592119 8.541492 6.864706 6.119755 16 17 18 19 20 16 C 0.000000 17 C 2.366274 0.000000 18 C 6.619036 6.743651 0.000000 19 C 1.380351 2.780327 7.973320 0.000000 20 C 2.749455 1.388173 8.081399 2.420981 0.000000 21 C 3.410946 4.182106 6.837013 4.138411 4.803951 22 C 6.631856 7.218654 1.368580 7.985834 8.492446 23 C 2.357773 2.379777 8.595397 1.383271 1.382083 24 C 7.888215 7.715404 1.466497 9.231526 9.083689 25 C 4.525842 4.135300 7.347750 5.119612 4.765891 26 C 9.090154 9.062560 2.502853 10.451082 10.430074 27 C 8.092429 7.500822 2.474473 9.379723 8.864993 28 C 10.282515 10.052038 3.768516 11.633370 11.429453 29 C 9.408322 8.663570 3.750609 10.677066 10.014736 30 C 10.429843 9.878045 4.258801 11.740738 11.245800 31 C 11.772749 11.092720 5.685458 13.067594 12.448299 32 H 2.762515 3.831070 4.305352 3.980809 4.797324 33 H 4.117830 4.453438 3.631477 5.440120 5.703983 34 H 2.948165 4.200712 4.651667 4.234451 5.202656 35 H 4.557482 3.782311 4.045259 5.572652 4.940348 36 H 3.380816 2.936855 5.318459 4.155762 3.786752 37 H 4.559820 4.568875 4.300740 5.513340 5.517288 38 H 3.949193 2.842183 4.895809 4.994587 4.150749 39 H 3.343331 1.079621 6.517604 3.859906 2.142434 40 H 2.146503 3.859162 8.638095 1.078886 3.402940 41 H 3.828933 2.159408 8.837477 3.391526 1.079593 42 H 3.353568 4.695461 7.066292 4.017765 5.210551 43 H 7.544211 8.250286 2.210310 8.889877 9.512503 44 H 5.393351 4.648211 8.085635 5.858485 5.160368 45 H 9.206144 9.448438 2.733131 10.574089 10.794118 46 H 7.339128 6.553511 2.660359 8.577757 7.901966 47 H 11.206796 11.074439 4.640878 12.568409 12.452197 48 H 9.751083 8.751524 4.615183 10.961386 10.064404 21 22 23 24 25 21 C 0.000000 22 C 6.794602 0.000000 23 C 4.761421 8.801134 0.000000 24 C 7.896998 2.531793 9.738284 0.000000 25 C 2.087192 7.657343 5.202126 8.123189 0.000000 26 C 8.912102 3.017740 11.033353 1.399114 9.211227 27 C 8.142918 3.764972 9.692616 1.398731 8.033498 28 C 9.995666 4.397478 12.129862 2.417563 10.092397 29 C 9.313994 4.943836 10.918846 2.418325 9.025750 30 C 10.182057 5.202124 12.082417 2.792497 10.011526 31 C 11.437424 6.605329 13.347368 4.219173 11.124984 32 H 4.767324 4.221243 4.829640 5.677526 5.908299 33 H 3.238241 3.781113 6.088280 4.662739 3.880067 34 H 2.642304 4.406652 5.187402 5.938133 4.126742 35 H 6.316203 4.846663 5.701284 4.826433 6.494257 36 H 5.972402 5.788613 4.296451 6.344346 6.424828 37 H 6.863796 4.692700 5.909486 5.329459 7.510084 38 H 3.744391 5.590553 5.040063 5.600087 3.221367 39 H 4.667903 7.183007 3.362953 7.319127 4.212918 40 H 4.590191 8.503094 2.156423 9.959866 5.817813 41 H 5.634969 9.354038 2.137044 9.740892 5.273589 42 H 1.077114 6.822633 4.896016 8.239072 3.143603 43 H 7.510575 1.076283 9.768504 2.937854 8.441207 44 H 3.128074 8.504520 5.727133 8.733173 1.077063 45 H 9.000005 2.719130 11.276587 2.156635 9.517315 46 H 7.567200 4.027402 8.792749 2.139492 7.355904 47 H 10.826274 5.055290 13.115523 3.397025 10.980708 48 H 9.688251 5.882219 11.070209 3.398094 9.187773 26 27 28 29 30 26 C 0.000000 27 C 2.409096 0.000000 28 C 1.381126 2.782172 0.000000 29 C 2.782993 1.382010 2.421670 0.000000 30 C 2.404923 2.404244 1.399017 1.397783 0.000000 31 C 3.708784 3.708928 2.447011 2.446681 1.426677 32 H 6.798919 6.118390 8.060081 7.492802 8.367517 33 H 5.703006 5.017553 6.813032 6.248744 7.052802 34 H 6.926406 6.457347 8.164237 7.769355 8.540768 35 H 6.178759 4.575795 7.104278 5.757554 6.927789 36 H 7.654304 6.269010 8.695230 7.498592 8.630897 37 H 6.517389 5.458566 7.590730 6.699256 7.673544 38 H 6.893393 5.306139 7.759681 6.384570 7.541380 39 H 8.694884 6.926981 9.576567 7.997713 9.270358 40 H 11.122681 10.213483 12.353348 11.538119 12.548126 41 H 11.112811 9.389136 12.037402 10.459162 11.743924 42 H 9.189227 8.638931 10.351641 9.865071 10.663637 43 H 2.908091 4.307773 4.241080 5.305477 5.281291 44 H 9.824009 8.504078 10.603866 9.388701 10.407360 45 H 1.080621 3.394007 2.125334 3.863552 3.378814 46 H 3.383140 1.079584 3.861669 2.140835 3.386959 47 H 2.140117 3.862378 1.080218 3.399824 2.152151 48 H 3.863337 2.141622 3.399978 1.080356 2.150882 31 32 33 34 35 31 C 0.000000 32 H 9.764244 0.000000 33 H 8.371112 3.318623 0.000000 34 H 9.910794 2.561177 1.772614 0.000000 35 H 8.163238 3.051395 4.246439 4.686719 0.000000 36 H 9.900103 2.502384 4.719999 4.512771 1.770725 37 H 8.970858 2.478119 4.894917 4.821611 1.768287 38 H 8.714311 4.021780 2.545182 3.482324 3.454638 39 H 10.416907 4.278814 4.487999 4.651798 3.448859 40 H 13.901417 4.516185 6.118423 4.701594 6.455623 41 H 12.881938 5.766365 6.551580 6.204082 5.486730 42 H 11.964967 4.685946 3.630211 2.540512 6.708259 43 H 6.614181 5.154577 4.596366 5.166529 5.904796 44 H 11.433592 6.842564 4.767268 5.174722 7.103008 45 H 4.570259 6.834453 5.858535 6.893898 6.665185 46 H 4.584525 5.546379 4.580472 6.000760 3.685688 47 H 2.667770 8.937526 7.673811 8.976855 8.131855 48 H 2.667350 8.015421 6.768648 8.332121 5.953051 36 37 38 39 40 36 H 0.000000 37 H 1.767678 0.000000 38 H 3.935565 4.792843 0.000000 39 H 3.062280 4.609423 2.380732 0.000000 40 H 4.977117 6.181370 5.966349 4.938713 0.000000 41 H 4.436846 6.201844 4.705441 2.493247 4.286163 42 H 6.206872 6.988935 4.556940 5.337516 4.234198 43 H 6.830281 5.665700 6.565648 8.234460 9.341344 44 H 7.102169 8.264603 3.738219 4.568633 6.585422 45 H 7.989900 6.770166 7.381735 9.192358 11.158651 46 H 5.410932 4.802520 4.451570 5.925564 9.461354 47 H 9.690533 8.521857 8.767157 10.624952 13.251760 48 H 7.718444 7.075246 6.510455 7.982140 11.878118 41 42 43 44 45 41 H 0.000000 42 H 6.127799 0.000000 43 H 10.392917 7.469129 0.000000 44 H 5.467771 4.156336 9.292068 0.000000 45 H 11.550239 9.157881 2.244046 10.207190 0.000000 46 H 8.378987 8.122358 4.776639 7.799128 4.282110 47 H 13.082078 11.137431 4.688570 11.499750 2.448235 48 H 10.402819 10.324302 6.323713 9.442775 4.943875 46 47 48 46 H 0.000000 47 H 4.941885 0.000000 48 H 2.473587 4.291381 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900893 0.0620267 0.0603177 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3739200996 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3341042088 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125083.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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1277. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 1347 247. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1277. Iteration 1 A^-1*A deviation from orthogonality is 2.75D-15 for 1457 486. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55927188 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 0.000000653 -0.000003290 -0.000002010 2 9 0.000000402 -0.000003326 -0.000000790 3 9 0.000000161 0.000000028 -0.000000503 4 8 -0.000000227 0.000001352 0.000000658 5 7 -0.000000609 -0.000001670 0.000003036 6 7 0.000000280 0.000000115 -0.000001418 7 7 -0.000000810 -0.000000277 0.000003794 8 7 -0.000000985 -0.000002364 0.000005139 9 7 -0.000000436 0.000004792 0.000000375 10 6 0.000000048 -0.000000285 -0.000000009 11 6 0.000000421 -0.000000591 -0.000001859 12 6 -0.000000175 -0.000001806 0.000001328 13 6 0.000000046 -0.000000192 -0.000000115 14 6 0.000000608 0.000001003 -0.000003106 15 6 0.000000497 -0.000001026 -0.000001720 16 6 0.000000178 -0.000001731 -0.000000565 17 6 -0.000000142 0.000001404 0.000000133 18 6 0.000000280 -0.000000666 -0.000001385 19 6 0.000000297 -0.000001687 -0.000000677 20 6 -0.000000109 0.000001507 0.000000045 21 6 -0.000000601 -0.000002817 0.000003716 22 6 0.000000529 -0.000002487 -0.000001610 23 6 0.000000033 -0.000000042 -0.000000443 24 6 0.000000245 0.000000507 -0.000000983 25 6 -0.000001005 -0.000000414 0.000005238 26 6 0.000000198 -0.000000216 -0.000001016 27 6 -0.000000045 0.000002319 -0.000000599 28 6 0.000000061 0.000000879 -0.000000583 29 6 -0.000000260 0.000003419 -0.000000260 30 6 -0.000000146 0.000002729 -0.000000309 31 6 -0.000000149 0.000003909 0.000000043 32 1 0.000000622 -0.000001810 -0.000002372 33 1 -0.000000252 -0.000001616 0.000001648 34 1 0.000000048 -0.000003167 0.000000777 35 1 0.000000409 0.000002200 -0.000002579 36 1 0.000000604 0.000001342 -0.000003173 37 1 0.000000900 0.000000731 -0.000004418 38 1 -0.000000499 0.000001440 0.000001909 39 1 -0.000000279 0.000002601 0.000000479 40 1 0.000000409 -0.000002903 -0.000001016 41 1 -0.000000239 0.000002771 0.000000241 42 1 -0.000000350 -0.000004160 0.000003019 43 1 0.000000599 -0.000003411 -0.000001690 44 1 -0.000001365 0.000000448 0.000006183 45 1 0.000000396 -0.000001606 -0.000001362 46 1 -0.000000067 0.000002850 -0.000000542 47 1 0.000000157 0.000000358 -0.000000715 48 1 -0.000000332 0.000004854 0.000000067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006183 RMS 0.000001820 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 0.000000025 Search for a local minimum. Step number 34 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 34 DE= 3.46D-11 DEPred=-1.52D-12 R=-2.27D+01 Trust test=-2.27D+01 RLast= 3.34D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00096 0.00232 0.00324 0.00401 0.00621 Eigenvalues --- 0.00813 0.00992 0.01280 0.01397 0.01607 Eigenvalues --- 0.01734 0.01864 0.01917 0.02114 0.02121 Eigenvalues --- 0.02180 0.02186 0.02197 0.02222 0.02229 Eigenvalues --- 0.02232 0.02241 0.02256 0.02262 0.02284 Eigenvalues --- 0.02296 0.02316 0.02319 0.02332 0.02461 Eigenvalues --- 0.02503 0.02538 0.02575 0.03238 0.03988 Eigenvalues --- 0.04496 0.04957 0.04995 0.05220 0.05567 Eigenvalues --- 0.05671 0.05751 0.06037 0.06336 0.06492 Eigenvalues --- 0.07585 0.08076 0.08477 0.09362 0.12740 Eigenvalues --- 0.14828 0.15494 0.15606 0.15978 0.15987 Eigenvalues --- 0.16001 0.16001 0.16003 0.16004 0.16015 Eigenvalues --- 0.16030 0.16050 0.16068 0.16545 0.17103 Eigenvalues --- 0.17937 0.19411 0.20236 0.21904 0.22168 Eigenvalues --- 0.22630 0.22840 0.23064 0.23897 0.24020 Eigenvalues --- 0.24385 0.24571 0.24731 0.24970 0.25071 Eigenvalues --- 0.25245 0.25771 0.25995 0.27107 0.27896 Eigenvalues --- 0.28424 0.29469 0.29938 0.30228 0.32043 Eigenvalues --- 0.33197 0.33255 0.33942 0.34612 0.34972 Eigenvalues --- 0.34994 0.35057 0.35268 0.35421 0.35876 Eigenvalues --- 0.35933 0.35947 0.35977 0.36020 0.36067 Eigenvalues --- 0.36156 0.36296 0.36438 0.36506 0.36766 Eigenvalues --- 0.37537 0.41720 0.41965 0.42292 0.42944 Eigenvalues --- 0.43519 0.44962 0.45460 0.46341 0.46704 Eigenvalues --- 0.47042 0.47377 0.47985 0.48130 0.48294 Eigenvalues --- 0.48535 0.49824 0.50022 0.51585 0.52397 Eigenvalues --- 0.53550 0.53796 0.55698 0.57363 0.61511 Eigenvalues --- 0.65575 0.66414 1.28720 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-1.00977460D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.56852798D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003298 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29424 0.00000 0.00000 -0.00000 -0.00000 3.29424 R2 3.23197 -0.00000 0.00000 -0.00000 -0.00000 3.23197 R3 2.55482 0.00000 0.00000 0.00000 0.00000 2.55482 R4 2.53272 -0.00000 0.00000 -0.00000 -0.00000 2.53272 R5 2.65782 -0.00000 0.00000 -0.00000 -0.00000 2.65782 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55153 0.00000 0.00000 -0.00000 -0.00000 2.55153 R8 2.73095 -0.00000 0.00000 0.00000 0.00000 2.73095 R9 2.53005 -0.00000 0.00000 -0.00000 -0.00000 2.53005 R10 2.44772 -0.00000 0.00000 -0.00000 -0.00000 2.44772 R11 2.59991 -0.00000 0.00000 0.00000 0.00000 2.59991 R12 2.49500 0.00000 0.00000 0.00000 0.00000 2.49500 R13 2.49655 -0.00000 0.00000 -0.00000 -0.00000 2.49655 R14 2.55513 0.00000 0.00000 0.00000 0.00000 2.55513 R15 2.19128 -0.00000 0.00000 -0.00000 -0.00000 2.19128 R16 2.93565 -0.00000 0.00000 -0.00000 -0.00000 2.93565 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88452 0.00000 0.00000 0.00000 0.00000 2.88452 R19 2.88375 0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83490 0.00000 0.00000 0.00000 0.00000 2.83490 R21 2.06058 0.00000 0.00000 0.00000 0.00000 2.06058 R22 2.05696 -0.00000 0.00000 0.00000 0.00000 2.05696 R23 2.05125 -0.00000 0.00000 0.00000 0.00000 2.05125 R24 2.62683 0.00000 0.00000 0.00000 0.00000 2.62683 R25 2.63089 0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 -0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.05731 -0.00000 0.00000 0.00000 0.00000 2.05731 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62327 -0.00000 0.00000 0.00000 0.00000 2.62327 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58624 0.00000 0.00000 0.00000 0.00000 2.58624 R33 2.77128 0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61400 0.00000 0.00000 -0.00000 -0.00000 2.61400 R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 -0.00000 0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64394 -0.00000 0.00000 0.00000 0.00000 2.64394 R41 2.64322 -0.00000 0.00000 -0.00000 -0.00000 2.64322 R42 2.03536 0.00000 0.00000 0.00000 0.00000 2.03536 R43 2.60995 -0.00000 0.00000 -0.00000 -0.00000 2.60995 R44 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R45 2.61162 -0.00000 0.00000 0.00000 0.00000 2.61162 R46 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R47 2.64376 0.00000 0.00000 0.00000 0.00000 2.64376 R48 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64143 0.00000 0.00000 0.00000 0.00000 2.64143 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69603 0.00000 0.00000 0.00000 0.00000 2.69603 A1 1.56030 -0.00000 0.00000 -0.00000 -0.00000 1.56030 A2 1.86446 -0.00000 0.00000 -0.00000 -0.00000 1.86446 A3 2.09305 -0.00000 0.00000 -0.00000 -0.00000 2.09305 A4 1.91283 0.00000 0.00000 0.00000 0.00000 1.91283 A5 2.26839 -0.00000 0.00000 0.00000 0.00000 2.26839 A6 1.95332 -0.00000 0.00000 -0.00000 -0.00000 1.95332 A7 1.79044 -0.00000 0.00000 -0.00000 -0.00000 1.79044 A8 1.79170 0.00000 0.00000 0.00000 0.00000 1.79170 A9 1.87202 -0.00000 0.00000 -0.00000 -0.00000 1.87202 A10 1.89700 0.00000 0.00000 -0.00000 -0.00000 1.89700 A11 1.92941 -0.00000 0.00000 0.00000 0.00000 1.92941 A12 1.92145 -0.00000 0.00000 -0.00000 -0.00000 1.92145 A13 1.91215 0.00000 0.00000 0.00000 0.00000 1.91215 A14 1.93090 0.00000 0.00000 -0.00000 -0.00000 1.93090 A15 1.93901 0.00000 0.00000 0.00000 0.00000 1.93901 A16 1.94823 -0.00000 0.00000 0.00000 0.00000 1.94823 A17 1.85396 -0.00000 0.00000 -0.00000 -0.00000 1.85396 A18 1.92368 0.00000 0.00000 0.00000 0.00000 1.92368 A19 1.91271 -0.00000 0.00000 0.00000 0.00000 1.91271 A20 1.88398 0.00000 0.00000 -0.00000 -0.00000 1.88398 A21 1.92838 0.00000 0.00000 0.00000 0.00000 1.92838 A22 1.90165 -0.00000 0.00000 -0.00000 -0.00000 1.90165 A23 1.88102 -0.00000 0.00000 -0.00000 -0.00000 1.88102 A24 1.89118 -0.00000 0.00000 -0.00000 -0.00000 1.89118 A25 1.95426 -0.00000 0.00000 0.00000 0.00000 1.95426 A26 1.90677 0.00000 0.00000 -0.00000 -0.00000 1.90677 A27 2.13823 0.00000 0.00000 0.00000 0.00000 2.13823 A28 2.11114 -0.00000 0.00000 0.00000 0.00000 2.11114 A29 2.03381 -0.00000 0.00000 -0.00000 -0.00000 2.03381 A30 1.91715 -0.00000 0.00000 -0.00000 -0.00000 1.91715 A31 1.93000 -0.00000 0.00000 -0.00000 -0.00000 1.93000 A32 1.92166 -0.00000 0.00000 0.00000 0.00000 1.92166 A33 1.90157 0.00000 0.00000 -0.00000 -0.00000 1.90157 A34 1.89802 0.00000 0.00000 0.00000 0.00000 1.89802 A35 1.89490 0.00000 0.00000 0.00000 0.00000 1.89490 A36 1.98687 0.00000 0.00000 0.00000 0.00000 1.98687 A37 2.11705 -0.00000 0.00000 -0.00000 -0.00000 2.11705 A38 2.17925 0.00000 0.00000 0.00000 0.00000 2.17925 A39 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A40 2.04814 -0.00000 0.00000 -0.00000 -0.00000 2.04814 A41 2.15970 -0.00000 0.00000 -0.00000 -0.00000 2.15970 A42 2.12927 0.00000 0.00000 0.00000 0.00000 2.12927 A43 2.06000 -0.00000 0.00000 -0.00000 -0.00000 2.06000 A44 2.09390 -0.00000 0.00000 -0.00000 -0.00000 2.09390 A45 2.00005 0.00000 0.00000 -0.00000 -0.00000 2.00005 A46 2.07569 0.00000 0.00000 0.00000 0.00000 2.07569 A47 2.20744 -0.00000 0.00000 -0.00000 -0.00000 2.20744 A48 2.04397 0.00000 0.00000 0.00000 0.00000 2.04397 A49 2.11345 -0.00000 0.00000 -0.00000 -0.00000 2.11345 A50 2.12576 -0.00000 0.00000 0.00000 0.00000 2.12576 A51 2.06680 0.00000 0.00000 0.00000 0.00000 2.06680 A52 2.12230 -0.00000 0.00000 0.00000 0.00000 2.12230 A53 2.09408 -0.00000 0.00000 -0.00000 -0.00000 2.09408 A54 1.92593 -0.00000 0.00000 -0.00000 -0.00000 1.92593 A55 2.14137 -0.00000 0.00000 0.00000 0.00000 2.14137 A56 2.21587 0.00000 0.00000 -0.00000 -0.00000 2.21587 A57 1.92422 -0.00000 0.00000 0.00000 0.00000 1.92422 A58 2.10744 0.00000 0.00000 -0.00000 -0.00000 2.10744 A59 2.25153 -0.00000 0.00000 0.00000 0.00000 2.25153 A60 2.06725 -0.00000 0.00000 -0.00000 -0.00000 2.06725 A61 2.08313 0.00000 0.00000 0.00000 0.00000 2.08313 A62 2.13281 -0.00000 0.00000 -0.00000 -0.00000 2.13281 A63 2.12401 -0.00000 0.00000 -0.00000 -0.00000 2.12401 A64 2.08449 0.00000 0.00000 0.00000 0.00000 2.08449 A65 2.07468 0.00000 0.00000 -0.00000 -0.00000 2.07468 A66 2.00367 -0.00000 0.00000 -0.00000 -0.00000 2.00367 A67 2.12316 -0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15634 0.00000 0.00000 0.00000 0.00000 2.15634 A69 2.10856 0.00000 0.00000 0.00000 0.00000 2.10856 A70 2.09971 -0.00000 0.00000 0.00000 0.00000 2.09971 A71 2.07490 -0.00000 0.00000 -0.00000 -0.00000 2.07490 A72 2.10904 -0.00000 0.00000 0.00000 0.00000 2.10904 A73 2.07365 -0.00000 0.00000 0.00000 0.00000 2.07365 A74 2.10049 0.00000 0.00000 -0.00000 -0.00000 2.10049 A75 2.09042 -0.00000 0.00000 0.00000 0.00000 2.09042 A76 2.09975 0.00000 0.00000 -0.00000 -0.00000 2.09975 A77 2.09302 -0.00000 0.00000 -0.00000 -0.00000 2.09302 A78 2.08988 -0.00000 0.00000 0.00000 0.00000 2.08988 A79 2.10073 0.00000 0.00000 -0.00000 -0.00000 2.10073 A80 2.09257 -0.00000 0.00000 -0.00000 -0.00000 2.09257 A81 2.09378 -0.00000 0.00000 -0.00000 -0.00000 2.09378 A82 2.09418 -0.00000 0.00000 0.00000 0.00000 2.09418 A83 2.09522 0.00000 0.00000 0.00000 0.00000 2.09522 A84 3.14185 0.00000 0.00000 -0.00000 -0.00000 3.14185 A85 3.14202 0.00000 0.00000 0.00000 0.00000 3.14202 D1 0.00567 0.00000 0.00000 0.00000 0.00000 0.00567 D2 -3.13056 0.00000 0.00000 0.00000 0.00000 -3.13056 D3 -0.00498 -0.00000 0.00000 -0.00000 -0.00000 -0.00498 D4 3.13798 -0.00000 0.00000 0.00000 0.00000 3.13799 D5 -2.88983 0.00000 0.00000 -0.00000 -0.00000 -2.88983 D6 -0.81287 -0.00000 0.00000 -0.00000 -0.00000 -0.81287 D7 1.30954 -0.00000 0.00000 -0.00000 -0.00000 1.30954 D8 3.02678 0.00000 0.00000 0.00000 0.00000 3.02678 D9 0.01445 0.00000 0.00000 0.00000 0.00000 0.01445 D10 -1.01135 0.00000 0.00000 0.00000 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3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D30 -0.92557 0.00000 0.00000 0.00000 0.00000 -0.92556 D31 1.22931 0.00000 0.00000 0.00000 0.00000 1.22931 D32 -3.00450 -0.00000 0.00000 0.00000 0.00000 -3.00449 D33 -2.98672 0.00000 0.00000 0.00000 0.00000 -2.98671 D34 -0.83184 0.00000 0.00000 0.00000 0.00000 -0.83184 D35 1.21754 0.00000 0.00000 0.00000 0.00000 1.21754 D36 1.16929 0.00000 0.00000 0.00000 0.00000 1.16930 D37 -2.95902 0.00000 0.00000 0.00000 0.00000 -2.95901 D38 -0.90964 0.00000 0.00000 0.00000 0.00000 -0.90963 D39 1.28794 0.00000 0.00000 0.00000 0.00000 1.28794 D40 -0.79422 0.00000 0.00000 0.00000 0.00000 -0.79422 D41 -2.89837 0.00000 0.00000 0.00000 0.00000 -2.89837 D42 -2.94956 0.00000 0.00000 0.00000 0.00000 -2.94956 D43 1.25147 -0.00000 0.00000 0.00000 0.00000 1.25147 D44 -0.85269 0.00000 0.00000 0.00000 0.00000 -0.85269 D45 -0.83356 0.00000 0.00000 0.00000 0.00000 -0.83356 D46 -2.91571 0.00000 0.00000 0.00000 0.00000 -2.91571 D47 1.26332 0.00000 0.00000 0.00000 0.00000 1.26332 D48 -3.04011 0.00000 0.00000 0.00000 0.00000 -3.04011 D49 0.10113 0.00000 0.00000 0.00000 0.00000 0.10113 D50 1.18366 0.00000 0.00000 0.00000 0.00000 1.18366 D51 -1.95829 -0.00000 0.00000 0.00000 0.00000 -1.95829 D52 -0.93784 0.00000 0.00000 0.00000 0.00000 -0.93784 D53 2.20340 0.00000 0.00000 0.00000 0.00000 2.20340 D54 1.12641 -0.00000 0.00000 0.00000 0.00000 1.12641 D55 -0.97300 -0.00000 0.00000 0.00000 0.00000 -0.97300 D56 -3.06702 -0.00000 0.00000 0.00000 0.00000 -3.06702 D57 -1.04245 0.00000 0.00000 0.00000 0.00000 -1.04245 D58 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D59 1.04730 0.00000 0.00000 0.00000 0.00000 1.04730 D60 -3.11341 0.00000 0.00000 0.00000 0.00000 -3.11341 D61 1.07036 0.00000 0.00000 0.00000 0.00000 1.07036 D62 -1.02366 0.00000 0.00000 0.00000 0.00000 -1.02366 D63 1.84469 -0.00000 0.00000 -0.00000 -0.00000 1.84469 D64 -1.29092 -0.00000 0.00000 -0.00000 -0.00000 -1.29093 D65 -2.27496 -0.00000 0.00000 -0.00000 -0.00000 -2.27496 D66 0.87261 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-0.00000 -0.00000 -0.00562 D85 0.00360 0.00000 0.00000 -0.00000 -0.00000 0.00360 D86 -3.13951 0.00000 0.00000 -0.00001 -0.00001 -3.13951 D87 -3.13985 -0.00000 0.00000 0.00000 0.00000 -3.13985 D88 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D89 -3.07085 -0.00000 0.00000 -0.00005 -0.00005 -3.07091 D90 0.07044 -0.00000 0.00000 -0.00005 -0.00005 0.07038 D91 0.07266 -0.00000 0.00000 -0.00006 -0.00006 0.07261 D92 -3.06923 -0.00000 0.00000 -0.00006 -0.00006 -3.06929 D93 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D94 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D95 -0.00256 -0.00000 0.00000 -0.00000 -0.00000 -0.00256 D96 3.13805 -0.00000 0.00000 0.00000 0.00000 3.13805 D97 3.13969 -0.00000 0.00000 0.00000 0.00000 3.13969 D98 -0.00092 -0.00000 0.00000 -0.00000 -0.00000 -0.00092 D99 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00202 D100 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 D101 -3.13962 0.00000 0.00000 -0.00000 -0.00000 -3.13963 D102 0.00729 -0.00000 0.00000 -0.00001 -0.00001 0.00728 D103 0.00227 0.00000 0.00000 -0.00000 -0.00000 0.00227 D104 -3.13400 -0.00000 0.00000 -0.00001 -0.00001 -3.13401 D105 3.14046 -0.00000 0.00000 0.00000 0.00000 3.14046 D106 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 D107 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D108 -3.14141 -0.00000 0.00000 0.00000 0.00000 -3.14141 D109 -0.00169 -0.00000 0.00000 0.00000 0.00000 -0.00169 D110 -3.14041 -0.00000 0.00000 -0.00000 -0.00000 -3.14041 D111 3.13466 0.00000 0.00000 0.00000 0.00000 3.13466 D112 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00406 D113 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D114 -3.14099 -0.00000 0.00000 -0.00000 -0.00000 -3.14099 D115 3.13998 -0.00000 0.00000 -0.00000 -0.00000 3.13998 D116 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D118 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D120 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D121 0.00059 0.00000 0.00000 -0.00000 -0.00000 0.00059 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000213 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-7.094567D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746893 -1.564134 2.599598 2 9 0 -3.557589 -0.955811 1.729735 3 9 0 -6.923197 -0.957228 -1.512980 4 8 0 -0.782841 0.323482 -1.210056 5 7 0 -2.190902 1.985914 0.815887 6 7 0 1.565310 -1.041175 0.233477 7 7 0 -1.983120 2.729344 -0.291908 8 7 0 -3.806825 3.454478 0.811458 9 7 0 8.667537 0.760217 -1.745539 10 6 0 -1.504055 -0.181388 -0.113207 11 6 0 -0.862954 -1.542768 0.272715 12 6 0 -1.381217 0.814030 1.059958 13 6 0 -2.968624 -0.393989 -0.487101 14 6 0 -0.774573 -2.470497 -0.935686 15 6 0 0.493555 -1.360725 0.886905 16 6 0 -3.929622 -0.773398 0.442842 17 6 0 -3.407216 -0.212898 -1.795949 18 6 0 2.658497 -0.932431 1.061718 19 6 0 -5.260532 -0.969393 0.133599 20 6 0 -4.733929 -0.399043 -2.159552 21 6 0 -3.286709 2.421439 1.449943 22 6 0 2.399189 -1.179557 2.382589 23 6 0 -5.637090 -0.774504 -1.183087 24 6 0 3.955957 -0.572925 0.480368 25 6 0 -2.977228 3.597039 -0.246687 26 6 0 5.120937 -0.527780 1.253868 27 6 0 4.037540 -0.266560 -0.881958 28 6 0 6.333090 -0.184577 0.687822 29 6 0 5.244986 0.077261 -1.459724 30 6 0 6.401466 0.120423 -0.675830 31 6 0 7.651555 0.473550 -1.265734 32 1 0 -1.516167 -1.984544 1.025803 33 1 0 -0.338947 1.115951 1.145648 34 1 0 -1.705544 0.376908 1.999105 35 1 0 -0.101742 -2.047471 -1.677242 36 1 0 -1.756314 -2.606972 -1.386009 37 1 0 -0.393780 -3.444133 -0.632786 38 1 0 -1.027185 1.259512 -1.300505 39 1 0 -2.679516 0.075288 -2.539578 40 1 0 -5.971723 -1.259388 0.891297 41 1 0 -5.066861 -0.257688 -3.176751 42 1 0 -3.654075 1.967718 2.355125 43 1 0 3.073911 -1.158353 3.220853 44 1 0 -3.099291 4.356413 -1.000688 45 1 0 5.085766 -0.766938 2.307106 46 1 0 3.138006 -0.301522 -1.477876 47 1 0 7.227694 -0.153359 1.292454 48 1 0 5.299075 0.313000 -2.512659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433428 0.000000 3 F 8.724214 4.673598 0.000000 4 O 4.518477 4.240069 6.279805 0.000000 5 N 4.941164 3.369970 6.039894 2.975022 0.000000 6 N 2.557699 5.337618 8.666713 3.075693 4.859176 7 N 5.852156 4.488470 6.283804 2.841098 1.350211 8 N 7.008584 4.511762 5.880301 4.799389 2.183554 9 N 9.328421 12.824819 15.686768 9.475607 11.223588 10 C 3.786563 2.865861 5.650521 1.406457 2.456048 11 C 2.829566 3.119051 6.344928 2.384935 3.809210 12 C 3.543304 2.884013 6.361675 2.398260 1.445155 13 C 4.970112 2.361542 4.124113 2.411447 2.822511 14 C 3.954059 4.140521 6.358366 2.807430 4.993354 15 C 1.743236 4.157654 7.805797 2.977076 4.290844 16 C 5.210244 1.351953 3.580576 3.719872 3.282699 17 C 6.197039 3.606242 3.605027 2.741955 3.624346 18 C 2.533447 6.251921 9.921620 4.310578 5.665142 19 C 6.521045 2.334063 2.340048 4.850428 4.315320 20 C 7.351622 4.101257 2.350004 4.127309 4.583475 21 C 5.785883 3.399629 5.780861 4.212645 1.338844 22 C 1.710285 5.996622 10.106026 5.029069 5.791691 23 C 7.462403 3.583536 1.340257 4.976950 4.846856 24 C 3.971363 7.626328 11.066938 5.110507 6.666640 25 C 6.971952 4.997150 6.157558 4.057042 2.084010 26 C 4.692258 8.702096 12.365316 6.453694 7.744254 27 C 4.963194 8.061141 11.000589 4.867429 6.837382 28 C 6.063305 9.975265 13.459928 7.382177 8.796923 29 C 6.277350 9.419406 12.212194 6.038018 8.007109 30 C 6.748360 10.301835 13.394357 7.207003 8.918187 31 C 8.171126 11.690201 14.646899 8.435914 10.173217 32 H 2.788371 2.391906 6.061087 3.296030 4.032848 33 H 3.236646 3.872081 7.397211 2.524755 2.072514 34 H 3.184758 2.297558 6.429507 3.339602 2.055353 35 H 4.386930 4.974142 6.909983 2.510692 5.181551 36 H 4.820645 3.959644 5.425352 3.092922 5.111928 37 H 3.909455 4.667220 7.042210 3.831388 5.900315 38 H 5.131387 4.526914 6.302542 0.971617 2.522104 39 H 6.390548 4.478974 4.486515 2.329508 3.892092 40 H 6.939089 2.573554 2.603296 5.817702 4.983200 41 H 8.298961 5.180626 2.589107 4.749577 5.407962 42 H 5.648209 2.991228 5.848479 4.863950 2.123785 43 H 2.442464 6.800091 11.063082 6.058326 6.586997 44 H 7.925154 5.990407 6.566543 4.655568 3.121599 45 H 4.421187 8.664676 12.603351 6.928202 7.921604 46 H 4.892587 7.453043 10.082608 3.979371 6.236262 47 H 6.760154 10.823930 14.448680 8.405867 9.670240 48 H 7.097969 9.901933 12.328697 6.219854 8.365262 6 7 8 9 10 6 N 0.000000 7 N 5.204248 0.000000 8 N 7.028854 2.251474 0.000000 9 N 7.589674 10.928267 13.015644 0.000000 10 C 3.206311 2.955300 4.401962 10.344681 0.000000 11 C 2.479839 4.452473 5.824868 10.010362 1.553481 12 C 3.578670 2.420384 3.594063 10.433176 1.543458 13 C 4.636232 3.280934 4.147232 11.760787 1.526420 14 C 2.980765 5.377117 6.881307 10.012334 2.539416 15 C 1.295276 4.924651 6.456403 8.845459 2.526165 16 C 5.505435 4.074056 4.245690 12.877477 2.557936 17 C 5.434209 3.598191 4.517511 12.114007 2.540597 18 C 1.375815 6.065106 7.817160 6.845021 4.389916 19 C 6.826951 4.960155 4.705676 14.160291 3.846164 20 C 6.768998 4.565288 4.953387 13.457882 3.829750 21 C 6.083714 2.197316 1.321118 12.484982 3.520795 22 C 2.309369 6.452679 7.902995 7.752184 4.739267 23 C 7.345225 5.140296 5.021191 14.397711 4.310267 24 C 2.448551 6.839154 8.751592 5.378748 5.506121 25 C 6.509857 1.320299 1.352119 12.078687 4.057655 26 C 3.734603 7.966550 9.785655 4.820140 6.773434 27 C 2.820664 6.750700 8.845781 4.820469 5.595312 28 C 4.865379 8.866237 10.773852 3.501932 7.877976 29 C 4.202124 7.787353 9.924674 3.501710 6.886913 30 C 5.056140 8.789491 10.841455 2.586251 7.931261 31 C 6.448596 9.943033 12.020612 1.159574 9.251079 32 H 3.318618 4.916823 5.905592 10.905131 2.132806 33 H 3.018517 2.715310 4.196018 9.465848 2.150647 34 H 3.978302 3.295412 3.911179 11.034949 2.194117 35 H 2.728103 5.317584 7.084681 9.208042 2.809796 36 H 4.013433 5.452042 6.765695 10.960106 2.750839 37 H 3.219108 6.383888 7.831063 10.050983 3.485424 38 H 3.790422 2.022742 4.123670 9.717767 1.926987 39 H 5.191808 3.546971 4.890725 11.395405 2.708296 40 H 7.568832 5.763585 5.187840 15.011317 4.704377 41 H 7.498614 5.172441 5.592287 13.846234 4.699437 42 H 6.387238 3.221637 2.148650 13.042071 3.915853 43 H 3.348734 7.281980 8.627162 7.722345 5.747016 44 H 7.239863 2.096559 2.144287 12.326625 4.891221 45 H 4.094966 8.303493 9.956680 5.620073 7.044609 46 H 2.439095 6.067833 8.220660 5.636901 4.839988 47 H 5.828570 9.780556 11.619313 3.483845 8.844213 48 H 4.828669 7.987541 10.189997 3.483535 7.230793 11 12 13 14 15 11 C 0.000000 12 C 2.538276 0.000000 13 C 2.516121 2.524394 0.000000 14 C 1.526016 3.890852 3.054009 0.000000 15 C 1.500162 2.876504 3.848267 2.482254 0.000000 16 C 3.166280 3.065147 1.390058 3.838595 4.484043 17 C 3.538530 3.649035 1.392207 3.573179 4.871471 18 C 3.660008 4.401070 5.861165 4.259254 2.213813 19 C 4.436982 4.368962 2.443194 4.849795 5.816368 20 C 4.712587 4.803901 2.431752 4.633062 6.126363 21 C 4.793265 2.523243 3.432194 5.994421 5.377004 22 C 3.901931 4.473836 6.137235 4.769722 2.429266 23 C 5.049947 5.066275 2.783863 5.155741 6.497179 24 C 4.919920 5.544816 6.994129 5.289981 3.574091 25 C 5.581895 3.464060 3.998272 6.491640 6.157174 26 C 6.148156 6.641992 8.275862 6.582199 4.716050 27 C 5.193921 5.856760 7.018439 5.293077 4.109246 28 C 7.334851 7.787569 9.377963 7.640686 5.960128 29 C 6.552311 7.127285 8.284412 6.557498 5.490953 30 C 7.512506 8.004012 9.386098 7.633868 6.288032 31 C 8.884212 9.333581 10.683965 8.931740 7.696452 32 H 1.090410 2.802033 2.632181 2.152568 2.108892 33 H 2.846996 1.088497 3.443979 4.169452 2.625630 34 H 2.715794 1.085477 2.893246 4.193736 3.015360 35 H 2.153254 4.161431 3.517024 1.086995 2.720451 36 H 2.163791 4.222168 2.678624 1.088683 3.432373 37 H 2.157602 4.687469 3.994300 1.088448 2.727163 38 H 3.217883 2.428081 2.676729 3.756312 3.736718 39 H 3.718467 3.897176 2.125198 3.561221 4.885827 40 H 5.153879 5.039866 3.415772 5.640480 6.466074 41 H 5.587762 5.716840 3.414000 5.323780 6.974828 42 H 4.944724 2.859080 3.758424 6.230467 5.516977 43 H 4.933375 5.329908 7.130596 5.814582 3.485183 44 H 6.436078 4.443706 4.779871 7.212159 7.011221 45 H 6.334660 6.773234 8.533456 6.910961 4.843341 46 H 4.540148 5.301738 6.187174 4.506296 3.702326 47 H 8.272176 8.666212 10.353242 8.623805 6.853526 48 H 7.012331 7.592162 8.541520 6.864685 6.119756 16 17 18 19 20 16 C 0.000000 17 C 2.366274 0.000000 18 C 6.619034 6.743654 0.000000 19 C 1.380351 2.780327 7.973318 0.000000 20 C 2.749455 1.388173 8.081401 2.420981 0.000000 21 C 3.410949 4.182113 6.837005 4.138415 4.803959 22 C 6.631849 7.218653 1.368581 7.985828 8.492444 23 C 2.357773 2.379777 8.595397 1.383271 1.382083 24 C 7.888216 7.715410 1.466497 9.231527 9.083695 25 C 4.525839 4.135302 7.347749 5.119609 4.765891 26 C 9.090144 9.062557 2.502853 10.451073 10.430072 27 C 8.092444 7.500843 2.474474 9.379737 8.865014 28 C 10.282508 10.052038 3.768516 11.633364 11.429455 29 C 9.408337 8.663593 3.750610 10.677082 10.014758 30 C 10.429848 9.878057 4.258802 11.740744 11.245812 31 C 11.772755 11.092734 5.685458 13.067601 12.448315 32 H 2.762514 3.831068 4.305351 3.980808 4.797321 33 H 4.117830 4.453438 3.631472 5.440120 5.703983 34 H 2.948166 4.200713 4.651657 4.234452 5.202657 35 H 4.557487 3.782315 4.045262 5.572658 4.940353 36 H 3.380822 2.936855 5.318460 4.155769 3.786754 37 H 4.559823 4.568876 4.300743 5.513344 5.517289 38 H 3.949193 2.842183 4.895811 4.994587 4.150749 39 H 3.343331 1.079621 6.517608 3.859906 2.142434 40 H 2.146503 3.859162 8.638092 1.078886 3.402940 41 H 3.828933 2.159408 8.837481 3.391526 1.079593 42 H 3.353576 4.695471 7.066281 4.017774 5.210561 43 H 7.544203 8.250284 2.210310 8.889870 9.512500 44 H 5.393347 4.648211 8.085636 5.858480 5.160366 45 H 9.206125 9.448426 2.733132 10.574072 10.794108 46 H 7.339154 6.553545 2.660360 8.577782 7.901996 47 H 11.206783 11.074434 4.640878 12.568398 12.452193 48 H 9.751107 8.751556 4.615184 10.961410 10.064435 21 22 23 24 25 21 C 0.000000 22 C 6.794588 0.000000 23 C 4.761427 8.801130 0.000000 24 C 7.896993 2.531793 9.738288 0.000000 25 C 2.087192 7.657337 5.202124 8.123192 0.000000 26 C 8.912062 3.017738 11.033348 1.399114 9.211193 27 C 8.142956 3.764974 9.692634 1.398731 8.033550 28 C 9.995633 4.397476 12.129860 2.417564 10.092370 29 C 9.314031 4.943837 10.918865 2.418326 9.025802 30 C 10.182059 5.202125 12.082426 2.792498 10.011539 31 C 11.437429 6.605329 13.347380 4.219174 11.125001 32 H 4.767326 4.221242 4.829638 5.677526 5.908299 33 H 3.238240 3.781107 6.088279 4.662735 3.880067 34 H 2.642303 4.406639 5.187403 5.938125 4.126742 35 H 6.316206 4.846665 5.701290 4.826436 6.494259 36 H 5.972407 5.788614 4.296456 6.344348 6.424829 37 H 6.863799 4.692704 5.909489 5.329461 7.510085 38 H 3.744394 5.590553 5.040062 5.600093 3.221370 39 H 4.667911 7.183008 3.362953 7.319136 4.212922 40 H 4.590193 8.503087 2.156423 9.959865 5.817808 41 H 5.634977 9.354037 2.137044 9.740900 5.273591 42 H 1.077114 6.822616 4.896027 8.239063 3.143603 43 H 7.510561 1.076283 9.768498 2.937854 8.441201 44 H 3.128074 8.504517 5.727129 8.733179 1.077064 45 H 8.999934 2.719126 11.276574 2.156636 9.517248 46 H 7.567272 4.027405 8.792776 2.139491 7.355996 47 H 10.826221 5.055288 13.115517 3.397025 10.980659 48 H 9.688314 5.882221 11.070236 3.398094 9.187857 26 27 28 29 30 26 C 0.000000 27 C 2.409095 0.000000 28 C 1.381126 2.782172 0.000000 29 C 2.782992 1.382010 2.421670 0.000000 30 C 2.404923 2.404244 1.399017 1.397783 0.000000 31 C 3.708784 3.708928 2.447011 2.446681 1.426677 32 H 6.798921 6.118389 8.060083 7.492802 8.367518 33 H 5.702973 5.017585 6.813006 6.248772 7.052803 34 H 6.926376 6.457366 8.164212 7.769373 8.540765 35 H 6.178774 4.575782 7.104292 5.757543 6.927792 36 H 7.654318 6.268999 8.695242 7.498583 8.630899 37 H 6.517414 5.458540 7.590750 6.699233 7.673544 38 H 6.893377 5.306177 7.759671 6.384607 7.541393 39 H 8.694883 6.927005 9.576571 7.997739 9.270374 40 H 11.122671 10.213495 12.353341 11.538132 12.548130 41 H 11.112811 9.389157 12.037407 10.459186 11.743939 42 H 9.189184 8.638961 10.351605 9.865100 10.663634 43 H 2.908087 4.307776 4.241077 5.305480 5.281291 44 H 9.823977 8.504136 10.603842 9.388760 10.407378 45 H 1.080621 3.394007 2.125333 3.863551 3.378814 46 H 3.383140 1.079584 3.861669 2.140835 3.386959 47 H 2.140117 3.862378 1.080218 3.399824 2.152151 48 H 3.863337 2.141622 3.399978 1.080356 2.150882 31 32 33 34 35 31 C 0.000000 32 H 9.764245 0.000000 33 H 8.371115 3.318626 0.000000 34 H 9.910792 2.561178 1.772614 0.000000 35 H 8.163241 3.051395 4.246436 4.686718 0.000000 36 H 9.900105 2.502384 4.719998 4.512772 1.770725 37 H 8.970857 2.478119 4.894917 4.821611 1.768287 38 H 8.714326 4.021780 2.545181 3.482324 3.454637 39 H 10.416924 4.278812 4.487999 4.651799 3.448862 40 H 13.901422 4.516184 6.118423 4.701594 6.455629 41 H 12.881956 5.766362 6.551580 6.204084 5.486735 42 H 11.964966 4.685949 3.630208 2.540512 6.708263 43 H 6.614181 5.154575 4.596361 5.166515 5.904798 44 H 11.433615 6.842564 4.767269 5.174722 7.103011 45 H 4.570259 6.834458 5.858478 6.893847 6.665210 46 H 4.584525 5.546377 4.580536 6.000803 3.685655 47 H 2.667771 8.937529 7.673770 8.976818 8.131874 48 H 2.667351 8.015419 6.768695 8.332153 5.953030 36 37 38 39 40 36 H 0.000000 37 H 1.767678 0.000000 38 H 3.935561 4.792842 0.000000 39 H 3.062277 4.609422 2.380732 0.000000 40 H 4.977125 6.181374 5.966348 4.938713 0.000000 41 H 4.436847 6.201845 4.705441 2.493247 4.286163 42 H 6.206881 6.988939 4.556944 5.337525 4.234206 43 H 6.830282 5.665704 6.565649 8.234461 9.341334 44 H 7.102168 8.264604 3.738222 4.568636 6.585416 45 H 7.989924 6.770211 7.381702 9.192349 11.158632 46 H 5.410907 4.802467 4.451641 5.925602 9.461376 47 H 9.690551 8.521889 8.767136 10.624949 13.251748 48 H 7.718426 7.075208 6.510512 7.982177 11.878139 41 42 43 44 45 41 H 0.000000 42 H 6.127810 0.000000 43 H 10.392916 7.469109 0.000000 44 H 5.467771 4.156336 9.292065 0.000000 45 H 11.550232 9.157808 2.244037 10.207123 0.000000 46 H 8.379018 8.122420 4.776643 7.799227 4.282110 47 H 13.082078 11.137375 4.688565 11.499702 2.448234 48 H 10.402852 10.324355 6.323717 9.442870 4.943874 46 47 48 46 H 0.000000 47 H 4.941885 0.000000 48 H 2.473587 4.291381 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900898 0.0620266 0.0603177 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3737187121 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3339028256 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125083.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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 550. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 3335 437. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 550. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 3315 2912. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55927188 A.U. after 3 cycles NFock= 3 Conv=0.68D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000735 -0.000003212 -0.000002050 2 9 0.000000404 -0.000003335 -0.000000861 3 9 0.000000076 0.000000018 -0.000000531 4 8 -0.000000225 0.000001417 0.000000622 5 7 -0.000000301 -0.000001742 0.000002610 6 7 0.000000347 0.000000126 -0.000001529 7 7 -0.000000893 -0.000000194 0.000004454 8 7 -0.000001077 -0.000001760 0.000005014 9 7 -0.000000418 0.000004802 0.000000360 10 6 -0.000000063 -0.000000188 0.000000086 11 6 0.000000449 -0.000000676 -0.000001863 12 6 -0.000000292 -0.000001636 0.000001356 13 6 -0.000000021 -0.000000265 -0.000000147 14 6 0.000000570 0.000001014 -0.000003099 15 6 0.000000235 -0.000001087 -0.000001601 16 6 0.000000296 -0.000001696 -0.000000637 17 6 -0.000000060 0.000001388 0.000000248 18 6 0.000000418 -0.000000681 -0.000001124 19 6 0.000000340 -0.000001695 -0.000000601 20 6 -0.000000071 0.000001528 -0.000000020 21 6 -0.000000411 -0.000003115 0.000003618 22 6 0.000000531 -0.000002465 -0.000001735 23 6 0.000000047 -0.000000058 -0.000000407 24 6 0.000000142 0.000000471 -0.000000959 25 6 -0.000001084 -0.000000779 0.000005001 26 6 0.000000274 -0.000000218 -0.000001015 27 6 -0.000000040 0.000002357 -0.000000623 28 6 0.000000137 0.000000867 -0.000000660 29 6 -0.000000233 0.000003474 -0.000000298 30 6 -0.000000187 0.000002694 -0.000000172 31 6 -0.000000170 0.000003896 0.000000055 32 1 0.000000631 -0.000001808 -0.000002393 33 1 -0.000000276 -0.000001657 0.000001664 34 1 0.000000077 -0.000003138 0.000000755 35 1 0.000000420 0.000002198 -0.000002598 36 1 0.000000609 0.000001340 -0.000003180 37 1 0.000000902 0.000000717 -0.000004415 38 1 -0.000000504 0.000001386 0.000001885 39 1 -0.000000300 0.000002614 0.000000475 40 1 0.000000390 -0.000002908 -0.000001013 41 1 -0.000000246 0.000002772 0.000000218 42 1 -0.000000442 -0.000004233 0.000003184 43 1 0.000000579 -0.000003438 -0.000001730 44 1 -0.000001382 0.000000449 0.000006229 45 1 0.000000389 -0.000001644 -0.000001339 46 1 -0.000000073 0.000002894 -0.000000556 47 1 0.000000117 0.000000314 -0.000000737 48 1 -0.000000343 0.000004894 0.000000060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006229 RMS 0.000001823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000373 RMS 0.000000064 Search for a local minimum. Step number 35 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 DE= -1.50D-11 DEPred=-7.09D-12 R= 2.12D+00 Trust test= 2.12D+00 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00068 0.00250 0.00372 0.00399 0.00625 Eigenvalues --- 0.00835 0.00995 0.01277 0.01422 0.01607 Eigenvalues --- 0.01762 0.01865 0.01918 0.02114 0.02121 Eigenvalues --- 0.02180 0.02186 0.02198 0.02224 0.02229 Eigenvalues --- 0.02232 0.02241 0.02256 0.02266 0.02285 Eigenvalues --- 0.02297 0.02316 0.02320 0.02332 0.02462 Eigenvalues --- 0.02502 0.02538 0.02589 0.03239 0.03982 Eigenvalues --- 0.04527 0.04935 0.04993 0.05209 0.05568 Eigenvalues --- 0.05671 0.05751 0.06048 0.06336 0.06515 Eigenvalues --- 0.07602 0.08117 0.08575 0.09366 0.12787 Eigenvalues --- 0.14813 0.15501 0.15608 0.15978 0.15984 Eigenvalues --- 0.16001 0.16001 0.16002 0.16004 0.16016 Eigenvalues --- 0.16032 0.16057 0.16071 0.16580 0.17123 Eigenvalues --- 0.17957 0.19370 0.20229 0.21931 0.22191 Eigenvalues --- 0.22579 0.22850 0.23108 0.23906 0.24027 Eigenvalues --- 0.24395 0.24539 0.24733 0.24977 0.25072 Eigenvalues --- 0.25238 0.25783 0.26049 0.27069 0.27831 Eigenvalues --- 0.28438 0.29447 0.29849 0.30282 0.31896 Eigenvalues --- 0.33223 0.33283 0.34002 0.34601 0.34976 Eigenvalues --- 0.35005 0.35058 0.35284 0.35413 0.35883 Eigenvalues --- 0.35936 0.35947 0.35980 0.36021 0.36071 Eigenvalues --- 0.36164 0.36310 0.36438 0.36502 0.36841 Eigenvalues --- 0.37609 0.41662 0.41997 0.42306 0.42951 Eigenvalues --- 0.43522 0.44923 0.45435 0.46345 0.46680 Eigenvalues --- 0.47063 0.47378 0.48018 0.48108 0.48317 Eigenvalues --- 0.48579 0.49844 0.50323 0.51648 0.52502 Eigenvalues --- 0.53618 0.53797 0.55816 0.57363 0.61366 Eigenvalues --- 0.65622 0.66222 1.28722 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-6.49176703D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.27305 0.72695 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002657 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29424 -0.00000 0.00000 -0.00000 -0.00000 3.29424 R2 3.23197 -0.00000 0.00000 -0.00000 0.00000 3.23197 R3 2.55482 -0.00000 -0.00000 0.00000 -0.00000 2.55482 R4 2.53272 0.00000 0.00000 -0.00000 -0.00000 2.53272 R5 2.65782 0.00000 0.00000 -0.00000 -0.00000 2.65782 R6 1.83609 -0.00000 -0.00000 -0.00000 -0.00000 1.83609 R7 2.55153 -0.00000 0.00000 -0.00000 -0.00000 2.55153 R8 2.73095 -0.00000 -0.00000 -0.00000 -0.00000 2.73095 R9 2.53005 0.00000 0.00000 -0.00000 0.00000 2.53005 R10 2.44772 0.00000 0.00000 0.00000 0.00000 2.44772 R11 2.59991 0.00000 -0.00000 -0.00000 -0.00000 2.59991 R12 2.49500 -0.00000 -0.00000 0.00000 -0.00000 2.49500 R13 2.49655 0.00000 0.00000 0.00000 0.00000 2.49655 R14 2.55513 -0.00000 -0.00000 0.00000 0.00000 2.55513 R15 2.19128 -0.00000 0.00000 -0.00000 0.00000 2.19128 R16 2.93565 0.00000 0.00000 0.00000 0.00000 2.93565 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88452 -0.00000 -0.00000 0.00000 0.00000 2.88452 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83490 0.00000 -0.00000 0.00000 0.00000 2.83490 R21 2.06058 -0.00000 -0.00000 0.00000 -0.00000 2.06058 R22 2.05696 -0.00000 -0.00000 -0.00000 -0.00000 2.05696 R23 2.05125 -0.00000 -0.00000 -0.00000 -0.00000 2.05125 R24 2.62683 -0.00000 -0.00000 -0.00000 -0.00000 2.62683 R25 2.63089 -0.00000 0.00000 -0.00000 0.00000 2.63089 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05731 -0.00000 -0.00000 -0.00000 -0.00000 2.05731 R28 2.05687 0.00000 0.00000 -0.00000 0.00000 2.05687 R29 2.60848 -0.00000 -0.00000 -0.00000 -0.00000 2.60848 R30 2.62327 0.00000 -0.00000 0.00000 0.00000 2.62327 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58624 -0.00000 -0.00000 -0.00000 -0.00000 2.58624 R33 2.77128 0.00000 -0.00000 0.00000 -0.00000 2.77128 R34 2.61400 0.00000 0.00000 0.00000 0.00000 2.61400 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 0.00000 0.00000 -0.00000 0.00000 2.61176 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03545 0.00000 0.00000 -0.00000 0.00000 2.03545 R39 2.03388 -0.00000 0.00000 -0.00000 0.00000 2.03388 R40 2.64394 0.00000 -0.00000 -0.00000 -0.00000 2.64394 R41 2.64322 0.00000 0.00000 0.00000 0.00000 2.64322 R42 2.03536 -0.00000 -0.00000 0.00000 -0.00000 2.03536 R43 2.60995 0.00000 0.00000 0.00000 0.00000 2.60995 R44 2.04208 0.00000 0.00000 -0.00000 0.00000 2.04208 R45 2.61162 0.00000 -0.00000 -0.00000 -0.00000 2.61162 R46 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R47 2.64376 0.00000 -0.00000 0.00000 0.00000 2.64376 R48 2.04132 -0.00000 -0.00000 0.00000 -0.00000 2.04132 R49 2.64143 0.00000 -0.00000 0.00000 0.00000 2.64143 R50 2.04158 0.00000 -0.00000 0.00000 0.00000 2.04158 R51 2.69603 0.00000 -0.00000 0.00000 0.00000 2.69603 A1 1.56030 0.00000 0.00000 0.00000 0.00000 1.56030 A2 1.86446 0.00000 0.00000 -0.00000 -0.00000 1.86446 A3 2.09305 -0.00000 0.00000 -0.00000 0.00000 2.09305 A4 1.91283 -0.00000 -0.00000 0.00000 -0.00000 1.91283 A5 2.26839 0.00000 -0.00000 -0.00000 -0.00000 2.26839 A6 1.95332 0.00000 0.00000 -0.00000 -0.00000 1.95332 A7 1.79044 0.00000 0.00000 -0.00000 0.00000 1.79044 A8 1.79170 -0.00000 -0.00000 -0.00000 -0.00000 1.79170 A9 1.87202 -0.00000 0.00000 0.00000 0.00000 1.87202 A10 1.89700 -0.00000 0.00000 -0.00000 0.00000 1.89700 A11 1.92941 0.00000 -0.00000 0.00000 -0.00000 1.92941 A12 1.92145 0.00000 0.00000 -0.00000 0.00000 1.92145 A13 1.91215 -0.00000 -0.00000 -0.00000 -0.00000 1.91215 A14 1.93090 -0.00000 0.00000 0.00000 0.00000 1.93090 A15 1.93901 -0.00000 -0.00000 0.00000 -0.00000 1.93901 A16 1.94823 0.00000 -0.00000 0.00000 0.00000 1.94823 A17 1.85396 0.00000 0.00000 -0.00000 0.00000 1.85396 A18 1.92368 -0.00000 -0.00000 -0.00000 -0.00000 1.92368 A19 1.91271 0.00000 -0.00000 0.00000 -0.00000 1.91271 A20 1.88398 -0.00000 0.00000 0.00000 0.00000 1.88398 A21 1.92838 -0.00000 -0.00000 0.00000 -0.00000 1.92838 A22 1.90165 0.00000 0.00000 0.00000 0.00000 1.90165 A23 1.88102 0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89118 0.00000 0.00000 -0.00000 -0.00000 1.89118 A25 1.95426 0.00000 -0.00000 0.00000 0.00000 1.95426 A26 1.90677 -0.00000 0.00000 -0.00000 -0.00000 1.90677 A27 2.13823 -0.00000 -0.00000 0.00000 -0.00000 2.13823 A28 2.11114 0.00000 -0.00000 0.00000 0.00000 2.11114 A29 2.03381 0.00000 0.00000 -0.00000 -0.00000 2.03381 A30 1.91715 0.00000 0.00000 -0.00000 -0.00000 1.91715 A31 1.93000 -0.00000 0.00000 -0.00000 0.00000 1.93000 A32 1.92166 -0.00000 -0.00000 -0.00000 -0.00000 1.92166 A33 1.90157 -0.00000 0.00000 0.00000 0.00000 1.90157 A34 1.89802 0.00000 -0.00000 0.00000 0.00000 1.89802 A35 1.89490 0.00000 -0.00000 0.00000 -0.00000 1.89490 A36 1.98687 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000180 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.571924D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746895 -1.564138 2.599605 2 9 0 -3.557590 -0.955799 1.729739 3 9 0 -6.923195 -0.957232 -1.512978 4 8 0 -0.782838 0.323472 -1.210057 5 7 0 -2.190896 1.985917 0.815876 6 7 0 1.565308 -1.041176 0.233483 7 7 0 -1.983111 2.729342 -0.291922 8 7 0 -3.806819 3.454482 0.811435 9 7 0 8.667526 0.760238 -1.745542 10 6 0 -1.504054 -0.181391 -0.113205 11 6 0 -0.862955 -1.542770 0.272724 12 6 0 -1.381214 0.814033 1.059954 13 6 0 -2.968623 -0.393992 -0.487099 14 6 0 -0.774576 -2.470506 -0.935672 15 6 0 0.493554 -1.360726 0.886913 16 6 0 -3.929622 -0.773393 0.442845 17 6 0 -3.407213 -0.212908 -1.795949 18 6 0 2.658497 -0.932434 1.061723 19 6 0 -5.260532 -0.969388 0.133602 20 6 0 -4.733926 -0.399054 -2.159552 21 6 0 -3.286705 2.421446 1.449927 22 6 0 2.399191 -1.179561 2.382594 23 6 0 -5.637088 -0.774507 -1.183086 24 6 0 3.955954 -0.572926 0.480371 25 6 0 -2.977219 3.597037 -0.246709 26 6 0 5.120945 -0.527826 1.253859 27 6 0 4.037526 -0.266510 -0.881945 28 6 0 6.333095 -0.184618 0.687812 29 6 0 5.244969 0.077316 -1.459712 30 6 0 6.401459 0.120433 -0.675830 31 6 0 7.651545 0.473567 -1.265735 32 1 0 -1.516169 -1.984541 1.025814 33 1 0 -0.338944 1.115953 1.145643 34 1 0 -1.705542 0.376917 1.999103 35 1 0 -0.101743 -2.047485 -1.677230 36 1 0 -1.756317 -2.606981 -1.385995 37 1 0 -0.393785 -3.444141 -0.632767 38 1 0 -1.027181 1.259502 -1.300511 39 1 0 -2.679512 0.075272 -2.539579 40 1 0 -5.971724 -1.259378 0.891301 41 1 0 -5.066857 -0.257704 -3.176753 42 1 0 -3.654073 1.967730 2.355111 43 1 0 3.073914 -1.158357 3.220857 44 1 0 -3.099279 4.356408 -1.000713 45 1 0 5.085782 -0.767027 2.307087 46 1 0 3.137984 -0.301438 -1.477853 47 1 0 7.227707 -0.153437 1.292434 48 1 0 5.299049 0.313095 -2.512638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433433 0.000000 3 F 8.724217 4.673598 0.000000 4 O 4.518482 4.240069 6.279805 0.000000 5 N 4.941174 3.369969 6.039896 2.975022 0.000000 6 N 2.557699 5.337617 8.666711 3.075689 4.859172 7 N 5.852165 4.488470 6.283808 2.841098 1.350211 8 N 7.008595 4.511760 5.880300 4.799387 2.183554 9 N 9.328420 12.824812 15.686758 9.475594 11.223568 10 C 3.786568 2.865861 5.650521 1.406457 2.456048 11 C 2.829567 3.119051 6.344927 2.384936 3.809209 12 C 3.543313 2.884013 6.361676 2.398260 1.445155 13 C 4.970117 2.361542 4.124113 2.411447 2.822511 14 C 3.954056 4.140521 6.358365 2.807430 4.993354 15 C 1.743236 4.157654 7.805797 2.977076 4.290844 16 C 5.210249 1.351952 3.580576 3.719872 3.282699 17 C 6.197042 3.606241 3.605027 2.741955 3.624347 18 C 2.533447 6.251922 9.921619 4.310576 5.665142 19 C 6.521049 2.334063 2.340048 4.850428 4.315321 20 C 7.351625 4.101257 2.350004 4.127309 4.583476 21 C 5.785894 3.399626 5.780860 4.212643 1.338844 22 C 1.710285 5.996626 10.106028 5.029071 5.791698 23 C 7.462406 3.583536 1.340257 4.976950 4.846857 24 C 3.971362 7.626327 11.066934 5.110502 6.666634 25 C 6.971962 4.997149 6.157559 4.057041 2.084010 26 C 4.692259 8.702102 12.365318 6.453700 7.744273 27 C 4.963192 8.061128 11.000577 4.867406 6.837343 28 C 6.063305 9.975269 13.459928 7.382179 8.796934 29 C 6.277349 9.419394 12.212181 6.037995 8.007069 30 C 6.748359 10.301830 13.394349 7.206993 8.918172 31 C 8.171126 11.690195 14.646890 8.435902 10.173198 32 H 2.788371 2.391906 6.061086 3.296030 4.032848 33 H 3.236655 3.872081 7.397211 2.524756 2.072514 34 H 3.184768 2.297557 6.429508 3.339602 2.055353 35 H 4.386927 4.974143 6.909982 2.510693 5.181551 36 H 4.820643 3.959645 5.425351 3.092922 5.111928 37 H 3.909449 4.667220 7.042208 3.831388 5.900314 38 H 5.131393 4.526914 6.302543 0.971617 2.522104 39 H 6.390551 4.478974 4.486515 2.329508 3.892093 40 H 6.939093 2.573554 2.603296 5.817702 4.983200 41 H 8.298963 5.180626 2.589107 4.749577 5.407964 42 H 5.648220 2.991224 5.848476 4.863949 2.123785 43 H 2.442464 6.800096 11.063085 6.058329 6.587004 44 H 7.925163 5.990406 6.566545 4.655567 3.121599 45 H 4.421188 8.664690 12.603358 6.928217 7.921645 46 H 4.892584 7.453022 10.082590 3.979330 6.236196 47 H 6.760155 10.823939 14.448684 8.405875 9.670265 48 H 7.097968 9.901914 12.328678 6.219821 8.365203 6 7 8 9 10 6 N 0.000000 7 N 5.204242 0.000000 8 N 7.028849 2.251474 0.000000 9 N 7.589672 10.928241 13.015620 0.000000 10 C 3.206308 2.955301 4.401961 10.344671 0.000000 11 C 2.479839 4.452473 5.824867 10.010360 1.553481 12 C 3.578666 2.420384 3.594063 10.433162 1.543458 13 C 4.636229 3.280936 4.147230 11.760778 1.526420 14 C 2.980766 5.377117 6.881305 10.012336 2.539416 15 C 1.295276 4.924651 6.456403 8.845458 2.526165 16 C 5.505433 4.074057 4.245688 12.877468 2.557936 17 C 5.434206 3.598194 4.517509 12.113995 2.540597 18 C 1.375815 6.065104 7.817160 6.845020 4.389915 19 C 6.826949 4.960158 4.705674 14.160282 3.846164 20 C 6.768995 4.565291 4.953386 13.457871 3.829750 21 C 6.083710 2.197316 1.321118 12.484962 3.520794 22 C 2.309370 6.452684 7.903003 7.752184 4.739270 23 C 7.345223 5.140299 5.021190 14.397701 4.310267 24 C 2.448551 6.839145 8.751586 5.378747 5.506117 25 C 6.509851 1.320299 1.352119 12.078659 4.057654 26 C 3.734601 7.966568 9.785677 4.820140 6.773440 27 C 2.820664 6.750654 8.845737 4.820468 5.595293 28 C 4.865377 8.866247 10.773866 3.501932 7.877979 29 C 4.202123 7.787305 9.924627 3.501710 6.886895 30 C 5.056139 8.789472 10.841438 2.586251 7.931253 31 C 6.448595 9.943010 12.020591 1.159574 9.251070 32 H 3.318619 4.916823 5.905591 10.905131 2.132806 33 H 3.018512 2.715309 4.196019 9.465832 2.150647 34 H 3.978299 3.295412 3.911179 11.034937 2.194117 35 H 2.728103 5.317585 7.084680 9.208043 2.809797 36 H 4.013434 5.452043 6.765692 10.960106 2.750839 37 H 3.219111 6.383888 7.831062 10.050991 3.485424 38 H 3.790417 2.022742 4.123669 9.717749 1.926987 39 H 5.191805 3.546974 4.890724 11.395392 2.708296 40 H 7.568830 5.763587 5.187839 15.011310 4.704377 41 H 7.498611 5.172445 5.592286 13.846222 4.699437 42 H 6.387234 3.221637 2.148650 13.042055 3.915851 43 H 3.348734 7.281986 8.627171 7.722345 5.747019 44 H 7.239857 2.096559 2.144287 12.326594 4.891220 45 H 4.094963 8.303535 9.956730 5.620073 7.044624 46 H 2.439096 6.067757 8.220587 5.636901 4.839957 47 H 5.828569 9.780581 11.619346 3.483845 8.844221 48 H 4.828670 7.987471 10.189927 3.483534 7.230768 11 12 13 14 15 11 C 0.000000 12 C 2.538276 0.000000 13 C 2.516120 2.524394 0.000000 14 C 1.526016 3.890852 3.054009 0.000000 15 C 1.500162 2.876505 3.848267 2.482253 0.000000 16 C 3.166279 3.065147 1.390058 3.838595 4.484043 17 C 3.538530 3.649036 1.392207 3.573178 4.871471 18 C 3.660007 4.401070 5.861165 4.259253 2.213813 19 C 4.436981 4.368962 2.443194 4.849794 5.816368 20 C 4.712586 4.803902 2.431752 4.633060 6.126362 21 C 4.793264 2.523243 3.432192 5.994420 5.377005 22 C 3.901931 4.473841 6.137238 4.769719 2.429266 23 C 5.049946 5.066276 2.783863 5.155740 6.497179 24 C 4.919919 5.544812 6.994125 5.289982 3.574090 25 C 5.581894 3.464060 3.998271 6.491639 6.157174 26 C 6.148154 6.642007 8.275866 6.582189 4.716049 27 C 5.193921 5.856730 7.018424 5.293090 4.109246 28 C 7.334850 7.787577 9.377964 7.640679 5.960127 29 C 6.552310 7.127256 8.284396 6.557510 5.490953 30 C 7.512504 8.004001 9.386090 7.633869 6.288031 31 C 8.884210 9.333568 10.683956 8.931742 7.696451 32 H 1.090410 2.802034 2.632181 2.152568 2.108892 33 H 2.846996 1.088497 3.443979 4.169452 2.625630 34 H 2.715794 1.085477 2.893246 4.193736 3.015360 35 H 2.153254 4.161431 3.517024 1.086995 2.720450 36 H 2.163791 4.222168 2.678623 1.088683 3.432373 37 H 2.157602 4.687469 3.994299 1.088448 2.727162 38 H 3.217883 2.428081 2.676729 3.756312 3.736718 39 H 3.718466 3.897176 2.125198 3.561219 4.885826 40 H 5.153879 5.039867 3.415772 5.640479 6.466074 41 H 5.587761 5.716841 3.414000 5.323778 6.974827 42 H 4.944723 2.859080 3.758421 6.230465 5.516977 43 H 4.933376 5.329915 7.130599 5.814580 3.485183 44 H 6.436077 4.443705 4.779871 7.212158 7.011221 45 H 6.334658 6.773266 8.533468 6.910942 4.843339 46 H 4.540147 5.301687 6.187148 4.506322 3.702326 47 H 8.272174 8.666231 10.353248 8.623792 6.853525 48 H 7.012330 7.592119 8.541497 6.864705 6.119755 16 17 18 19 20 16 C 0.000000 17 C 2.366274 0.000000 18 C 6.619034 6.743652 0.000000 19 C 1.380350 2.780327 7.973317 0.000000 20 C 2.749455 1.388173 8.081400 2.420981 0.000000 21 C 3.410947 4.182112 6.837005 4.138413 4.803957 22 C 6.631852 7.218654 1.368580 7.985831 8.492446 23 C 2.357773 2.379777 8.595396 1.383271 1.382083 24 C 7.888213 7.715406 1.466497 9.231525 9.083691 25 C 4.525839 4.135302 7.347748 5.119609 4.765893 26 C 9.090149 9.062560 2.502853 10.451077 10.430074 27 C 8.092431 7.500827 2.474473 9.379725 8.864999 28 C 10.282511 10.052038 3.768516 11.633366 11.429454 29 C 9.408324 8.663576 3.750610 10.677069 10.014742 30 C 10.429841 9.878048 4.258801 11.740738 11.245804 31 C 11.772748 11.092724 5.685458 13.067594 12.448304 32 H 2.762514 3.831067 4.305352 3.980808 4.797320 33 H 4.117830 4.453439 3.631471 5.440120 5.703984 34 H 2.948166 4.200714 4.651658 4.234452 5.202658 35 H 4.557487 3.782314 4.045260 5.572658 4.940353 36 H 3.380822 2.936853 5.318460 4.155768 3.786752 37 H 4.559822 4.568874 4.300743 5.513343 5.517287 38 H 3.949192 2.842183 4.895810 4.994587 4.150750 39 H 3.343331 1.079621 6.517606 3.859906 2.142434 40 H 2.146503 3.859162 8.638093 1.078886 3.402940 41 H 3.828933 2.159408 8.837479 3.391526 1.079593 42 H 3.353572 4.695468 7.066282 4.017770 5.210559 43 H 7.544207 8.250286 2.210310 8.889873 9.512502 44 H 5.393347 4.648212 8.085634 5.858480 5.160368 45 H 9.206136 9.448435 2.733131 10.574082 10.794116 46 H 7.339133 6.553520 2.660359 8.577762 7.901975 47 H 11.206789 11.074438 4.640878 12.568404 12.452197 48 H 9.751087 8.751533 4.615183 10.961391 10.064413 21 22 23 24 25 21 C 0.000000 22 C 6.794596 0.000000 23 C 4.761426 8.801132 0.000000 24 C 7.896988 2.531793 9.738285 0.000000 25 C 2.087192 7.657343 5.202125 8.123185 0.000000 26 C 8.912084 3.017739 11.033351 1.399114 9.211214 27 C 8.142917 3.764973 9.692621 1.398731 8.033503 28 C 9.995647 4.397477 12.129861 2.417563 10.092383 29 C 9.313991 4.943836 10.918851 2.418325 9.025752 30 C 10.182045 5.202124 12.082419 2.792497 10.011520 31 C 11.437412 6.605329 13.347371 4.219173 11.124977 32 H 4.767325 4.221242 4.829637 5.677526 5.908298 33 H 3.238240 3.781113 6.088280 4.662730 3.880067 34 H 2.642304 4.406646 5.187403 5.938122 4.126742 35 H 6.316205 4.846662 5.701290 4.826435 6.494258 36 H 5.972405 5.788613 4.296454 6.344348 6.424828 37 H 6.863798 4.692700 5.909487 5.329464 7.510084 38 H 3.744393 5.590556 5.040063 5.600087 3.221369 39 H 4.667910 7.183009 3.362953 7.319131 4.212922 40 H 4.590191 8.503090 2.156423 9.959863 5.817808 41 H 5.634976 9.354038 2.137044 9.740896 5.273592 42 H 1.077114 6.822624 4.896023 8.239059 3.143603 43 H 7.510570 1.076283 9.768501 2.937854 8.441208 44 H 3.128074 8.504522 5.727130 8.733170 1.077064 45 H 8.999980 2.719129 11.276583 2.156636 9.517296 46 H 7.567207 4.027402 8.792757 2.139492 7.355918 47 H 10.826250 5.055289 13.115521 3.397025 10.980689 48 H 9.688253 5.882219 11.070216 3.398094 9.187781 26 27 28 29 30 26 C 0.000000 27 C 2.409096 0.000000 28 C 1.381126 2.782172 0.000000 29 C 2.782993 1.382010 2.421670 0.000000 30 C 2.404923 2.404244 1.399017 1.397783 0.000000 31 C 3.708784 3.708928 2.447011 2.446681 1.426677 32 H 6.798919 6.118390 8.060082 7.492803 8.367517 33 H 5.702991 5.017549 6.813017 6.248738 7.052790 34 H 6.926390 6.457342 8.164221 7.769348 8.540756 35 H 6.178763 4.575794 7.104283 5.757554 6.927792 36 H 7.654309 6.269009 8.695234 7.498593 8.630900 37 H 6.517399 5.458566 7.590740 6.699257 7.673551 38 H 6.893388 5.306144 7.759676 6.384573 7.541379 39 H 8.694885 6.926988 9.576570 7.997720 9.270364 40 H 11.122676 10.213484 12.353343 11.538120 12.548125 41 H 11.112812 9.389143 12.037405 10.459170 11.743930 42 H 9.189205 8.638926 10.351619 9.865064 10.663622 43 H 2.908089 4.307774 4.241078 5.305478 5.281290 44 H 9.823998 8.504085 10.603854 9.388706 10.407356 45 H 1.080621 3.394007 2.125333 3.863552 3.378814 46 H 3.383140 1.079584 3.861669 2.140835 3.386959 47 H 2.140117 3.862378 1.080218 3.399824 2.152151 48 H 3.863337 2.141622 3.399978 1.080356 2.150882 31 32 33 34 35 31 C 0.000000 32 H 9.764245 0.000000 33 H 8.371100 3.318626 0.000000 34 H 9.910782 2.561179 1.772614 0.000000 35 H 8.163241 3.051395 4.246436 4.686718 0.000000 36 H 9.900106 2.502384 4.719997 4.512772 1.770725 37 H 8.970865 2.478119 4.894917 4.821611 1.768287 38 H 8.714310 4.021780 2.545181 3.482325 3.454637 39 H 10.416913 4.278811 4.488000 4.651800 3.448861 40 H 13.901416 4.516184 6.118423 4.701594 6.455629 41 H 12.881945 5.766361 6.551580 6.204084 5.486734 42 H 11.964951 4.685948 3.630209 2.540511 6.708262 43 H 6.614181 5.154576 4.596368 5.166522 5.904795 44 H 11.433588 6.842564 4.767268 5.174722 7.103010 45 H 4.570259 6.834454 5.858517 6.893878 6.665191 46 H 4.584525 5.546379 4.580475 6.000761 3.685683 47 H 2.667771 8.937528 7.673793 8.976837 8.131860 48 H 2.667351 8.015421 6.768646 8.332117 5.953049 36 37 38 39 40 36 H 0.000000 37 H 1.767678 0.000000 38 H 3.935561 4.792842 0.000000 39 H 3.062274 4.609420 2.380733 0.000000 40 H 4.977125 6.181373 5.966348 4.938713 0.000000 41 H 4.436845 6.201843 4.705442 2.493247 4.286163 42 H 6.206878 6.988937 4.556942 5.337523 4.234202 43 H 6.830280 5.665700 6.565652 8.234463 9.341338 44 H 7.102167 8.264603 3.738221 4.568636 6.585416 45 H 7.989907 6.770180 7.381728 9.192358 11.158642 46 H 5.410928 4.802514 4.451582 5.925574 9.461359 47 H 9.690539 8.521870 8.767151 10.624953 13.251754 48 H 7.718442 7.075245 6.510462 7.982150 11.878122 41 42 43 44 45 41 H 0.000000 42 H 6.127808 0.000000 43 H 10.392918 7.469120 0.000000 44 H 5.467773 4.156337 9.292072 0.000000 45 H 11.550238 9.157853 2.244043 10.207172 0.000000 46 H 8.378997 8.122362 4.776640 7.799144 4.282110 47 H 13.082080 11.137404 4.688568 11.499733 2.448235 48 H 10.402830 10.324301 6.323714 9.442786 4.943875 46 47 48 46 H 0.000000 47 H 4.941885 0.000000 48 H 2.473587 4.291381 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900894 0.0620267 0.0603178 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3740322097 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3342163205 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125083.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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 238. Iteration 1 A*A^-1 deviation from orthogonality is 3.41D-15 for 1329 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 38. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 2249 2034. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55927188 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 0.000000620 -0.000003245 -0.000002009 2 9 0.000000406 -0.000003334 -0.000000824 3 9 0.000000110 0.000000026 -0.000000528 4 8 -0.000000222 0.000001375 0.000000621 5 7 -0.000000689 -0.000001686 0.000003070 6 7 0.000000245 0.000000132 -0.000001342 7 7 -0.000000745 -0.000000092 0.000003884 8 7 -0.000000899 -0.000002246 0.000005243 9 7 -0.000000432 0.000004790 0.000000389 10 6 0.000000025 -0.000000290 0.000000011 11 6 0.000000451 -0.000000636 -0.000001838 12 6 -0.000000117 -0.000001883 0.000001342 13 6 0.000000055 -0.000000205 -0.000000126 14 6 0.000000598 0.000001029 -0.000003095 15 6 0.000000500 -0.000001029 -0.000001761 16 6 0.000000234 -0.000001723 -0.000000528 17 6 -0.000000139 0.000001413 0.000000133 18 6 0.000000329 -0.000000653 -0.000001431 19 6 0.000000243 -0.000001696 -0.000000699 20 6 -0.000000112 0.000001512 0.000000023 21 6 -0.000000638 -0.000002869 0.000003621 22 6 0.000000519 -0.000002495 -0.000001626 23 6 0.000000103 -0.000000049 -0.000000391 24 6 0.000000224 0.000000493 -0.000000987 25 6 -0.000001087 -0.000000581 0.000005074 26 6 0.000000176 -0.000000203 -0.000001031 27 6 -0.000000025 0.000002308 -0.000000561 28 6 0.000000061 0.000000883 -0.000000595 29 6 -0.000000234 0.000003421 -0.000000262 30 6 -0.000000179 0.000002725 -0.000000308 31 6 -0.000000157 0.000003905 0.000000017 32 1 0.000000629 -0.000001809 -0.000002371 33 1 -0.000000226 -0.000001629 0.000001653 34 1 0.000000034 -0.000003151 0.000000784 35 1 0.000000400 0.000002192 -0.000002576 36 1 0.000000594 0.000001333 -0.000003187 37 1 0.000000899 0.000000726 -0.000004421 38 1 -0.000000520 0.000001430 0.000001905 39 1 -0.000000270 0.000002617 0.000000470 40 1 0.000000418 -0.000002908 -0.000001010 41 1 -0.000000237 0.000002775 0.000000245 42 1 -0.000000361 -0.000004162 0.000003020 43 1 0.000000604 -0.000003416 -0.000001670 44 1 -0.000001367 0.000000447 0.000006210 45 1 0.000000405 -0.000001600 -0.000001351 46 1 -0.000000057 0.000002849 -0.000000549 47 1 0.000000158 0.000000363 -0.000000709 48 1 -0.000000327 0.000004844 0.000000069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006210 RMS 0.000001820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000121 RMS 0.000000031 Search for a local minimum. Step number 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= 4.23D-11 DEPred=-2.57D-11 R=-1.64D+00 Trust test=-1.64D+00 RLast= 8.30D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00099 0.00211 0.00290 0.00405 0.00622 Eigenvalues --- 0.00816 0.00990 0.01263 0.01407 0.01607 Eigenvalues --- 0.01740 0.01864 0.01915 0.02114 0.02121 Eigenvalues --- 0.02180 0.02186 0.02199 0.02223 0.02231 Eigenvalues --- 0.02232 0.02242 0.02256 0.02264 0.02285 Eigenvalues --- 0.02297 0.02316 0.02320 0.02332 0.02467 Eigenvalues --- 0.02496 0.02538 0.02580 0.03246 0.04005 Eigenvalues --- 0.04527 0.04967 0.05003 0.05218 0.05569 Eigenvalues --- 0.05672 0.05751 0.06034 0.06355 0.06503 Eigenvalues --- 0.07576 0.08187 0.08488 0.09391 0.12725 Eigenvalues --- 0.14745 0.15514 0.15622 0.15978 0.15988 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16016 Eigenvalues --- 0.16024 0.16041 0.16069 0.16496 0.17106 Eigenvalues --- 0.18056 0.19433 0.20432 0.21905 0.22143 Eigenvalues --- 0.22669 0.22881 0.23038 0.23889 0.24045 Eigenvalues --- 0.24360 0.24610 0.24734 0.24970 0.25071 Eigenvalues --- 0.25248 0.25794 0.26016 0.27202 0.27988 Eigenvalues --- 0.28449 0.29460 0.30045 0.30291 0.32022 Eigenvalues --- 0.33224 0.33383 0.33959 0.34620 0.34969 Eigenvalues --- 0.34996 0.35057 0.35285 0.35420 0.35871 Eigenvalues --- 0.35933 0.35951 0.35982 0.36021 0.36063 Eigenvalues --- 0.36149 0.36311 0.36428 0.36492 0.36796 Eigenvalues --- 0.37530 0.41571 0.42026 0.42302 0.42948 Eigenvalues --- 0.43527 0.45016 0.45593 0.46350 0.46493 Eigenvalues --- 0.47011 0.47378 0.47915 0.48115 0.48312 Eigenvalues --- 0.48538 0.49630 0.50040 0.51725 0.52655 Eigenvalues --- 0.53535 0.53806 0.55730 0.57409 0.61717 Eigenvalues --- 0.65629 0.66387 1.28660 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-1.90461389D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.60936 0.39064 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001388 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29424 0.00000 0.00000 0.00000 0.00000 3.29424 R2 3.23197 0.00000 -0.00000 -0.00000 -0.00000 3.23197 R3 2.55482 0.00000 0.00000 0.00000 0.00000 2.55482 R4 2.53272 0.00000 0.00000 0.00000 0.00000 2.53272 R5 2.65782 -0.00000 0.00000 0.00000 0.00000 2.65782 R6 1.83609 0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55153 0.00000 0.00000 -0.00000 -0.00000 2.55153 R8 2.73095 0.00000 0.00000 0.00000 0.00000 2.73095 R9 2.53005 -0.00000 -0.00000 -0.00000 -0.00000 2.53005 R10 2.44772 -0.00000 -0.00000 -0.00000 -0.00000 2.44772 R11 2.59991 -0.00000 0.00000 0.00000 0.00000 2.59991 R12 2.49500 -0.00000 0.00000 -0.00000 -0.00000 2.49500 R13 2.49655 -0.00000 -0.00000 0.00000 0.00000 2.49655 R14 2.55513 0.00000 -0.00000 0.00000 0.00000 2.55514 R15 2.19128 -0.00000 -0.00000 -0.00000 -0.00000 2.19128 R16 2.93565 -0.00000 -0.00000 0.00000 0.00000 2.93565 R17 2.91671 0.00000 -0.00000 -0.00000 -0.00000 2.91671 R18 2.88452 -0.00000 -0.00000 -0.00000 -0.00000 2.88452 R19 2.88375 -0.00000 -0.00000 -0.00000 -0.00000 2.88375 R20 2.83490 -0.00000 -0.00000 -0.00000 -0.00000 2.83490 R21 2.06058 0.00000 0.00000 -0.00000 -0.00000 2.06058 R22 2.05696 0.00000 0.00000 -0.00000 0.00000 2.05696 R23 2.05125 -0.00000 0.00000 -0.00000 -0.00000 2.05125 R24 2.62683 0.00000 0.00000 -0.00000 -0.00000 2.62683 R25 2.63089 0.00000 -0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 -0.00000 -0.00000 -0.00000 -0.00000 2.05412 R27 2.05731 0.00000 0.00000 -0.00000 -0.00000 2.05731 R28 2.05687 -0.00000 -0.00000 0.00000 0.00000 2.05687 R29 2.60848 0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62327 -0.00000 -0.00000 -0.00000 -0.00000 2.62327 R31 2.04019 0.00000 0.00000 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D114 -3.14099 -0.00000 -0.00000 -0.00000 -0.00000 -3.14099 D115 3.13998 0.00000 -0.00000 0.00000 0.00000 3.13998 D116 -0.00103 0.00000 -0.00000 -0.00000 -0.00000 -0.00103 D117 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D118 -3.13993 0.00000 -0.00000 0.00000 0.00000 -3.13993 D119 3.13897 0.00000 0.00000 -0.00000 0.00000 3.13897 D120 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D121 0.00059 0.00000 -0.00000 -0.00000 -0.00000 0.00059 D122 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00142 0.00000 0.00000 -0.00000 0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000086 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-7.227533D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746895 -1.564123 2.599606 2 9 0 -3.557591 -0.955812 1.729735 3 9 0 -6.923192 -0.957237 -1.512988 4 8 0 -0.782839 0.323482 -1.210050 5 7 0 -2.190906 1.985917 0.815884 6 7 0 1.565311 -1.041173 0.233482 7 7 0 -1.983117 2.729347 -0.291909 8 7 0 -3.806832 3.454477 0.811443 9 7 0 8.667535 0.760213 -1.745548 10 6 0 -1.504055 -0.181387 -0.113202 11 6 0 -0.862953 -1.542765 0.272724 12 6 0 -1.381221 0.814034 1.059961 13 6 0 -2.968623 -0.393990 -0.487100 14 6 0 -0.774573 -2.470497 -0.935675 15 6 0 0.493556 -1.360720 0.886913 16 6 0 -3.929622 -0.773400 0.442841 17 6 0 -3.407212 -0.212900 -1.795949 18 6 0 2.658499 -0.932428 1.061722 19 6 0 -5.260531 -0.969398 0.133595 20 6 0 -4.733924 -0.399048 -2.159554 21 6 0 -3.286719 2.421440 1.449933 22 6 0 2.399192 -1.179550 2.382594 23 6 0 -5.637086 -0.774510 -1.183092 24 6 0 3.955958 -0.572925 0.480369 25 6 0 -2.977229 3.597038 -0.246697 26 6 0 5.120945 -0.527810 1.253861 27 6 0 4.037533 -0.266531 -0.881952 28 6 0 6.333097 -0.184608 0.687812 29 6 0 5.244979 0.077288 -1.459720 30 6 0 6.401465 0.120421 -0.675834 31 6 0 7.651553 0.473547 -1.265740 32 1 0 -1.516166 -1.984539 1.025813 33 1 0 -0.338952 1.115956 1.145654 34 1 0 -1.705551 0.376914 1.999107 35 1 0 -0.101741 -2.047473 -1.677233 36 1 0 -1.756314 -2.606974 -1.385997 37 1 0 -0.393778 -3.444133 -0.632773 38 1 0 -1.027183 1.259513 -1.300502 39 1 0 -2.679511 0.075287 -2.539576 40 1 0 -5.971723 -1.259395 0.891292 41 1 0 -5.066854 -0.257693 -3.176755 42 1 0 -3.654090 1.967718 2.355112 43 1 0 3.073915 -1.158343 3.220856 44 1 0 -3.099288 4.356412 -1.000699 45 1 0 5.085779 -0.766992 2.307092 46 1 0 3.137994 -0.301471 -1.477863 47 1 0 7.227706 -0.153414 1.292437 48 1 0 5.299061 0.313050 -2.512650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433432 0.000000 3 F 8.724218 4.673598 0.000000 4 O 4.518475 4.240069 6.279805 0.000000 5 N 4.941166 3.369974 6.039896 2.975021 0.000000 6 N 2.557699 5.337620 8.666711 3.075691 4.859180 7 N 5.852155 4.488476 6.283811 2.841098 1.350211 8 N 7.008589 4.511766 5.880298 4.799385 2.183554 9 N 9.328421 12.824821 15.686762 9.475603 11.223592 10 C 3.786564 2.865861 5.650521 1.406457 2.456047 11 C 2.829567 3.119049 6.344928 2.384936 3.809210 12 C 3.543306 2.884014 6.361675 2.398260 1.445155 13 C 4.970115 2.361542 4.124113 2.411447 2.822511 14 C 3.954060 4.140516 6.358362 2.807432 4.993354 15 C 1.743236 4.157655 7.805798 2.977075 4.290846 16 C 5.210248 1.351953 3.580576 3.719872 3.282701 17 C 6.197041 3.606241 3.605027 2.741955 3.624344 18 C 2.533447 6.251925 9.921620 4.310576 5.665148 19 C 6.521049 2.334063 2.340048 4.850428 4.315322 20 C 7.351625 4.101257 2.350004 4.127309 4.583474 21 C 5.785889 3.399631 5.780856 4.212642 1.338844 22 C 1.710285 5.996628 10.106029 5.029067 5.791697 23 C 7.462406 3.583536 1.340257 4.976950 4.846857 24 C 3.971362 7.626332 11.066936 5.110504 6.666646 25 C 6.971953 4.997155 6.157560 4.057039 2.084010 26 C 4.692258 8.702105 12.365319 6.453698 7.744276 27 C 4.963193 8.061137 11.000581 4.867417 6.837369 28 C 6.063305 9.975273 13.459928 7.382180 8.796942 29 C 6.277349 9.419403 12.212185 6.038007 8.007098 30 C 6.748360 10.301837 13.394352 7.207000 8.918191 31 C 8.171126 11.690203 14.646893 8.435910 10.173221 32 H 2.788372 2.391903 6.061088 3.296030 4.032848 33 H 3.236644 3.872082 7.397211 2.524756 2.072514 34 H 3.184763 2.297558 6.429506 3.339603 2.055353 35 H 4.386930 4.974138 6.909977 2.510694 5.181551 36 H 4.820646 3.959637 5.425347 3.092925 5.111928 37 H 3.909455 4.667215 7.042207 3.831389 5.900315 38 H 5.131385 4.526915 6.302544 0.971617 2.522103 39 H 6.390549 4.478974 4.486515 2.329508 3.892089 40 H 6.939094 2.573554 2.603296 5.817702 4.983203 41 H 8.298963 5.180626 2.589107 4.749577 5.407960 42 H 5.648217 2.991228 5.848469 4.863947 2.123785 43 H 2.442464 6.800098 11.063086 6.058324 6.587002 44 H 7.925154 5.990412 6.566548 4.655565 3.121599 45 H 4.421187 8.664690 12.603357 6.928211 7.921638 46 H 4.892586 7.453033 10.082595 3.979349 6.236232 47 H 6.760155 10.823941 14.448684 8.405873 9.670268 48 H 7.097968 9.901926 12.328684 6.219838 8.365239 6 7 8 9 10 6 N 0.000000 7 N 5.204248 0.000000 8 N 7.028857 2.251474 0.000000 9 N 7.589673 10.928264 13.015648 0.000000 10 C 3.206311 2.955302 4.401960 10.344681 0.000000 11 C 2.479839 4.452474 5.824867 10.010361 1.553481 12 C 3.578674 2.420384 3.594063 10.433182 1.543458 13 C 4.636231 3.280938 4.147229 11.760785 1.526420 14 C 2.980763 5.377118 6.881304 10.012331 2.539416 15 C 1.295276 4.924650 6.456404 8.845458 2.526165 16 C 5.505435 4.074062 4.245691 12.877476 2.557936 17 C 5.434207 3.598194 4.517504 12.114001 2.540597 18 C 1.375815 6.065107 7.817166 6.845021 4.389917 19 C 6.826950 4.960163 4.705676 14.160288 3.846164 20 C 6.768996 4.565292 4.953380 13.457875 3.829750 21 C 6.083718 2.197316 1.321118 12.484989 3.520793 22 C 2.309369 6.452680 7.903003 7.752184 4.739269 23 C 7.345224 5.140303 5.021188 14.397705 4.310267 24 C 2.448551 6.839154 8.751599 5.378747 5.506121 25 C 6.509857 1.320299 1.352119 12.078686 4.057654 26 C 3.734602 7.966566 9.785681 4.820140 6.773441 27 C 2.820664 6.750680 8.845765 4.820469 5.595304 28 C 4.865378 8.866251 10.773875 3.501932 7.877981 29 C 4.202124 7.787334 9.924660 3.501710 6.886907 30 C 5.056139 8.789489 10.841460 2.586251 7.931261 31 C 6.448596 9.943031 12.020617 1.159574 9.251078 32 H 3.318618 4.916824 5.905591 10.905130 2.132806 33 H 3.018523 2.715308 4.196019 9.465855 2.150647 34 H 3.978309 3.295412 3.911179 11.034957 2.194117 35 H 2.728101 5.317585 7.084678 9.208039 2.809796 36 H 4.013432 5.452045 6.765690 10.960102 2.750840 37 H 3.219106 6.383889 7.831061 10.050979 3.485424 38 H 3.790420 2.022742 4.123667 9.717764 1.926987 39 H 5.191806 3.546972 4.890716 11.395397 2.708296 40 H 7.568831 5.763593 5.187843 15.011316 4.704377 41 H 7.498611 5.172444 5.592279 13.846225 4.699437 42 H 6.387244 3.221637 2.148650 13.042083 3.915849 43 H 3.348734 7.281980 8.627170 7.722345 5.747017 44 H 7.239862 2.096559 2.144287 12.326621 4.891220 45 H 4.094964 8.303523 9.956722 5.620073 7.044621 46 H 2.439097 6.067794 8.220625 5.636901 4.839973 47 H 5.828569 9.780579 11.619349 3.483845 8.844222 48 H 4.828670 7.987510 10.189969 3.483535 7.230783 11 12 13 14 15 11 C 0.000000 12 C 2.538276 0.000000 13 C 2.516120 2.524394 0.000000 14 C 1.526016 3.890852 3.054007 0.000000 15 C 1.500162 2.876506 3.848267 2.482253 0.000000 16 C 3.166278 3.065148 1.390058 3.838591 4.484044 17 C 3.538531 3.649035 1.392207 3.573179 4.871471 18 C 3.660008 4.401076 5.861166 4.259252 2.213813 19 C 4.436981 4.368962 2.443194 4.849790 5.816368 20 C 4.712587 4.803901 2.431752 4.633060 6.126363 21 C 4.793264 2.523243 3.432189 5.994418 5.377007 22 C 3.901931 4.473841 6.137237 4.769721 2.429266 23 C 5.049947 5.066275 2.783863 5.155737 6.497179 24 C 4.919920 5.544823 6.994128 5.289979 3.574090 25 C 5.581894 3.464060 3.998271 6.491639 6.157173 26 C 6.148155 6.642011 8.275866 6.582190 4.716049 27 C 5.193921 5.856752 7.018432 5.293082 4.109246 28 C 7.334850 7.787585 9.377966 7.640678 5.960127 29 C 6.552310 7.127279 8.284404 6.557502 5.490953 30 C 7.512505 8.004017 9.386096 7.633865 6.288032 31 C 8.884211 9.333586 10.683962 8.931738 7.696452 32 H 1.090410 2.802032 2.632182 2.152568 2.108892 33 H 2.846996 1.088497 3.443979 4.169454 2.625631 34 H 2.715795 1.085477 2.893245 4.193736 3.015364 35 H 2.153254 4.161432 3.517021 1.086995 2.720450 36 H 2.163791 4.222168 2.678621 1.088683 3.432373 37 H 2.157602 4.687470 3.994298 1.088449 2.727162 38 H 3.217883 2.428081 2.676730 3.756313 3.736716 39 H 3.718469 3.897175 2.125198 3.561223 4.885826 40 H 5.153877 5.039867 3.415772 5.640474 6.466074 41 H 5.587763 5.716839 3.414000 5.323779 6.974828 42 H 4.944722 2.859080 3.758417 6.230462 5.516981 43 H 4.933376 5.329913 7.130599 5.814581 3.485183 44 H 6.436078 4.443705 4.779872 7.212158 7.011220 45 H 6.334658 6.773262 8.533466 6.910947 4.843339 46 H 4.540148 5.301717 6.187159 4.506309 3.702327 47 H 8.272175 8.666235 10.353249 8.623794 6.853525 48 H 7.012331 7.592148 8.541508 6.864693 6.119756 16 17 18 19 20 16 C 0.000000 17 C 2.366274 0.000000 18 C 6.619036 6.743653 0.000000 19 C 1.380351 2.780327 7.973319 0.000000 20 C 2.749455 1.388173 8.081400 2.420981 0.000000 21 C 3.410947 4.182106 6.837013 4.138413 4.803951 22 C 6.631853 7.218653 1.368580 7.985832 8.492446 23 C 2.357773 2.379777 8.595398 1.383271 1.382083 24 C 7.888217 7.715407 1.466497 9.231528 9.083692 25 C 4.525843 4.135299 7.347752 5.119613 4.765890 26 C 9.090150 9.062559 2.502853 10.451078 10.430073 27 C 8.092438 7.500833 2.474474 9.379731 8.865004 28 C 10.282513 10.052039 3.768516 11.633368 11.429454 29 C 9.408332 8.663583 3.750610 10.677075 10.014747 30 C 10.429847 9.878052 4.258801 11.740743 11.245807 31 C 11.772754 11.092728 5.685458 13.067599 12.448308 32 H 2.762514 3.831070 4.305352 3.980808 4.797323 33 H 4.117830 4.453438 3.631478 5.440120 5.703983 34 H 2.948165 4.200712 4.651666 4.234451 5.202656 35 H 4.557482 3.782313 4.045260 5.572652 4.940350 36 H 3.380815 2.936855 5.318459 4.155762 3.786752 37 H 4.559819 4.568876 4.300740 5.513340 5.517288 38 H 3.949194 2.842183 4.895810 4.994588 4.150750 39 H 3.343331 1.079621 6.517606 3.859906 2.142434 40 H 2.146503 3.859162 8.638095 1.078886 3.402940 41 H 3.828933 2.159408 8.837479 3.391526 1.079593 42 H 3.353570 4.695461 7.066292 4.017766 5.210551 43 H 7.544208 8.250285 2.210310 8.889875 9.512502 44 H 5.393352 4.648210 8.085637 5.858485 5.160366 45 H 9.206135 9.448432 2.733131 10.574081 10.794113 46 H 7.339142 6.553529 2.660359 8.577770 7.901982 47 H 11.206791 11.074437 4.640878 12.568405 12.452195 48 H 9.751097 8.751542 4.615183 10.961399 10.064420 21 22 23 24 25 21 C 0.000000 22 C 6.794598 0.000000 23 C 4.761422 8.801133 0.000000 24 C 7.897002 2.531793 9.738287 0.000000 25 C 2.087192 7.657340 5.202126 8.123195 0.000000 26 C 8.912089 3.017738 11.033351 1.399114 9.211214 27 C 8.142944 3.764973 9.692625 1.398731 8.033530 28 C 9.995657 4.397477 12.129862 2.417563 10.092389 29 C 9.314021 4.943837 10.918856 2.418325 9.025783 30 C 10.182067 5.202124 12.082422 2.792497 10.011540 31 C 11.437437 6.605329 13.347375 4.219174 11.125001 32 H 4.767325 4.221242 4.829639 5.677526 5.908299 33 H 3.238241 3.781110 6.088280 4.662743 3.880067 34 H 2.642304 4.406649 5.187402 5.938134 4.126742 35 H 6.316203 4.846664 5.701285 4.826433 6.494257 36 H 5.972402 5.788614 4.296451 6.344346 6.424828 37 H 6.863797 4.692702 5.909485 5.329457 7.510084 38 H 3.744391 5.590551 5.040063 5.600091 3.221367 39 H 4.667902 7.183008 3.362953 7.319132 4.212916 40 H 4.590192 8.503092 2.156423 9.959866 5.817814 41 H 5.634968 9.354038 2.137044 9.740896 5.273587 42 H 1.077114 6.822629 4.896017 8.239075 3.143603 43 H 7.510571 1.076283 9.768502 2.937854 8.441204 44 H 3.128074 8.504518 5.727133 8.733179 1.077064 45 H 8.999975 2.719128 11.276581 2.156636 9.517284 46 H 7.567243 4.027403 8.792763 2.139492 7.355956 47 H 10.826255 5.055289 13.115521 3.397025 10.980689 48 H 9.688292 5.882220 11.070223 3.398094 9.187824 26 27 28 29 30 26 C 0.000000 27 C 2.409095 0.000000 28 C 1.381126 2.782172 0.000000 29 C 2.782993 1.382010 2.421670 0.000000 30 C 2.404924 2.404244 1.399017 1.397783 0.000000 31 C 3.708784 3.708928 2.447011 2.446681 1.426677 32 H 6.798920 6.118389 8.060082 7.492802 8.367517 33 H 5.702995 5.017577 6.813026 6.248767 7.052810 34 H 6.926396 6.457363 8.164231 7.769371 8.540774 35 H 6.178765 4.575786 7.104284 5.757546 6.927789 36 H 7.654310 6.269003 8.695235 7.498586 8.630896 37 H 6.517399 5.458549 7.590737 6.699241 7.673541 38 H 6.893386 5.306161 7.759678 6.384592 7.541390 39 H 8.694884 6.926994 9.576569 7.997727 9.270367 40 H 11.122677 10.213490 12.353346 11.538127 12.548129 41 H 11.112811 9.389146 12.037404 10.459174 11.743931 42 H 9.189214 8.638954 10.351632 9.865094 10.663645 43 H 2.908088 4.307775 4.241078 5.305478 5.281290 44 H 9.823996 8.504112 10.603859 9.388737 10.407376 45 H 1.080621 3.394007 2.125333 3.863552 3.378814 46 H 3.383140 1.079584 3.861669 2.140835 3.386959 47 H 2.140117 3.862378 1.080218 3.399824 2.152151 48 H 3.863337 2.141622 3.399978 1.080356 2.150882 31 32 33 34 35 31 C 0.000000 32 H 9.764245 0.000000 33 H 8.371122 3.318624 0.000000 34 H 9.910800 2.561177 1.772614 0.000000 35 H 8.163238 3.051395 4.246439 4.686719 0.000000 36 H 9.900103 2.502384 4.719998 4.512771 1.770725 37 H 8.970854 2.478119 4.894917 4.821612 1.768287 38 H 8.714322 4.021780 2.545182 3.482324 3.454638 39 H 10.416917 4.278815 4.487999 4.651798 3.448861 40 H 13.901422 4.516184 6.118423 4.701594 6.455623 41 H 12.881948 5.766364 6.551579 6.204082 5.486732 42 H 11.964977 4.685947 3.630210 2.540512 6.708260 43 H 6.614181 5.154576 4.596364 5.166525 5.904797 44 H 11.433611 6.842565 4.767268 5.174722 7.103009 45 H 4.570259 6.834455 5.858510 6.893877 6.665197 46 H 4.584525 5.546378 4.580512 6.000788 3.685669 47 H 2.667771 8.937528 7.673797 8.976843 8.131863 48 H 2.667351 8.015420 6.768681 8.332144 5.953038 36 37 38 39 40 36 H 0.000000 37 H 1.767678 0.000000 38 H 3.935564 4.792843 0.000000 39 H 3.062281 4.609424 2.380732 0.000000 40 H 4.977117 6.181369 5.966349 4.938713 0.000000 41 H 4.436847 6.201845 4.705442 2.493247 4.286163 42 H 6.206873 6.988936 4.556940 5.337516 4.234201 43 H 6.830281 5.665702 6.565646 8.234461 9.341341 44 H 7.102168 8.264602 3.738220 4.568631 6.585423 45 H 7.989911 6.770187 7.381718 9.192354 11.158642 46 H 5.410917 4.802490 4.451610 5.925584 9.461366 47 H 9.690541 8.521871 8.767148 10.624951 13.251756 48 H 7.718433 7.075223 6.510489 7.982160 11.878130 41 42 43 44 45 41 H 0.000000 42 H 6.127798 0.000000 43 H 10.392917 7.469125 0.000000 44 H 5.467769 4.156336 9.292066 0.000000 45 H 11.550235 9.157852 2.244041 10.207158 0.000000 46 H 8.379002 8.122396 4.776641 7.799183 4.282110 47 H 13.082078 11.137412 4.688567 11.499731 2.448235 48 H 10.402836 10.324338 6.323715 9.442831 4.943875 46 47 48 46 H 0.000000 47 H 4.941885 0.000000 48 H 2.473587 4.291381 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900897 0.0620266 0.0603177 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3736708984 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3338550095 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125083.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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 763. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 3299 2905. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 763. Iteration 1 A^-1*A deviation from orthogonality is 2.84D-15 for 1612 988. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55927188 A.U. after 4 cycles NFock= 4 Conv=0.18D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000644 -0.000003309 -0.000002014 2 9 0.000000390 -0.000003322 -0.000000807 3 9 0.000000163 0.000000027 -0.000000503 4 8 -0.000000209 0.000001345 0.000000641 5 7 -0.000000369 -0.000001792 0.000002963 6 7 0.000000357 0.000000128 -0.000001406 7 7 -0.000000938 -0.000000312 0.000003787 8 7 -0.000000994 -0.000002307 0.000004843 9 7 -0.000000379 0.000004820 0.000000347 10 6 0.000000063 -0.000000282 -0.000000002 11 6 0.000000419 -0.000000592 -0.000001841 12 6 -0.000000181 -0.000001780 0.000001333 13 6 0.000000053 -0.000000191 -0.000000116 14 6 0.000000608 0.000000997 -0.000003103 15 6 0.000000441 -0.000001027 -0.000001702 16 6 0.000000152 -0.000001753 -0.000000507 17 6 -0.000000161 0.000001408 0.000000101 18 6 0.000000275 -0.000000690 -0.000001364 19 6 0.000000305 -0.000001681 -0.000000682 20 6 -0.000000122 0.000001503 0.000000046 21 6 -0.000000626 -0.000002716 0.000003720 22 6 0.000000544 -0.000002449 -0.000001662 23 6 0.000000044 -0.000000036 -0.000000453 24 6 0.000000180 0.000000491 -0.000000976 25 6 -0.000001049 -0.000000323 0.000005469 26 6 0.000000256 -0.000000212 -0.000001037 27 6 -0.000000031 0.000002331 -0.000000604 28 6 0.000000106 0.000000902 -0.000000714 29 6 -0.000000156 0.000003441 -0.000000210 30 6 -0.000000101 0.000002738 -0.000000278 31 6 -0.000000366 0.000003831 0.000000144 32 1 0.000000628 -0.000001809 -0.000002377 33 1 -0.000000248 -0.000001618 0.000001651 34 1 0.000000041 -0.000003177 0.000000792 35 1 0.000000417 0.000002206 -0.000002590 36 1 0.000000594 0.000001342 -0.000003177 37 1 0.000000902 0.000000729 -0.000004416 38 1 -0.000000512 0.000001444 0.000001912 39 1 -0.000000268 0.000002603 0.000000473 40 1 0.000000408 -0.000002902 -0.000001017 41 1 -0.000000234 0.000002770 0.000000244 42 1 -0.000000381 -0.000004215 0.000003108 43 1 0.000000592 -0.000003410 -0.000001692 44 1 -0.000001352 0.000000401 0.000006213 45 1 0.000000394 -0.000001620 -0.000001342 46 1 -0.000000077 0.000002859 -0.000000546 47 1 0.000000120 0.000000344 -0.000000728 48 1 -0.000000344 0.000004863 0.000000077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006213 RMS 0.000001821 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 37 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 37 DE= -4.27D-11 DEPred=-7.23D-12 R= 5.91D+00 Trust test= 5.91D+00 RLast= 3.53D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00091 0.00247 0.00328 0.00394 0.00626 Eigenvalues --- 0.00817 0.00991 0.01264 0.01396 0.01608 Eigenvalues --- 0.01737 0.01864 0.01924 0.02114 0.02121 Eigenvalues --- 0.02180 0.02185 0.02194 0.02221 0.02230 Eigenvalues --- 0.02233 0.02242 0.02256 0.02263 0.02284 Eigenvalues --- 0.02297 0.02316 0.02320 0.02332 0.02466 Eigenvalues --- 0.02504 0.02538 0.02589 0.03242 0.03970 Eigenvalues --- 0.04537 0.04962 0.05020 0.05209 0.05569 Eigenvalues --- 0.05670 0.05750 0.06035 0.06351 0.06516 Eigenvalues --- 0.07617 0.08189 0.08566 0.09369 0.12720 Eigenvalues --- 0.14633 0.15498 0.15594 0.15980 0.15989 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16017 Eigenvalues --- 0.16035 0.16056 0.16070 0.16558 0.17120 Eigenvalues --- 0.17902 0.19507 0.20266 0.21942 0.22208 Eigenvalues --- 0.22481 0.22849 0.23111 0.23845 0.24065 Eigenvalues --- 0.24392 0.24591 0.24731 0.24970 0.25074 Eigenvalues --- 0.25249 0.25807 0.26063 0.26938 0.27731 Eigenvalues --- 0.28381 0.29433 0.29683 0.30326 0.31770 Eigenvalues --- 0.33257 0.33319 0.33999 0.34614 0.34973 Eigenvalues --- 0.35000 0.35058 0.35280 0.35397 0.35870 Eigenvalues --- 0.35933 0.35944 0.35977 0.36020 0.36066 Eigenvalues --- 0.36155 0.36310 0.36433 0.36492 0.36829 Eigenvalues --- 0.37555 0.41622 0.41994 0.42314 0.42943 Eigenvalues --- 0.43524 0.44818 0.45406 0.46334 0.46739 Eigenvalues --- 0.47056 0.47382 0.48014 0.48124 0.48318 Eigenvalues --- 0.48561 0.49957 0.50055 0.51682 0.52363 Eigenvalues --- 0.53553 0.53794 0.55840 0.57365 0.61073 Eigenvalues --- 0.65671 0.66352 1.28651 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-1.13414731D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.05586360D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001544 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29424 0.00000 0.00000 -0.00000 -0.00000 3.29424 R2 3.23197 0.00000 0.00000 0.00000 0.00000 3.23197 R3 2.55482 0.00000 0.00000 0.00000 0.00000 2.55482 R4 2.53272 -0.00000 0.00000 -0.00000 -0.00000 2.53272 R5 2.65782 -0.00000 0.00000 -0.00000 -0.00000 2.65782 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55153 0.00000 0.00000 0.00000 0.00000 2.55153 R8 2.73095 -0.00000 0.00000 -0.00000 -0.00000 2.73095 R9 2.53005 0.00000 0.00000 0.00000 0.00000 2.53005 R10 2.44772 0.00000 0.00000 0.00000 0.00000 2.44772 R11 2.59991 -0.00000 0.00000 -0.00000 -0.00000 2.59991 R12 2.49500 0.00000 0.00000 0.00000 0.00000 2.49500 R13 2.49655 -0.00000 0.00000 0.00000 0.00000 2.49655 R14 2.55514 -0.00000 0.00000 -0.00000 -0.00000 2.55513 R15 2.19128 0.00000 0.00000 0.00000 0.00000 2.19128 R16 2.93565 -0.00000 0.00000 -0.00000 -0.00000 2.93565 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88452 0.00000 0.00000 0.00000 0.00000 2.88452 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83490 0.00000 0.00000 0.00000 0.00000 2.83490 R21 2.06058 0.00000 0.00000 0.00000 0.00000 2.06058 R22 2.05696 0.00000 0.00000 0.00000 0.00000 2.05696 R23 2.05125 0.00000 0.00000 0.00000 0.00000 2.05125 R24 2.62683 0.00000 0.00000 0.00000 0.00000 2.62683 R25 2.63089 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05731 -0.00000 0.00000 0.00000 0.00000 2.05731 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 0.00000 -0.00000 -0.00000 2.60848 R30 2.62327 -0.00000 0.00000 0.00000 0.00000 2.62327 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58624 -0.00000 0.00000 -0.00000 -0.00000 2.58624 R33 2.77128 -0.00000 0.00000 -0.00000 -0.00000 2.77128 R34 2.61400 0.00000 0.00000 0.00000 0.00000 2.61400 R35 2.03880 -0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 -0.00000 0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 -0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64394 0.00000 0.00000 -0.00000 -0.00000 2.64394 R41 2.64322 -0.00000 0.00000 -0.00000 -0.00000 2.64322 R42 2.03536 -0.00000 0.00000 -0.00000 -0.00000 2.03536 R43 2.60995 -0.00000 0.00000 0.00000 0.00000 2.60995 R44 2.04208 0.00000 0.00000 -0.00000 -0.00000 2.04208 R45 2.61162 -0.00000 0.00000 -0.00000 -0.00000 2.61162 R46 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R47 2.64376 -0.00000 0.00000 -0.00000 -0.00000 2.64376 R48 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64143 -0.00000 0.00000 0.00000 0.00000 2.64143 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69603 -0.00000 0.00000 -0.00000 -0.00000 2.69603 A1 1.56030 -0.00000 0.00000 -0.00000 -0.00000 1.56030 A2 1.86446 -0.00000 0.00000 -0.00000 -0.00000 1.86446 A3 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A4 1.91283 -0.00000 0.00000 -0.00000 -0.00000 1.91283 A5 2.26839 0.00000 0.00000 -0.00000 -0.00000 2.26839 A6 1.95332 -0.00000 0.00000 -0.00000 -0.00000 1.95332 A7 1.79044 -0.00000 0.00000 0.00000 0.00000 1.79044 A8 1.79170 0.00000 0.00000 0.00000 0.00000 1.79170 A9 1.87202 -0.00000 0.00000 0.00000 0.00000 1.87202 A10 1.89700 -0.00000 0.00000 -0.00000 -0.00000 1.89700 A11 1.92941 0.00000 0.00000 -0.00000 -0.00000 1.92941 A12 1.92145 0.00000 0.00000 -0.00000 -0.00000 1.92145 A13 1.91215 0.00000 0.00000 -0.00000 -0.00000 1.91214 A14 1.93090 -0.00000 0.00000 0.00000 0.00000 1.93090 A15 1.93901 -0.00000 0.00000 0.00000 0.00000 1.93901 A16 1.94823 0.00000 0.00000 0.00000 0.00000 1.94823 A17 1.85396 0.00000 0.00000 -0.00000 -0.00000 1.85396 A18 1.92368 -0.00000 0.00000 -0.00000 -0.00000 1.92368 A19 1.91271 0.00000 0.00000 0.00000 0.00000 1.91271 A20 1.88398 -0.00000 0.00000 0.00000 0.00000 1.88398 A21 1.92838 0.00000 0.00000 0.00000 0.00000 1.92838 A22 1.90165 -0.00000 0.00000 0.00000 0.00000 1.90165 A23 1.88102 0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89118 -0.00000 0.00000 -0.00000 -0.00000 1.89118 A25 1.95426 -0.00000 0.00000 0.00000 0.00000 1.95426 A26 1.90677 0.00000 0.00000 -0.00000 -0.00000 1.90677 A27 2.13823 0.00000 0.00000 0.00000 0.00000 2.13823 A28 2.11114 -0.00000 0.00000 -0.00000 -0.00000 2.11114 A29 2.03381 -0.00000 0.00000 -0.00000 -0.00000 2.03381 A30 1.91715 -0.00000 0.00000 -0.00000 -0.00000 1.91715 A31 1.93000 -0.00000 0.00000 -0.00000 -0.00000 1.93000 A32 1.92166 -0.00000 0.00000 -0.00000 -0.00000 1.92166 A33 1.90157 0.00000 0.00000 0.00000 0.00000 1.90157 A34 1.89802 0.00000 0.00000 0.00000 0.00000 1.89802 A35 1.89490 0.00000 0.00000 0.00000 0.00000 1.89490 A36 1.98687 0.00000 0.00000 0.00000 0.00000 1.98687 A37 2.11705 -0.00000 0.00000 0.00000 0.00000 2.11705 A38 2.17925 0.00000 0.00000 -0.00000 -0.00000 2.17925 A39 2.07531 0.00000 0.00000 -0.00000 -0.00000 2.07531 A40 2.04814 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2.10744 A59 2.25153 -0.00000 0.00000 -0.00000 -0.00000 2.25153 A60 2.06725 -0.00000 0.00000 -0.00000 -0.00000 2.06725 A61 2.08313 0.00000 0.00000 0.00000 0.00000 2.08313 A62 2.13281 0.00000 0.00000 -0.00000 -0.00000 2.13281 A63 2.12401 -0.00000 0.00000 0.00000 0.00000 2.12401 A64 2.08449 0.00000 0.00000 -0.00000 -0.00000 2.08449 A65 2.07468 -0.00000 0.00000 0.00000 0.00000 2.07468 A66 2.00367 0.00000 0.00000 0.00000 0.00000 2.00367 A67 2.12316 -0.00000 0.00000 -0.00000 -0.00000 2.12316 A68 2.15634 0.00000 0.00000 0.00000 0.00000 2.15634 A69 2.10856 -0.00000 0.00000 -0.00000 -0.00000 2.10856 A70 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A71 2.07490 0.00000 0.00000 0.00000 0.00000 2.07490 A72 2.10904 -0.00000 0.00000 -0.00000 -0.00000 2.10904 A73 2.07365 0.00000 0.00000 -0.00000 -0.00000 2.07365 A74 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A75 2.09042 -0.00000 0.00000 -0.00000 -0.00000 2.09042 A76 2.09975 0.00000 0.00000 0.00000 0.00000 2.09975 A77 2.09302 0.00000 0.00000 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0.87262 D67 -0.18651 0.00000 0.00000 0.00001 0.00001 -0.18650 D68 2.96106 0.00000 0.00000 0.00001 0.00001 2.96107 D69 0.00560 0.00000 0.00000 -0.00000 -0.00000 0.00560 D70 3.13871 -0.00000 0.00000 0.00000 0.00000 3.13871 D71 -3.13566 0.00000 0.00000 -0.00000 -0.00000 -3.13566 D72 -0.00254 -0.00000 0.00000 -0.00000 -0.00000 -0.00254 D73 -3.14049 0.00000 0.00000 -0.00000 -0.00000 -3.14049 D74 0.00758 0.00000 0.00000 -0.00000 -0.00000 0.00758 D75 0.00077 -0.00000 0.00000 0.00000 0.00000 0.00077 D76 -3.13435 0.00000 0.00000 0.00000 0.00000 -3.13435 D77 3.13575 -0.00000 0.00000 0.00000 0.00000 3.13575 D78 -0.00302 -0.00000 0.00000 0.00000 0.00000 -0.00302 D79 0.00251 0.00000 0.00000 0.00000 0.00000 0.00251 D80 -3.13626 0.00000 0.00000 0.00000 0.00000 -3.13626 D81 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D82 -3.14061 0.00000 0.00000 0.00000 0.00000 -3.14061 D83 3.13586 -0.00000 0.00000 0.00000 0.00000 3.13586 D84 -0.00562 -0.00000 0.00000 0.00000 0.00000 -0.00562 D85 0.00360 0.00000 0.00000 0.00000 0.00000 0.00360 D86 -3.13951 0.00000 0.00000 0.00000 0.00000 -3.13951 D87 -3.13985 -0.00000 0.00000 -0.00000 -0.00000 -3.13985 D88 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D89 -3.07088 -0.00000 0.00000 0.00001 0.00001 -3.07087 D90 0.07041 0.00000 0.00000 0.00001 0.00001 0.07042 D91 0.07264 0.00000 0.00000 0.00001 0.00001 0.07265 D92 -3.06926 0.00000 0.00000 0.00001 0.00001 -3.06925 D93 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D94 -0.00070 -0.00000 0.00000 0.00000 0.00000 -0.00070 D95 -0.00256 -0.00000 0.00000 -0.00000 -0.00000 -0.00256 D96 3.13805 -0.00000 0.00000 0.00000 0.00000 3.13805 D97 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D98 -0.00092 -0.00000 0.00000 -0.00000 -0.00000 -0.00092 D99 -0.00202 -0.00000 0.00000 -0.00000 -0.00000 -0.00202 D100 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 D101 -3.13963 0.00000 0.00000 0.00000 0.00000 -3.13962 D102 0.00729 0.00000 0.00000 0.00000 0.00000 0.00729 D103 0.00227 0.00000 0.00000 0.00000 0.00000 0.00227 D104 -3.13401 -0.00000 0.00000 0.00000 0.00000 -3.13400 D105 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 D106 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D107 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D108 -3.14141 0.00000 0.00000 -0.00000 -0.00000 -3.14141 D109 -0.00169 0.00000 0.00000 -0.00000 -0.00000 -0.00169 D110 -3.14041 -0.00000 0.00000 -0.00000 -0.00000 -3.14041 D111 3.13466 0.00000 0.00000 -0.00000 -0.00000 3.13466 D112 -0.00406 0.00000 0.00000 -0.00000 -0.00000 -0.00406 D113 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D114 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14099 D115 3.13998 -0.00000 0.00000 -0.00000 -0.00000 3.13998 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13897 0.00000 0.00000 -0.00000 -0.00000 3.13897 D120 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D121 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00142 0.00000 0.00000 -0.00000 -0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000089 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-2.603309D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746894 -1.564142 2.599604 2 9 0 -3.557589 -0.955797 1.729740 3 9 0 -6.923197 -0.957229 -1.512976 4 8 0 -0.782838 0.323469 -1.210058 5 7 0 -2.190894 1.985917 0.815874 6 7 0 1.565308 -1.041178 0.233483 7 7 0 -1.983109 2.729341 -0.291924 8 7 0 -3.806815 3.454482 0.811434 9 7 0 8.667524 0.760245 -1.745540 10 6 0 -1.504054 -0.181392 -0.113206 11 6 0 -0.862956 -1.542772 0.272724 12 6 0 -1.381212 0.814032 1.059953 13 6 0 -2.968623 -0.393992 -0.487099 14 6 0 -0.774577 -2.470507 -0.935673 15 6 0 0.493554 -1.360729 0.886913 16 6 0 -3.929622 -0.773392 0.442846 17 6 0 -3.407214 -0.212909 -1.795949 18 6 0 2.658496 -0.932436 1.061723 19 6 0 -5.260532 -0.969386 0.133604 20 6 0 -4.733927 -0.399054 -2.159551 21 6 0 -3.286702 2.421447 1.449927 22 6 0 2.399190 -1.179565 2.382594 23 6 0 -5.637089 -0.774505 -1.183084 24 6 0 3.955954 -0.572926 0.480371 25 6 0 -2.977215 3.597038 -0.246709 26 6 0 5.120944 -0.527825 1.253860 27 6 0 4.037525 -0.266510 -0.881944 28 6 0 6.333094 -0.184615 0.687813 29 6 0 5.244968 0.077318 -1.459711 30 6 0 6.401458 0.120436 -0.675829 31 6 0 7.651544 0.473571 -1.265733 32 1 0 -1.516170 -1.984542 1.025813 33 1 0 -0.338941 1.115951 1.145641 34 1 0 -1.705540 0.376917 1.999102 35 1 0 -0.101743 -2.047488 -1.677230 36 1 0 -1.756318 -2.606981 -1.385997 37 1 0 -0.393787 -3.444144 -0.632767 38 1 0 -1.027180 1.259500 -1.300513 39 1 0 -2.679513 0.075269 -2.539580 40 1 0 -5.971724 -1.259374 0.891303 41 1 0 -5.066858 -0.257705 -3.176752 42 1 0 -3.654070 1.967731 2.355110 43 1 0 3.073914 -1.158360 3.220856 44 1 0 -3.099276 4.356408 -1.000714 45 1 0 5.085781 -0.767026 2.307088 46 1 0 3.137983 -0.301440 -1.477853 47 1 0 7.227705 -0.153432 1.292436 48 1 0 5.299048 0.313097 -2.512637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433433 0.000000 3 F 8.724217 4.673598 0.000000 4 O 4.518483 4.240069 6.279805 0.000000 5 N 4.941175 3.369969 6.039896 2.975022 0.000000 6 N 2.557699 5.337617 8.666711 3.075689 4.859170 7 N 5.852166 4.488469 6.283807 2.841099 1.350211 8 N 7.008596 4.511758 5.880299 4.799387 2.183554 9 N 9.328420 12.824810 15.686758 9.475592 11.223562 10 C 3.786569 2.865861 5.650521 1.406457 2.456048 11 C 2.829567 3.119052 6.344927 2.384936 3.809210 12 C 3.543315 2.884013 6.361676 2.398260 1.445155 13 C 4.970117 2.361542 4.124113 2.411447 2.822511 14 C 3.954056 4.140523 6.358365 2.807430 4.993354 15 C 1.743236 4.157654 7.805797 2.977077 4.290844 16 C 5.210249 1.351953 3.580576 3.719872 3.282699 17 C 6.197042 3.606241 3.605027 2.741955 3.624347 18 C 2.533447 6.251921 9.921619 4.310576 5.665139 19 C 6.521048 2.334063 2.340048 4.850428 4.315320 20 C 7.351625 4.101258 2.350004 4.127309 4.583477 21 C 5.785895 3.399625 5.780860 4.212644 1.338844 22 C 1.710285 5.996625 10.106027 5.029072 5.791697 23 C 7.462406 3.583536 1.340257 4.976950 4.846858 24 C 3.971362 7.626325 11.066934 5.110501 6.666631 25 C 6.971963 4.997148 6.157560 4.057041 2.084010 26 C 4.692258 8.702101 12.365318 6.453699 7.744268 27 C 4.963192 8.061127 11.000577 4.867405 6.837339 28 C 6.063305 9.975267 13.459927 7.382178 8.796929 29 C 6.277349 9.419392 12.212181 6.037993 8.007065 30 C 6.748359 10.301828 13.394349 7.206991 8.918167 31 C 8.171126 11.690193 14.646890 8.435901 10.173193 32 H 2.788371 2.391907 6.061085 3.296030 4.032849 33 H 3.236657 3.872081 7.397211 2.524755 2.072514 34 H 3.184768 2.297557 6.429508 3.339602 2.055353 35 H 4.386926 4.974144 6.909984 2.510693 5.181551 36 H 4.820643 3.959647 5.425352 3.092921 5.111928 37 H 3.909448 4.667221 7.042208 3.831388 5.900314 38 H 5.131395 4.526914 6.302543 0.971617 2.522104 39 H 6.390552 4.478974 4.486515 2.329508 3.892094 40 H 6.939093 2.573554 2.603296 5.817702 4.983200 41 H 8.298963 5.180626 2.589107 4.749577 5.407964 42 H 5.648220 2.991222 5.848476 4.863948 2.123785 43 H 2.442464 6.800095 11.063084 6.058329 6.587003 44 H 7.925165 5.990405 6.566546 4.655567 3.121599 45 H 4.421187 8.664688 12.603357 6.928216 7.921641 46 H 4.892584 7.453021 10.082590 3.979329 6.236194 47 H 6.760155 10.823936 14.448683 8.405873 9.670260 48 H 7.097968 9.901913 12.328678 6.219819 8.365198 6 7 8 9 10 6 N 0.000000 7 N 5.204241 0.000000 8 N 7.028848 2.251474 0.000000 9 N 7.589672 10.928235 13.015613 0.000000 10 C 3.206307 2.955301 4.401961 10.344669 0.000000 11 C 2.479839 4.452473 5.824867 10.010360 1.553481 12 C 3.578664 2.420384 3.594063 10.433157 1.543458 13 C 4.636229 3.280936 4.147229 11.760776 1.526420 14 C 2.980767 5.377117 6.881305 10.012338 2.539416 15 C 1.295276 4.924651 6.456403 8.845458 2.526165 16 C 5.505433 4.074056 4.245687 12.877467 2.557936 17 C 5.434206 3.598194 4.517509 12.113994 2.540597 18 C 1.375815 6.065102 7.817158 6.845020 4.389914 19 C 6.826948 4.960157 4.705673 14.160281 3.846164 20 C 6.768995 4.565291 4.953386 13.457870 3.829750 21 C 6.083708 2.197316 1.321118 12.484955 3.520794 22 C 2.309370 6.452684 7.903002 7.752184 4.739270 23 C 7.345223 5.140299 5.021189 14.397700 4.310267 24 C 2.448551 6.839143 8.751583 5.378747 5.506116 25 C 6.509850 1.320299 1.352119 12.078652 4.057655 26 C 3.734601 7.966564 9.785673 4.820140 6.773439 27 C 2.820664 6.750650 8.845733 4.820468 5.595292 28 C 4.865377 8.866242 10.773861 3.501932 7.877977 29 C 4.202123 7.787301 9.924623 3.501710 6.886894 30 C 5.056139 8.789467 10.841432 2.586251 7.931252 31 C 6.448595 9.943004 12.020584 1.159574 9.251068 32 H 3.318619 4.916823 5.905591 10.905131 2.132806 33 H 3.018510 2.715309 4.196019 9.465826 2.150647 34 H 3.978297 3.295412 3.911179 11.034932 2.194117 35 H 2.728102 5.317585 7.084680 9.208044 2.809797 36 H 4.013434 5.452042 6.765692 10.960108 2.750839 37 H 3.219113 6.383888 7.831061 10.050995 3.485424 38 H 3.790416 2.022742 4.123669 9.717746 1.926987 39 H 5.191804 3.546975 4.890724 11.395391 2.708296 40 H 7.568830 5.763586 5.187837 15.011309 4.704377 41 H 7.498611 5.172445 5.592287 13.846221 4.699437 42 H 6.387232 3.221637 2.148650 13.042048 3.915850 43 H 3.348734 7.281986 8.627170 7.722345 5.747018 44 H 7.239856 2.096559 2.144286 12.326586 4.891221 45 H 4.094963 8.303532 9.956725 5.620073 7.044623 46 H 2.439096 6.067754 8.220585 5.636901 4.839956 47 H 5.828569 9.780576 11.619340 3.483845 8.844220 48 H 4.828670 7.987466 10.189922 3.483534 7.230766 11 12 13 14 15 11 C 0.000000 12 C 2.538276 0.000000 13 C 2.516120 2.524394 0.000000 14 C 1.526016 3.890852 3.054009 0.000000 15 C 1.500162 2.876504 3.848267 2.482253 0.000000 16 C 3.166280 3.065147 1.390058 3.838596 4.484043 17 C 3.538529 3.649036 1.392207 3.573178 4.871470 18 C 3.660007 4.401068 5.861164 4.259254 2.213813 19 C 4.436982 4.368962 2.443194 4.849795 5.816368 20 C 4.712586 4.803902 2.431752 4.633060 6.126362 21 C 4.793264 2.523243 3.432191 5.994420 5.377004 22 C 3.901931 4.473840 6.137237 4.769720 2.429266 23 C 5.049946 5.066276 2.783863 5.155740 6.497178 24 C 4.919919 5.544809 6.994125 5.289983 3.574090 25 C 5.581895 3.464060 3.998272 6.491640 6.157174 26 C 6.148154 6.642003 8.275865 6.582191 4.716049 27 C 5.193921 5.856726 7.018423 5.293091 4.109246 28 C 7.334850 7.787573 9.377963 7.640680 5.960127 29 C 6.552310 7.127252 8.284395 6.557511 5.490953 30 C 7.512504 8.003996 9.386089 7.633871 6.288031 31 C 8.884210 9.333563 10.683954 8.931744 7.696451 32 H 1.090410 2.802034 2.632180 2.152568 2.108892 33 H 2.846996 1.088497 3.443979 4.169452 2.625630 34 H 2.715794 1.085477 2.893247 4.193736 3.015359 35 H 2.153254 4.161431 3.517025 1.086995 2.720449 36 H 2.163791 4.222168 2.678623 1.088683 3.432373 37 H 2.157602 4.687469 3.994299 1.088448 2.727163 38 H 3.217883 2.428081 2.676729 3.756311 3.736718 39 H 3.718466 3.897177 2.125198 3.561218 4.885826 40 H 5.153879 5.039867 3.415772 5.640481 6.466074 41 H 5.587761 5.716841 3.414000 5.323778 6.974827 42 H 4.944722 2.859080 3.758421 6.230465 5.516977 43 H 4.933376 5.329914 7.130599 5.814580 3.485183 44 H 6.436078 4.443706 4.779871 7.212159 7.011221 45 H 6.334658 6.773263 8.533467 6.910944 4.843339 46 H 4.540147 5.301684 6.187148 4.506322 3.702326 47 H 8.272174 8.666227 10.353247 8.623794 6.853525 48 H 7.012330 7.592115 8.541497 6.864706 6.119756 16 17 18 19 20 16 C 0.000000 17 C 2.366274 0.000000 18 C 6.619033 6.743652 0.000000 19 C 1.380350 2.780327 7.973317 0.000000 20 C 2.749455 1.388173 8.081400 2.420981 0.000000 21 C 3.410946 4.182112 6.837003 4.138412 4.803958 22 C 6.631852 7.218654 1.368580 7.985830 8.492446 23 C 2.357773 2.379777 8.595396 1.383271 1.382083 24 C 7.888212 7.715405 1.466497 9.231524 9.083691 25 C 4.525839 4.135304 7.347746 5.119609 4.765894 26 C 9.090147 9.062559 2.502853 10.451076 10.430073 27 C 8.092430 7.500827 2.474473 9.379725 8.864999 28 C 10.282509 10.052038 3.768516 11.633365 11.429454 29 C 9.408323 8.663576 3.750609 10.677068 10.014742 30 C 10.429840 9.878048 4.258801 11.740737 11.245803 31 C 11.772746 11.092723 5.685458 13.067593 12.448304 32 H 2.762514 3.831066 4.305352 3.980807 4.797319 33 H 4.117830 4.453439 3.631469 5.440120 5.703984 34 H 2.948166 4.200714 4.651655 4.234452 5.202658 35 H 4.557489 3.782315 4.045259 5.572659 4.940354 36 H 3.380823 2.936852 5.318460 4.155770 3.786751 37 H 4.559823 4.568874 4.300745 5.513344 5.517287 38 H 3.949192 2.842184 4.895809 4.994587 4.150750 39 H 3.343331 1.079621 6.517606 3.859906 2.142434 40 H 2.146503 3.859162 8.638092 1.078886 3.402940 41 H 3.828933 2.159408 8.837479 3.391526 1.079593 42 H 3.353571 4.695468 7.066279 4.017769 5.210559 43 H 7.544206 8.250286 2.210310 8.889872 9.512502 44 H 5.393347 4.648213 8.085633 5.858480 5.160369 45 H 9.206135 9.448434 2.733131 10.574081 10.794115 46 H 7.339132 6.553520 2.660359 8.577762 7.901975 47 H 11.206788 11.074437 4.640878 12.568403 12.452196 48 H 9.751086 8.751532 4.615183 10.961391 10.064413 21 22 23 24 25 21 C 0.000000 22 C 6.794595 0.000000 23 C 4.761426 8.801131 0.000000 24 C 7.896984 2.531792 9.738284 0.000000 25 C 2.087192 7.657343 5.202126 8.123181 0.000000 26 C 8.912079 3.017739 11.033350 1.399114 9.211209 27 C 8.142913 3.764973 9.692621 1.398731 8.033499 28 C 9.995641 4.397477 12.129860 2.417563 10.092378 29 C 9.313986 4.943836 10.918851 2.418325 9.025747 30 C 10.182039 5.202124 12.082418 2.792497 10.011514 31 C 11.437405 6.605329 13.347370 4.219173 11.124970 32 H 4.767325 4.221243 4.829636 5.677526 5.908299 33 H 3.238240 3.781112 6.088280 4.662726 3.880067 34 H 2.642304 4.406644 5.187404 5.938118 4.126742 35 H 6.316205 4.846662 5.701291 4.826435 6.494259 36 H 5.972405 5.788613 4.296455 6.344348 6.424828 37 H 6.863798 4.692701 5.909487 5.329466 7.510085 38 H 3.744393 5.590557 5.040063 5.600085 3.221370 39 H 4.667910 7.183009 3.362953 7.319131 4.212925 40 H 4.590190 8.503089 2.156423 9.959862 5.817808 41 H 5.634977 9.354038 2.137044 9.740896 5.273595 42 H 1.077114 6.822622 4.896023 8.239055 3.143603 43 H 7.510569 1.076283 9.768500 2.937854 8.441207 44 H 3.128074 8.504522 5.727131 8.733167 1.077063 45 H 8.999975 2.719128 11.276582 2.156636 9.517291 46 H 7.567204 4.027402 8.792757 2.139491 7.355915 47 H 10.826244 5.055289 13.115520 3.397025 10.980683 48 H 9.688248 5.882219 11.070216 3.398094 9.187776 26 27 28 29 30 26 C 0.000000 27 C 2.409096 0.000000 28 C 1.381126 2.782172 0.000000 29 C 2.782993 1.382010 2.421670 0.000000 30 C 2.404923 2.404244 1.399017 1.397783 0.000000 31 C 3.708784 3.708928 2.447011 2.446681 1.426677 32 H 6.798920 6.118390 8.060082 7.492803 8.367518 33 H 5.702986 5.017545 6.813012 6.248733 7.052785 34 H 6.926386 6.457338 8.164216 7.769344 8.540752 35 H 6.178764 4.575795 7.104284 5.757555 6.927793 36 H 7.654310 6.269010 8.695236 7.498594 8.630901 37 H 6.517402 5.458568 7.590743 6.699260 7.673554 38 H 6.893386 5.306142 7.759674 6.384571 7.541376 39 H 8.694885 6.926988 9.576569 7.997720 9.270363 40 H 11.122675 10.213484 12.353342 11.538120 12.548124 41 H 11.112812 9.389143 12.037405 10.459170 11.743930 42 H 9.189201 8.638922 10.351614 9.865060 10.663616 43 H 2.908089 4.307774 4.241078 5.305478 5.281290 44 H 9.823993 8.504081 10.603849 9.388701 10.407350 45 H 1.080621 3.394007 2.125333 3.863552 3.378814 46 H 3.383140 1.079584 3.861669 2.140835 3.386959 47 H 2.140117 3.862378 1.080218 3.399824 2.152151 48 H 3.863337 2.141622 3.399978 1.080356 2.150882 31 32 33 34 35 31 C 0.000000 32 H 9.764245 0.000000 33 H 8.371095 3.318627 0.000000 34 H 9.910777 2.561179 1.772614 0.000000 35 H 8.163242 3.051395 4.246435 4.686718 0.000000 36 H 9.900108 2.502385 4.719997 4.512773 1.770725 37 H 8.970869 2.478118 4.894917 4.821611 1.768287 38 H 8.714306 4.021780 2.545181 3.482325 3.454637 39 H 10.416912 4.278810 4.488000 4.651800 3.448861 40 H 13.901415 4.516184 6.118423 4.701595 6.455631 41 H 12.881945 5.766360 6.551581 6.204085 5.486735 42 H 11.964945 4.685947 3.630209 2.540512 6.708262 43 H 6.614180 5.154576 4.596367 5.166521 5.904794 44 H 11.433581 6.842564 4.767268 5.174722 7.103011 45 H 4.570259 6.834455 5.858513 6.893874 6.665191 46 H 4.584525 5.546379 4.580471 6.000758 3.685683 47 H 2.667770 8.937528 7.673788 8.976832 8.131861 48 H 2.667351 8.015421 6.768641 8.332113 5.953050 36 37 38 39 40 36 H 0.000000 37 H 1.767678 0.000000 38 H 3.935559 4.792842 0.000000 39 H 3.062272 4.609419 2.380734 0.000000 40 H 4.977127 6.181374 5.966348 4.938713 0.000000 41 H 4.436844 6.201842 4.705442 2.493247 4.286163 42 H 6.206878 6.988937 4.556942 5.337524 4.234201 43 H 6.830280 5.665701 6.565653 8.234463 9.341337 44 H 7.102167 8.264603 3.738222 4.568639 6.585416 45 H 7.989908 6.770183 7.381726 9.192357 11.158641 46 H 5.410928 4.802516 4.451580 5.925574 9.461358 47 H 9.690540 8.521874 8.767148 10.624952 13.251752 48 H 7.718443 7.075248 6.510460 7.982150 11.878122 41 42 43 44 45 41 H 0.000000 42 H 6.127808 0.000000 43 H 10.392917 7.469118 0.000000 44 H 5.467775 4.156337 9.292072 0.000000 45 H 11.550237 9.157848 2.244042 10.207168 0.000000 46 H 8.378997 8.122359 4.776640 7.799141 4.282110 47 H 13.082079 11.137398 4.688568 11.499727 2.448235 48 H 10.402830 10.324296 6.323714 9.442781 4.943875 46 47 48 46 H 0.000000 47 H 4.941885 0.000000 48 H 2.473588 4.291381 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900893 0.0620268 0.0603178 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3741290416 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3343131519 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125083.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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2731. Iteration 1 A*A^-1 deviation from orthogonality is 1.87D-15 for 1380 239. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 238. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 1295 811. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55927188 A.U. after 3 cycles NFock= 3 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 0.000000604 -0.000003181 -0.000002029 2 9 0.000000413 -0.000003340 -0.000000849 3 9 0.000000070 0.000000022 -0.000000545 4 8 -0.000000230 0.000001409 0.000000612 5 7 -0.000000785 -0.000001698 0.000003011 6 7 0.000000183 0.000000139 -0.000001327 7 7 -0.000000542 0.000000078 0.000004108 8 7 -0.000000730 -0.000002026 0.000005409 9 7 -0.000000369 0.000004790 0.000000367 10 6 -0.000000011 -0.000000309 0.000000044 11 6 0.000000463 -0.000000638 -0.000001818 12 6 -0.000000119 -0.000001862 0.000001343 13 6 0.000000019 -0.000000221 -0.000000140 14 6 0.000000589 0.000001022 -0.000003085 15 6 0.000000505 -0.000001049 -0.000001786 16 6 0.000000287 -0.000001708 -0.000000567 17 6 -0.000000098 0.000001418 0.000000192 18 6 0.000000333 -0.000000629 -0.000001414 19 6 0.000000241 -0.000001702 -0.000000698 20 6 -0.000000107 0.000001519 0.000000005 21 6 -0.000000633 -0.000003031 0.000003556 22 6 0.000000516 -0.000002546 -0.000001594 23 6 0.000000131 -0.000000058 -0.000000353 24 6 0.000000196 0.000000493 -0.000001005 25 6 -0.000001335 -0.000000860 0.000004829 26 6 0.000000261 -0.000000187 -0.000001010 27 6 0.000000004 0.000002329 -0.000000632 28 6 0.000000075 0.000000916 -0.000000738 29 6 -0.000000110 0.000003425 -0.000000180 30 6 -0.000000072 0.000002742 -0.000000356 31 6 -0.000000444 0.000003850 0.000000132 32 1 0.000000638 -0.000001800 -0.000002377 33 1 -0.000000238 -0.000001635 0.000001654 34 1 0.000000029 -0.000003144 0.000000772 35 1 0.000000398 0.000002190 -0.000002584 36 1 0.000000600 0.000001329 -0.000003190 37 1 0.000000899 0.000000725 -0.000004428 38 1 -0.000000512 0.000001420 0.000001894 39 1 -0.000000279 0.000002622 0.000000474 40 1 0.000000421 -0.000002913 -0.000001008 41 1 -0.000000245 0.000002779 0.000000237 42 1 -0.000000375 -0.000004153 0.000003009 43 1 0.000000613 -0.000003418 -0.000001657 44 1 -0.000001359 0.000000469 0.000006210 45 1 0.000000397 -0.000001610 -0.000001329 46 1 -0.000000066 0.000002848 -0.000000546 47 1 0.000000124 0.000000353 -0.000000700 48 1 -0.000000351 0.000004830 0.000000086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006210 RMS 0.000001821 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 0.000000045 Search for a local minimum. Step number 38 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 38 DE= 2.27D-12 DEPred=-2.60D-12 R=-8.73D-01 Trust test=-8.73D-01 RLast= 3.80D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00110 0.00190 0.00311 0.00405 0.00621 Eigenvalues --- 0.00828 0.00994 0.01276 0.01403 0.01607 Eigenvalues --- 0.01749 0.01864 0.01917 0.02114 0.02121 Eigenvalues --- 0.02180 0.02187 0.02197 0.02223 0.02229 Eigenvalues --- 0.02233 0.02242 0.02256 0.02264 0.02285 Eigenvalues --- 0.02297 0.02316 0.02319 0.02332 0.02472 Eigenvalues --- 0.02506 0.02539 0.02628 0.03245 0.03996 Eigenvalues --- 0.04559 0.04969 0.05029 0.05221 0.05572 Eigenvalues --- 0.05672 0.05750 0.06032 0.06371 0.06529 Eigenvalues --- 0.07604 0.08102 0.08494 0.09382 0.12713 Eigenvalues --- 0.14798 0.15484 0.15604 0.15980 0.15987 Eigenvalues --- 0.16000 0.16002 0.16002 0.16004 0.16017 Eigenvalues --- 0.16032 0.16048 0.16071 0.16512 0.17113 Eigenvalues --- 0.17978 0.19477 0.20317 0.21901 0.22179 Eigenvalues --- 0.22612 0.22853 0.23079 0.23917 0.24038 Eigenvalues --- 0.24368 0.24580 0.24737 0.24970 0.25072 Eigenvalues --- 0.25248 0.25795 0.26068 0.27140 0.27936 Eigenvalues --- 0.28469 0.29473 0.29988 0.30253 0.32061 Eigenvalues --- 0.33220 0.33333 0.33989 0.34616 0.34969 Eigenvalues --- 0.35000 0.35057 0.35276 0.35417 0.35883 Eigenvalues --- 0.35933 0.35947 0.35976 0.36023 0.36060 Eigenvalues --- 0.36149 0.36302 0.36452 0.36503 0.36783 Eigenvalues --- 0.37540 0.41696 0.42016 0.42320 0.42951 Eigenvalues --- 0.43531 0.44939 0.45493 0.46346 0.46674 Eigenvalues --- 0.46976 0.47369 0.47977 0.48120 0.48303 Eigenvalues --- 0.48551 0.49670 0.50016 0.51760 0.52404 Eigenvalues --- 0.53539 0.53798 0.55753 0.57403 0.61540 Eigenvalues --- 0.65690 0.66285 1.28749 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-5.25522720D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.10281983D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00008214 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29424 -0.00000 0.00000 0.00000 0.00000 3.29424 R2 3.23197 0.00000 0.00000 -0.00000 -0.00000 3.23197 R3 2.55482 -0.00000 0.00000 0.00000 0.00000 2.55482 R4 2.53272 0.00000 0.00000 0.00000 0.00000 2.53272 R5 2.65782 0.00000 0.00000 0.00000 0.00000 2.65782 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55153 0.00000 0.00000 0.00000 0.00000 2.55153 R8 2.73095 0.00000 0.00000 0.00000 0.00000 2.73095 R9 2.53005 -0.00000 0.00000 -0.00000 -0.00000 2.53005 R10 2.44772 -0.00000 0.00000 -0.00000 -0.00000 2.44772 R11 2.59991 0.00000 0.00000 0.00000 0.00000 2.59991 R12 2.49500 -0.00000 0.00000 -0.00000 -0.00000 2.49500 R13 2.49655 -0.00000 0.00000 -0.00000 -0.00000 2.49655 R14 2.55513 0.00000 0.00000 0.00000 0.00000 2.55514 R15 2.19128 0.00000 0.00000 -0.00000 -0.00000 2.19128 R16 2.93565 -0.00000 0.00000 0.00000 0.00000 2.93565 R17 2.91671 0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88452 -0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83490 -0.00000 0.00000 -0.00000 -0.00000 2.83490 R21 2.06058 -0.00000 0.00000 -0.00000 -0.00000 2.06058 R22 2.05696 0.00000 0.00000 0.00000 0.00000 2.05696 R23 2.05125 -0.00000 0.00000 0.00000 0.00000 2.05125 R24 2.62683 -0.00000 0.00000 -0.00000 -0.00000 2.62683 R25 2.63089 -0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 -0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.05731 0.00000 0.00000 0.00000 0.00000 2.05731 R28 2.05687 -0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 0.00000 0.00000 0.00000 0.00000 2.60849 R30 2.62327 0.00000 0.00000 -0.00000 -0.00000 2.62327 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58624 0.00000 0.00000 0.00000 0.00000 2.58624 R33 2.77128 0.00000 0.00000 -0.00000 -0.00000 2.77128 R34 2.61400 -0.00000 0.00000 -0.00000 -0.00000 2.61400 R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R41 2.64322 0.00000 0.00000 -0.00000 -0.00000 2.64322 R42 2.03536 0.00000 0.00000 0.00000 0.00000 2.03536 R43 2.60995 -0.00000 0.00000 -0.00000 -0.00000 2.60995 R44 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R45 2.61162 -0.00000 0.00000 0.00000 0.00000 2.61162 R46 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R47 2.64376 -0.00000 0.00000 -0.00000 -0.00000 2.64376 R48 2.04132 0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64143 -0.00000 0.00000 -0.00000 -0.00000 2.64143 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69603 -0.00000 0.00000 -0.00000 -0.00000 2.69603 A1 1.56030 0.00000 0.00000 -0.00000 -0.00000 1.56030 A2 1.86446 -0.00000 0.00000 0.00000 0.00000 1.86446 A3 2.09305 -0.00000 0.00000 -0.00000 -0.00000 2.09305 A4 1.91283 0.00000 0.00000 -0.00000 -0.00000 1.91283 A5 2.26839 -0.00000 0.00000 0.00000 0.00000 2.26839 A6 1.95332 0.00000 0.00000 0.00000 0.00000 1.95332 A7 1.79044 -0.00000 0.00000 0.00000 0.00000 1.79044 A8 1.79170 0.00000 0.00000 -0.00000 -0.00000 1.79170 A9 1.87202 0.00000 0.00000 -0.00000 -0.00000 1.87202 A10 1.89700 0.00000 0.00000 -0.00000 -0.00000 1.89700 A11 1.92941 -0.00000 0.00000 0.00000 0.00000 1.92941 A12 1.92145 -0.00000 0.00000 0.00000 0.00000 1.92145 A13 1.91214 0.00000 0.00000 0.00000 0.00000 1.91215 A14 1.93090 0.00000 0.00000 -0.00000 -0.00000 1.93090 A15 1.93901 0.00000 0.00000 -0.00000 -0.00000 1.93901 A16 1.94823 -0.00000 0.00000 -0.00000 -0.00000 1.94823 A17 1.85396 -0.00000 0.00000 0.00000 0.00000 1.85396 A18 1.92368 0.00000 0.00000 0.00000 0.00000 1.92368 A19 1.91271 -0.00000 0.00000 -0.00000 -0.00000 1.91271 A20 1.88398 0.00000 0.00000 -0.00000 -0.00000 1.88398 A21 1.92838 0.00000 0.00000 -0.00000 -0.00000 1.92838 A22 1.90165 -0.00000 0.00000 -0.00000 -0.00000 1.90165 A23 1.88102 -0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89118 0.00000 0.00000 0.00000 0.00000 1.89118 A25 1.95426 -0.00000 0.00000 0.00000 0.00000 1.95426 A26 1.90677 0.00000 0.00000 0.00000 0.00000 1.90677 A27 2.13823 -0.00000 0.00000 -0.00000 -0.00000 2.13823 A28 2.11114 0.00000 0.00000 0.00000 0.00000 2.11114 A29 2.03381 0.00000 0.00000 0.00000 0.00000 2.03381 A30 1.91715 0.00000 0.00000 0.00000 0.00000 1.91715 A31 1.93000 0.00000 0.00000 0.00000 0.00000 1.93000 A32 1.92166 0.00000 0.00000 0.00000 0.00000 1.92166 A33 1.90157 -0.00000 0.00000 -0.00000 -0.00000 1.90157 A34 1.89802 -0.00000 0.00000 -0.00000 -0.00000 1.89802 A35 1.89490 -0.00000 0.00000 -0.00000 -0.00000 1.89490 A36 1.98687 0.00000 0.00000 -0.00000 -0.00000 1.98687 A37 2.11705 0.00000 0.00000 -0.00000 -0.00000 2.11705 A38 2.17925 -0.00000 0.00000 0.00000 0.00000 2.17925 A39 2.07531 -0.00000 0.00000 0.00000 0.00000 2.07531 A40 2.04814 0.00000 0.00000 -0.00000 -0.00000 2.04814 A41 2.15970 0.00000 0.00000 0.00000 0.00000 2.15970 A42 2.12927 -0.00000 0.00000 -0.00000 -0.00000 2.12927 A43 2.06000 0.00000 0.00000 0.00000 0.00000 2.06000 A44 2.09390 0.00000 0.00000 -0.00000 -0.00000 2.09390 A45 2.00005 -0.00000 0.00000 -0.00000 -0.00000 2.00005 A46 2.07569 -0.00000 0.00000 0.00000 0.00000 2.07569 A47 2.20744 0.00000 0.00000 0.00000 0.00000 2.20744 A48 2.04397 -0.00000 0.00000 -0.00000 -0.00000 2.04397 A49 2.11345 -0.00000 0.00000 -0.00000 -0.00000 2.11345 A50 2.12576 0.00000 0.00000 0.00000 0.00000 2.12576 A51 2.06680 -0.00000 0.00000 0.00000 0.00000 2.06680 A52 2.12230 0.00000 0.00000 -0.00000 -0.00000 2.12230 A53 2.09408 0.00000 0.00000 -0.00000 -0.00000 2.09408 A54 1.92593 0.00000 0.00000 0.00000 0.00000 1.92593 A55 2.14137 0.00000 0.00000 0.00000 0.00000 2.14137 A56 2.21587 -0.00000 0.00000 -0.00000 -0.00000 2.21587 A57 1.92422 -0.00000 0.00000 0.00000 0.00000 1.92422 A58 2.10744 0.00000 0.00000 -0.00000 -0.00000 2.10743 A59 2.25153 0.00000 0.00000 0.00000 0.00000 2.25153 A60 2.06725 0.00000 0.00000 0.00000 0.00000 2.06725 A61 2.08313 -0.00000 0.00000 -0.00000 -0.00000 2.08313 A62 2.13281 -0.00000 0.00000 0.00000 0.00000 2.13281 A63 2.12401 0.00000 0.00000 0.00000 0.00000 2.12401 A64 2.08449 0.00000 0.00000 0.00000 0.00000 2.08450 A65 2.07468 -0.00000 0.00000 -0.00000 -0.00000 2.07468 A66 2.00367 -0.00000 0.00000 -0.00000 -0.00000 2.00367 A67 2.12316 0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15634 0.00000 0.00000 -0.00000 -0.00000 2.15634 A69 2.10856 -0.00000 0.00000 0.00000 0.00000 2.10857 A70 2.09971 0.00000 0.00000 0.00000 0.00000 2.09971 A71 2.07490 0.00000 0.00000 -0.00000 -0.00000 2.07490 A72 2.10904 0.00000 0.00000 0.00000 0.00000 2.10904 A73 2.07365 -0.00000 0.00000 0.00000 0.00000 2.07365 A74 2.10049 0.00000 0.00000 -0.00000 -0.00000 2.10049 A75 2.09042 0.00000 0.00000 0.00000 0.00000 2.09042 A76 2.09975 -0.00000 0.00000 -0.00000 -0.00000 2.09974 A77 2.09302 0.00000 0.00000 0.00000 0.00000 2.09302 A78 2.08988 0.00000 0.00000 0.00000 0.00000 2.08988 A79 2.10073 -0.00000 0.00000 -0.00000 -0.00000 2.10073 A80 2.09257 0.00000 0.00000 0.00000 0.00000 2.09257 A81 2.09378 0.00000 0.00000 -0.00000 -0.00000 2.09378 A82 2.09418 -0.00000 0.00000 0.00000 0.00000 2.09418 A83 2.09522 -0.00000 0.00000 0.00000 0.00000 2.09522 A84 3.14185 -0.00000 0.00000 -0.00000 -0.00000 3.14184 A85 3.14202 0.00000 0.00000 0.00000 0.00000 3.14202 D1 0.00567 -0.00000 0.00000 -0.00000 -0.00000 0.00567 D2 -3.13056 0.00000 0.00000 0.00000 0.00000 -3.13056 D3 -0.00498 -0.00000 0.00000 0.00000 0.00000 -0.00498 D4 3.13798 0.00000 0.00000 0.00001 0.00001 3.13799 D5 -2.88983 0.00000 0.00000 0.00001 0.00001 -2.88982 D6 -0.81287 -0.00000 0.00000 0.00001 0.00001 -0.81285 D7 1.30954 -0.00000 0.00000 0.00001 0.00001 1.30955 D8 3.02678 -0.00000 0.00000 -0.00001 -0.00001 3.02677 D9 0.01445 -0.00000 0.00000 -0.00000 -0.00000 0.01445 D10 -1.01135 -0.00000 0.00000 -0.00001 -0.00001 -1.01137 D11 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1.26332 -0.00000 0.00000 -0.00000 -0.00000 1.26332 D48 -3.04011 -0.00000 0.00000 -0.00001 -0.00001 -3.04012 D49 0.10113 -0.00000 0.00000 -0.00001 -0.00001 0.10112 D50 1.18366 -0.00000 0.00000 -0.00001 -0.00001 1.18365 D51 -1.95829 -0.00000 0.00000 -0.00001 -0.00001 -1.95830 D52 -0.93784 0.00000 0.00000 -0.00001 -0.00001 -0.93785 D53 2.20340 0.00000 0.00000 -0.00001 -0.00001 2.20338 D54 1.12641 -0.00000 0.00000 -0.00001 -0.00001 1.12641 D55 -0.97300 -0.00000 0.00000 -0.00001 -0.00001 -0.97301 D56 -3.06702 -0.00000 0.00000 -0.00001 -0.00001 -3.06703 D57 -1.04245 0.00000 0.00000 -0.00000 -0.00000 -1.04245 D58 3.14133 0.00000 0.00000 -0.00001 -0.00001 3.14132 D59 1.04731 0.00000 0.00000 -0.00001 -0.00001 1.04730 D60 -3.11341 -0.00000 0.00000 -0.00001 -0.00001 -3.11341 D61 1.07037 -0.00000 0.00000 -0.00001 -0.00001 1.07036 D62 -1.02365 -0.00000 0.00000 -0.00001 -0.00001 -1.02366 D63 1.84470 -0.00000 0.00000 -0.00005 -0.00005 1.84465 D64 -1.29092 -0.00000 0.00000 -0.00004 -0.00004 -1.29096 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3.13586 0.00000 0.00000 -0.00000 -0.00000 3.13586 D84 -0.00562 0.00000 0.00000 -0.00000 -0.00000 -0.00562 D85 0.00360 0.00000 0.00000 -0.00000 -0.00000 0.00360 D86 -3.13951 -0.00000 0.00000 -0.00001 -0.00001 -3.13952 D87 -3.13985 0.00000 0.00000 0.00001 0.00001 -3.13984 D88 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D89 -3.07087 -0.00000 0.00000 -0.00008 -0.00008 -3.07095 D90 0.07042 -0.00000 0.00000 -0.00008 -0.00008 0.07034 D91 0.07265 -0.00000 0.00000 -0.00009 -0.00009 0.07256 D92 -3.06925 -0.00000 0.00000 -0.00009 -0.00009 -3.06934 D93 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D94 -0.00070 0.00000 0.00000 -0.00000 -0.00000 -0.00070 D95 -0.00256 0.00000 0.00000 -0.00000 -0.00000 -0.00256 D96 3.13805 0.00000 0.00000 -0.00000 -0.00000 3.13805 D97 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D98 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00091 D99 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00201 D100 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D101 -3.13962 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0.00000 0.00000 0.00000 0.00000 3.13898 D120 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D121 0.00059 0.00000 0.00000 -0.00000 -0.00000 0.00059 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D124 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000530 0.000006 NO RMS Displacement 0.000082 0.000004 NO Predicted change in Energy=-3.647047D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746897 -1.564072 2.599603 2 9 0 -3.557596 -0.955864 1.729718 3 9 0 -6.923181 -0.957248 -1.513021 4 8 0 -0.782842 0.323525 -1.210024 5 7 0 -2.190939 1.985913 0.815926 6 7 0 1.565320 -1.041164 0.233473 7 7 0 -1.983138 2.729369 -0.291848 8 7 0 -3.806891 3.454445 0.811477 9 7 0 8.667572 0.760112 -1.745569 10 6 0 -1.504061 -0.181370 -0.113189 11 6 0 -0.862945 -1.542748 0.272716 12 6 0 -1.381245 0.814033 1.059991 13 6 0 -2.968623 -0.393981 -0.487100 14 6 0 -0.774560 -2.470462 -0.935696 15 6 0 0.493563 -1.360699 0.886905 16 6 0 -3.929622 -0.773426 0.442827 17 6 0 -3.407208 -0.212861 -1.795946 18 6 0 2.658507 -0.932406 1.061714 19 6 0 -5.260528 -0.969432 0.133570 20 6 0 -4.733916 -0.399014 -2.159562 21 6 0 -3.286776 2.421402 1.449956 22 6 0 2.399194 -1.179505 2.382589 23 6 0 -5.637079 -0.774513 -1.183114 24 6 0 3.955969 -0.572923 0.480359 25 6 0 -2.977266 3.597042 -0.246642 26 6 0 5.120939 -0.527714 1.253872 27 6 0 4.037570 -0.266646 -0.881986 28 6 0 6.333097 -0.184538 0.687819 29 6 0 5.245021 0.077147 -1.459759 30 6 0 6.401490 0.120372 -0.675852 31 6 0 7.651584 0.473471 -1.265762 32 1 0 -1.516152 -1.984539 1.025801 33 1 0 -0.338979 1.115965 1.145695 34 1 0 -1.705577 0.376896 1.999129 35 1 0 -0.101738 -2.047420 -1.677251 36 1 0 -1.756302 -2.606944 -1.386015 37 1 0 -0.393752 -3.444097 -0.632809 38 1 0 -1.027185 1.259558 -1.300456 39 1 0 -2.679508 0.075354 -2.539563 40 1 0 -5.971719 -1.259457 0.891256 41 1 0 -5.066844 -0.257636 -3.176760 42 1 0 -3.654159 1.967657 2.355119 43 1 0 3.073914 -1.158292 3.220854 44 1 0 -3.099320 4.356430 -1.000630 45 1 0 5.085756 -0.766798 2.307125 46 1 0 3.138045 -0.301656 -1.477915 47 1 0 7.227691 -0.153270 1.292463 48 1 0 5.299122 0.312816 -2.512708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433427 0.000000 3 F 8.724219 4.673598 0.000000 4 O 4.518449 4.240069 6.279805 0.000000 5 N 4.941131 3.369988 6.039893 2.975019 0.000000 6 N 2.557699 5.337631 8.666714 3.075699 4.859211 7 N 5.852112 4.488495 6.283823 2.841099 1.350211 8 N 7.008558 4.511778 5.880272 4.799375 2.183554 9 N 9.328422 12.824856 15.686777 9.475639 11.223685 10 C 3.786544 2.865861 5.650520 1.406457 2.456047 11 C 2.829567 3.119043 6.344929 2.384935 3.809211 12 C 3.543272 2.884020 6.361673 2.398260 1.445155 13 C 4.970104 2.361542 4.124113 2.411447 2.822510 14 C 3.954075 4.140499 6.358354 2.807435 4.993354 15 C 1.743236 4.157658 7.805800 2.977067 4.290850 16 C 5.210243 1.351953 3.580576 3.719872 3.282708 17 C 6.197032 3.606242 3.605027 2.741955 3.624333 18 C 2.533448 6.251937 9.921624 4.310572 5.665167 19 C 6.521048 2.334063 2.340048 4.850428 4.315327 20 C 7.351620 4.101257 2.350004 4.127309 4.583463 21 C 5.785862 3.399637 5.780826 4.212632 1.338844 22 C 1.710284 5.996633 10.106030 5.029047 5.791685 23 C 7.462405 3.583535 1.340258 4.976950 4.846854 24 C 3.971363 7.626350 11.066941 5.110513 6.666688 25 C 6.971914 4.997172 6.157558 4.057032 2.084010 26 C 4.692258 8.702110 12.365316 6.453683 7.744267 27 C 4.963195 8.061176 11.000600 4.867471 6.837488 28 C 6.063305 9.975284 13.459928 7.382175 8.796957 29 C 6.277351 9.419445 12.212205 6.038062 8.007223 30 C 6.748361 10.301866 13.394363 7.207026 8.918266 31 C 8.171128 11.690236 14.646906 8.435942 10.173306 32 H 2.788375 2.391896 6.061098 3.296030 4.032849 33 H 3.236599 3.872086 7.397209 2.524755 2.072513 34 H 3.184737 2.297565 6.429505 3.339603 2.055354 35 H 4.386945 4.974122 6.909959 2.510694 5.181550 36 H 4.820657 3.959612 5.425336 3.092935 5.111926 37 H 3.909484 4.667199 7.042203 3.831390 5.900315 38 H 5.131346 4.526923 6.302553 0.971617 2.522099 39 H 6.390539 4.478974 4.486515 2.329507 3.892074 40 H 6.939095 2.573553 2.603298 5.817702 4.983211 41 H 8.298959 5.180625 2.589106 4.749576 5.407946 42 H 5.648201 2.991224 5.848425 4.863936 2.123785 43 H 2.442462 6.800102 11.063087 6.058302 6.586986 44 H 7.925112 5.990433 6.566554 4.655560 3.121600 45 H 4.421186 8.664680 12.603347 6.928173 7.921577 46 H 4.892590 7.453087 10.082624 3.979443 6.236405 47 H 6.760153 10.823944 14.448678 8.405855 9.670252 48 H 7.097971 9.901979 12.328711 6.219918 8.365409 6 7 8 9 10 6 N 0.000000 7 N 5.204271 0.000000 8 N 7.028886 2.251474 0.000000 9 N 7.589676 10.928353 13.015765 0.000000 10 C 3.206325 2.955306 4.401952 10.344717 0.000000 11 C 2.479839 4.452477 5.824862 10.010365 1.553481 12 C 3.578706 2.420383 3.594064 10.433254 1.543457 13 C 4.636239 3.280948 4.147213 11.760813 1.526419 14 C 2.980753 5.377122 6.881291 10.012311 2.539416 15 C 1.295276 4.924649 6.456408 8.845461 2.526164 16 C 5.505443 4.074079 4.245687 12.877504 2.557935 17 C 5.434213 3.598195 4.517470 12.114022 2.540597 18 C 1.375815 6.065113 7.817189 6.845022 4.389922 19 C 6.826956 4.960181 4.705668 14.160312 3.846164 20 C 6.768999 4.565295 4.953342 13.457892 3.829749 21 C 6.083752 2.197316 1.321118 12.485099 3.520784 22 C 2.309369 6.452654 7.902998 7.752185 4.739259 23 C 7.345228 5.140314 5.021163 14.397724 4.310266 24 C 2.448552 6.839184 8.751647 5.378749 5.506137 25 C 6.509881 1.320299 1.352120 12.078791 4.057651 26 C 3.734605 7.966540 9.785676 4.820140 6.773436 27 C 2.820664 6.750799 8.845897 4.820470 5.595354 28 C 4.865381 8.866248 10.773896 3.501931 7.877986 29 C 4.202124 7.787463 9.924805 3.501712 6.886957 30 C 5.056142 8.789557 10.841551 2.586251 7.931290 31 C 6.448598 9.943111 12.020722 1.159574 9.251111 32 H 3.318616 4.916828 5.905588 10.905129 2.132806 33 H 3.018562 2.715301 4.196022 9.465940 2.150647 34 H 3.978342 3.295412 3.911182 11.035027 2.194118 35 H 2.728094 5.317586 7.084663 9.208023 2.809794 36 H 4.013425 5.452054 6.765673 10.960086 2.750840 37 H 3.219084 6.383893 7.831051 10.050931 3.485424 38 H 3.790428 2.022741 4.123658 9.717813 1.926989 39 H 5.191811 3.546964 4.890677 11.395417 2.708297 40 H 7.568837 5.763614 5.187843 15.011341 4.704376 41 H 7.498614 5.172443 5.592233 13.846238 4.699437 42 H 6.387281 3.221637 2.148650 13.042195 3.915837 43 H 3.348734 7.281948 8.627161 7.722347 5.747006 44 H 7.239883 2.096560 2.144286 12.326727 4.891220 45 H 4.094970 8.303440 9.956657 5.620071 7.044596 46 H 2.439095 6.067980 8.220811 5.636902 4.840051 47 H 5.828572 9.780543 11.619335 3.483843 8.844215 48 H 4.828669 7.987694 10.190167 3.483538 7.230851 11 12 13 14 15 11 C 0.000000 12 C 2.538278 0.000000 13 C 2.516121 2.524392 0.000000 14 C 1.526016 3.890853 3.054002 0.000000 15 C 1.500162 2.876512 3.848268 2.482254 0.000000 16 C 3.166276 3.065149 1.390058 3.838577 4.484046 17 C 3.538536 3.649029 1.392207 3.573182 4.871472 18 C 3.660008 4.401096 5.861170 4.259250 2.213814 19 C 4.436979 4.368963 2.443195 4.849776 5.816371 20 C 4.712592 4.803895 2.431751 4.633060 6.126364 21 C 4.793259 2.523243 3.432169 5.994405 5.377014 22 C 3.901931 4.473833 6.137232 4.769727 2.429265 23 C 5.049948 5.066272 2.783863 5.155729 6.497181 24 C 4.919920 5.544860 6.994139 5.289969 3.574091 25 C 5.581893 3.464060 3.998269 6.491634 6.157172 26 C 6.148157 6.642008 8.275862 6.582202 4.716051 27 C 5.193922 5.856850 7.018468 5.293041 4.109247 28 C 7.334853 7.787600 9.377968 7.640683 5.960129 29 C 6.552312 7.127379 8.284442 6.557462 5.490954 30 C 7.512507 8.004079 9.386117 7.633847 6.288034 31 C 8.884214 9.333654 10.683987 8.931717 7.696454 32 H 1.090410 2.802030 2.632188 2.152568 2.108892 33 H 2.846997 1.088497 3.443978 4.169458 2.625636 34 H 2.715799 1.085477 2.893245 4.193737 3.015376 35 H 2.153254 4.161435 3.517009 1.086995 2.720453 36 H 2.163790 4.222167 2.678615 1.088684 3.432373 37 H 2.157602 4.687471 3.994296 1.088449 2.727161 38 H 3.217882 2.428077 2.676737 3.756317 3.736706 39 H 3.718476 3.897168 2.125198 3.561235 4.885827 40 H 5.153873 5.039869 3.415772 5.640456 6.466076 41 H 5.587769 5.716832 3.414000 5.323783 6.974829 42 H 4.944716 2.859081 3.758390 6.230445 5.516992 43 H 4.933375 5.329900 7.130592 5.814589 3.485183 44 H 6.436077 4.443705 4.779874 7.212155 7.011217 45 H 6.334664 6.773217 8.533446 6.910981 4.843343 46 H 4.540148 5.301859 6.187215 4.506240 3.702328 47 H 8.272178 8.666227 10.353241 8.623809 6.853527 48 H 7.012331 7.592279 8.541561 6.864635 6.119756 16 17 18 19 20 16 C 0.000000 17 C 2.366274 0.000000 18 C 6.619043 6.743654 0.000000 19 C 1.380351 2.780328 7.973326 0.000000 20 C 2.749454 1.388173 8.081401 2.420981 0.000000 21 C 3.410936 4.182072 6.837042 4.138396 4.803913 22 C 6.631854 7.218647 1.368581 7.985835 8.492441 23 C 2.357773 2.379777 8.595401 1.383271 1.382083 24 C 7.888229 7.715413 1.466497 9.231538 9.083696 25 C 4.525852 4.135281 7.347763 5.119622 4.765873 26 C 9.090150 9.062551 2.502853 10.451079 10.430066 27 C 8.092472 7.500862 2.474474 9.379759 8.865026 28 C 10.282519 10.052036 3.768516 11.633373 11.429451 29 C 9.408368 8.663613 3.750611 10.677105 10.014771 30 C 10.429870 9.878067 4.258802 11.740762 11.245818 31 C 11.772780 11.092746 5.685459 13.067621 12.448322 32 H 2.762515 3.831082 4.305351 3.980813 4.797336 33 H 4.117832 4.453433 3.631501 5.440121 5.703978 34 H 2.948168 4.200709 4.651692 4.234452 5.202652 35 H 4.557466 3.782305 4.045260 5.572634 4.940339 36 H 3.380795 2.936864 5.318457 4.155741 3.786755 37 H 4.559809 4.568883 4.300731 5.513330 5.517293 38 H 3.949202 2.842189 4.895802 4.994598 4.150757 39 H 3.343331 1.079621 6.517605 3.859907 2.142434 40 H 2.146503 3.859162 8.638102 1.078886 3.402941 41 H 3.828932 2.159408 8.837478 3.391526 1.079593 42 H 3.353546 4.695421 7.066329 4.017735 5.210504 43 H 7.544208 8.250277 2.210311 8.889877 9.512497 44 H 5.393365 4.648198 8.085643 5.858501 5.160357 45 H 9.206122 9.448411 2.733133 10.574071 10.794096 46 H 7.339192 6.553577 2.660361 8.577810 7.902018 47 H 11.206788 11.074426 4.640877 12.568403 12.452185 48 H 9.751145 8.751586 4.615184 10.961439 10.064456 21 22 23 24 25 21 C 0.000000 22 C 6.794600 0.000000 23 C 4.761392 8.801132 0.000000 24 C 7.897054 2.531793 9.738293 0.000000 25 C 2.087192 7.657321 5.202122 8.123231 0.000000 26 C 8.912093 3.017737 11.033348 1.399114 9.211193 27 C 8.143070 3.764976 9.692648 1.398731 8.033658 28 C 9.995685 4.397476 12.129862 2.417564 10.092394 29 C 9.314157 4.943839 10.918880 2.418326 9.025924 30 C 10.182155 5.202126 12.082436 2.792499 10.011619 31 C 11.437538 6.605331 13.347391 4.219175 11.125095 32 H 4.767319 4.221242 4.829648 5.677524 5.908299 33 H 3.238247 3.781096 6.088277 4.662789 3.880064 34 H 2.642307 4.406650 5.187400 5.938175 4.126744 35 H 6.316191 4.846673 5.701269 4.826428 6.494247 36 H 5.972382 5.788619 4.296440 6.344339 6.424824 37 H 6.863787 4.692713 5.909482 5.329434 7.510080 38 H 3.744382 5.590521 5.040073 5.600100 3.221361 39 H 4.667867 7.182998 3.362953 7.319135 4.212889 40 H 4.590184 8.503096 2.156424 9.959878 5.817829 41 H 5.634926 9.354033 2.137044 9.740897 5.273563 42 H 1.077114 6.822644 4.895974 8.239134 3.143603 43 H 7.510570 1.076283 9.768501 2.937855 8.441179 44 H 3.128074 8.504493 5.727137 8.733210 1.077064 45 H 8.999925 2.719124 11.276569 2.156636 9.517202 46 H 7.567417 4.027408 8.792798 2.139492 7.356147 47 H 10.826253 5.055286 13.115514 3.397026 10.980657 48 H 9.688471 5.882223 11.070257 3.398094 9.188024 26 27 28 29 30 26 C 0.000000 27 C 2.409094 0.000000 28 C 1.381126 2.782171 0.000000 29 C 2.782992 1.382011 2.421669 0.000000 30 C 2.404924 2.404244 1.399017 1.397783 0.000000 31 C 3.708784 3.708929 2.447011 2.446681 1.426677 32 H 6.798922 6.118385 8.060083 7.492798 8.367516 33 H 5.702990 5.017697 6.813043 6.248888 7.052883 34 H 6.926402 6.457453 8.164252 7.769463 8.540834 35 H 6.178781 4.575748 7.104293 5.757509 6.927776 36 H 7.654322 6.268970 8.695240 7.498553 8.630883 37 H 6.517414 5.458471 7.590737 6.699162 7.673500 38 H 6.893357 5.306238 7.759665 6.384673 7.541425 39 H 8.694873 6.927023 9.576564 7.997758 9.270380 40 H 11.122680 10.213517 12.353353 11.538156 12.548149 41 H 11.112802 9.389165 12.037398 10.459194 11.743939 42 H 9.189231 8.639077 10.351672 9.865228 10.663739 43 H 2.908085 4.307779 4.241077 5.305483 5.281293 44 H 9.823966 8.504240 10.603855 9.388881 10.407452 45 H 1.080621 3.394006 2.125332 3.863551 3.378813 46 H 3.383140 1.079584 3.861668 2.140834 3.386958 47 H 2.140117 3.862377 1.080218 3.399823 2.152150 48 H 3.863336 2.141622 3.399977 1.080356 2.150881 31 32 33 34 35 31 C 0.000000 32 H 9.764243 0.000000 33 H 8.371202 3.318620 0.000000 34 H 9.910867 2.561176 1.772614 0.000000 35 H 8.163222 3.051395 4.246448 4.686723 0.000000 36 H 9.900087 2.502382 4.720002 4.512768 1.770725 37 H 8.970808 2.478120 4.894921 4.821615 1.768287 38 H 8.714366 4.021781 2.545172 3.482322 3.454639 39 H 10.416934 4.278828 4.487992 4.651794 3.448862 40 H 13.901443 4.516185 6.118425 4.701596 6.455602 41 H 12.881957 5.766379 6.551573 6.204077 5.486723 42 H 11.965082 4.685938 3.630220 2.540516 6.708245 43 H 6.614184 5.154576 4.596343 5.166522 5.904807 44 H 11.433705 6.842567 4.767264 5.174723 7.103000 45 H 4.570258 6.834462 5.858453 6.893845 6.665233 46 H 4.584524 5.546372 4.580686 6.000911 3.685596 47 H 2.667771 8.937530 7.673787 8.976844 8.131883 48 H 2.667351 8.015413 6.768837 8.332261 5.952981 36 37 38 39 40 36 H 0.000000 37 H 1.767678 0.000000 38 H 3.935577 4.792845 0.000000 39 H 3.062304 4.609438 2.380734 0.000000 40 H 4.977090 6.181354 5.966360 4.938714 0.000000 41 H 4.436857 6.201855 4.705447 2.493246 4.286163 42 H 6.206845 6.988923 4.556931 5.337477 4.234175 43 H 6.830287 5.665716 6.565612 8.234449 9.341346 44 H 7.102169 8.264600 3.738216 4.568607 6.585445 45 H 7.989942 6.770240 7.381654 9.192329 11.158635 46 H 5.410862 4.802368 4.451744 5.925635 9.461403 47 H 9.690556 8.521890 8.767114 10.624936 13.251756 48 H 7.718383 7.075114 6.510610 7.982207 11.878167 41 42 43 44 45 41 H 0.000000 42 H 6.127748 0.000000 43 H 10.392910 7.469138 0.000000 44 H 5.467751 4.156336 9.292035 0.000000 45 H 11.550217 9.157820 2.244031 10.207065 0.000000 46 H 8.379034 8.122559 4.776649 7.799378 4.282110 47 H 13.082065 11.137425 4.688563 11.499689 2.448233 48 H 10.402866 10.324508 6.323721 9.443041 4.943874 46 47 48 46 H 0.000000 47 H 4.941884 0.000000 48 H 2.473585 4.291380 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900913 0.0620261 0.0603176 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3728685730 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3330526658 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125083.chk" B after Tr= 0.000000 -0.000005 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 757. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3632 238. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 757. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 3632 238. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55927188 A.U. after 5 cycles NFock= 5 Conv=0.27D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000573 -0.000003558 -0.000002157 2 9 0.000000345 -0.000003298 -0.000000916 3 9 0.000000320 0.000000038 -0.000000400 4 8 0.000000007 0.000001264 0.000000599 5 7 -0.000000446 -0.000002066 0.000002671 6 7 0.000000493 -0.000000020 -0.000001491 7 7 -0.000000856 -0.000000585 0.000003689 8 7 -0.000001269 -0.000002612 0.000004591 9 7 -0.000000408 0.000004862 0.000000244 10 6 0.000000231 -0.000000160 -0.000000085 11 6 0.000000295 -0.000000500 -0.000001771 12 6 -0.000000229 -0.000001403 0.000001457 13 6 -0.000000136 -0.000000197 -0.000000114 14 6 0.000000617 0.000000776 -0.000003236 15 6 0.000000421 -0.000000779 -0.000001516 16 6 -0.000000086 -0.000001868 -0.000000366 17 6 -0.000000166 0.000001350 0.000000055 18 6 -0.000000111 -0.000000830 -0.000001413 19 6 0.000000754 -0.000001618 -0.000000420 20 6 -0.000000149 0.000001458 0.000000076 21 6 -0.000000276 -0.000002435 0.000004173 22 6 0.000000771 -0.000002271 -0.000001483 23 6 -0.000000251 -0.000000002 -0.000000854 24 6 0.000000495 0.000000507 -0.000000841 25 6 -0.000001029 0.000000055 0.000005837 26 6 0.000000283 -0.000000248 -0.000000898 27 6 -0.000000047 0.000002438 -0.000001019 28 6 0.000000069 0.000000795 -0.000000323 29 6 -0.000000436 0.000003406 -0.000000232 30 6 -0.000000146 0.000002804 -0.000000522 31 6 -0.000000207 0.000003785 0.000000313 32 1 0.000000553 -0.000001804 -0.000002387 33 1 -0.000000310 -0.000001590 0.000001766 34 1 0.000000046 -0.000003226 0.000000620 35 1 0.000000435 0.000002236 -0.000002610 36 1 0.000000676 0.000001369 -0.000003113 37 1 0.000000874 0.000000785 -0.000004415 38 1 -0.000000654 0.000001386 0.000001936 39 1 -0.000000271 0.000002616 0.000000539 40 1 0.000000336 -0.000002902 -0.000001020 41 1 -0.000000258 0.000002769 0.000000197 42 1 -0.000000376 -0.000004204 0.000003020 43 1 0.000000663 -0.000003406 -0.000001757 44 1 -0.000001303 0.000000368 0.000006133 45 1 0.000000365 -0.000001597 -0.000001379 46 1 -0.000000021 0.000002870 -0.000000487 47 1 0.000000174 0.000000341 -0.000000703 48 1 -0.000000351 0.000004902 0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006133 RMS 0.000001830 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000373 RMS 0.000000098 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= 6.46D-11 DEPred=-3.65D-11 R=-1.77D+00 Trust test=-1.77D+00 RLast= 2.23D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00091 0.00248 0.00304 0.00387 0.00630 Eigenvalues --- 0.00811 0.00989 0.01239 0.01405 0.01608 Eigenvalues --- 0.01737 0.01866 0.01925 0.02114 0.02121 Eigenvalues --- 0.02180 0.02185 0.02194 0.02224 0.02230 Eigenvalues --- 0.02234 0.02242 0.02256 0.02264 0.02285 Eigenvalues --- 0.02298 0.02316 0.02320 0.02332 0.02475 Eigenvalues --- 0.02526 0.02539 0.02675 0.03251 0.03970 Eigenvalues --- 0.04570 0.04965 0.05026 0.05208 0.05571 Eigenvalues --- 0.05669 0.05750 0.06032 0.06358 0.06530 Eigenvalues --- 0.07628 0.08161 0.08558 0.09364 0.12721 Eigenvalues --- 0.14545 0.15471 0.15602 0.15981 0.15988 Eigenvalues --- 0.16001 0.16001 0.16003 0.16004 0.16017 Eigenvalues --- 0.16034 0.16058 0.16069 0.16527 0.17137 Eigenvalues --- 0.17918 0.19513 0.20295 0.21940 0.22173 Eigenvalues --- 0.22453 0.22871 0.23081 0.23827 0.24043 Eigenvalues --- 0.24382 0.24621 0.24727 0.24969 0.25076 Eigenvalues --- 0.25262 0.25812 0.26082 0.26944 0.27741 Eigenvalues --- 0.28453 0.29475 0.29735 0.30318 0.31807 Eigenvalues --- 0.33238 0.33380 0.34043 0.34617 0.34974 Eigenvalues --- 0.35004 0.35057 0.35287 0.35396 0.35862 Eigenvalues --- 0.35933 0.35945 0.35980 0.36018 0.36064 Eigenvalues --- 0.36151 0.36323 0.36442 0.36492 0.36843 Eigenvalues --- 0.37652 0.41649 0.42078 0.42308 0.42952 Eigenvalues --- 0.43525 0.44809 0.45418 0.46334 0.46589 Eigenvalues --- 0.46992 0.47376 0.47965 0.48112 0.48312 Eigenvalues --- 0.48559 0.49781 0.50082 0.51695 0.52398 Eigenvalues --- 0.53539 0.53803 0.55800 0.57400 0.61218 Eigenvalues --- 0.65679 0.66251 1.28665 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-1.53536747D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52292 0.47708 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004397 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29424 -0.00000 -0.00000 -0.00000 -0.00000 3.29424 R2 3.23197 0.00000 0.00000 0.00000 0.00000 3.23197 R3 2.55482 -0.00000 -0.00000 -0.00000 -0.00000 2.55482 R4 2.53272 -0.00000 -0.00000 -0.00000 -0.00000 2.53272 R5 2.65782 -0.00000 -0.00000 -0.00000 -0.00000 2.65782 R6 1.83609 -0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55153 -0.00000 -0.00000 -0.00000 -0.00000 2.55153 R8 2.73095 -0.00000 -0.00000 -0.00000 -0.00000 2.73095 R9 2.53005 0.00000 0.00000 -0.00000 -0.00000 2.53005 R10 2.44772 0.00000 0.00000 0.00000 0.00000 2.44772 R11 2.59991 -0.00000 -0.00000 -0.00000 -0.00000 2.59991 R12 2.49500 0.00000 0.00000 0.00000 0.00000 2.49500 R13 2.49655 -0.00000 0.00000 0.00000 0.00000 2.49655 R14 2.55514 -0.00000 -0.00000 -0.00000 -0.00000 2.55513 R15 2.19128 0.00000 0.00000 0.00000 0.00000 2.19128 R16 2.93565 0.00000 -0.00000 -0.00000 -0.00000 2.93565 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88452 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83490 0.00000 0.00000 0.00000 0.00000 2.83490 R21 2.06058 0.00000 0.00000 0.00000 0.00000 2.06058 R22 2.05696 -0.00000 -0.00000 0.00000 0.00000 2.05696 R23 2.05125 -0.00000 -0.00000 -0.00000 -0.00000 2.05125 R24 2.62683 0.00000 0.00000 0.00000 0.00000 2.62683 R25 2.63089 0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05731 -0.00000 -0.00000 -0.00000 -0.00000 2.05731 R28 2.05687 -0.00000 -0.00000 -0.00000 -0.00000 2.05687 R29 2.60849 -0.00000 -0.00000 -0.00000 -0.00000 2.60848 R30 2.62327 0.00000 0.00000 0.00000 0.00000 2.62327 R31 2.04019 -0.00000 -0.00000 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2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69603 0.00000 0.00000 -0.00000 -0.00000 2.69603 A1 1.56030 0.00000 0.00000 0.00000 0.00000 1.56030 A2 1.86446 -0.00000 -0.00000 -0.00000 -0.00000 1.86446 A3 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A4 1.91283 0.00000 0.00000 0.00000 0.00000 1.91283 A5 2.26839 -0.00000 -0.00000 -0.00000 -0.00000 2.26839 A6 1.95332 -0.00000 -0.00000 -0.00000 -0.00000 1.95332 A7 1.79044 -0.00000 -0.00000 -0.00000 -0.00000 1.79044 A8 1.79170 -0.00000 0.00000 0.00000 0.00000 1.79170 A9 1.87202 -0.00000 0.00000 0.00000 0.00000 1.87202 A10 1.89700 -0.00000 0.00000 0.00000 0.00000 1.89700 A11 1.92941 0.00000 -0.00000 0.00000 0.00000 1.92941 A12 1.92145 0.00000 -0.00000 -0.00000 -0.00000 1.92145 A13 1.91215 -0.00000 -0.00000 -0.00000 -0.00000 1.91215 A14 1.93090 0.00000 0.00000 0.00000 0.00000 1.93090 A15 1.93901 -0.00000 0.00000 0.00000 0.00000 1.93901 A16 1.94823 0.00000 0.00000 0.00000 0.00000 1.94823 A17 1.85396 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 0.000252 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-4.410127D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746893 -1.564125 2.599596 2 9 0 -3.557589 -0.955823 1.729731 3 9 0 -6.923195 -0.957233 -1.512986 4 8 0 -0.782842 0.323492 -1.210051 5 7 0 -2.190909 1.985914 0.815895 6 7 0 1.565312 -1.041172 0.233474 7 7 0 -1.983126 2.729349 -0.291896 8 7 0 -3.806837 3.454473 0.811466 9 7 0 8.667546 0.760195 -1.745542 10 6 0 -1.504057 -0.181384 -0.113205 11 6 0 -0.862952 -1.542764 0.272713 12 6 0 -1.381222 0.814031 1.059963 13 6 0 -2.968625 -0.393987 -0.487101 14 6 0 -0.774571 -2.470489 -0.935691 15 6 0 0.493557 -1.360720 0.886903 16 6 0 -3.929622 -0.773404 0.442839 17 6 0 -3.407216 -0.212890 -1.795948 18 6 0 2.658499 -0.932427 1.061716 19 6 0 -5.260531 -0.969401 0.133594 20 6 0 -4.733929 -0.399037 -2.159553 21 6 0 -3.286720 2.421433 1.449949 22 6 0 2.399190 -1.179549 2.382588 23 6 0 -5.637089 -0.774506 -1.183091 24 6 0 3.955959 -0.572925 0.480366 25 6 0 -2.977237 3.597040 -0.246676 26 6 0 5.120936 -0.527759 1.253871 27 6 0 4.037549 -0.266584 -0.881966 28 6 0 6.333090 -0.184562 0.687825 29 6 0 5.244997 0.077230 -1.459732 30 6 0 6.401472 0.120412 -0.675833 31 6 0 7.651563 0.473533 -1.265736 32 1 0 -1.516164 -1.984543 1.025800 33 1 0 -0.338953 1.115955 1.145656 34 1 0 -1.705549 0.376905 1.999108 35 1 0 -0.101740 -2.047459 -1.677246 36 1 0 -1.756312 -2.606964 -1.386014 37 1 0 -0.393775 -3.444125 -0.632794 38 1 0 -1.027188 1.259522 -1.300498 39 1 0 -2.679517 0.075303 -2.539575 40 1 0 -5.971721 -1.259404 0.891290 41 1 0 -5.066861 -0.257677 -3.176752 42 1 0 -3.654087 1.967707 2.355128 43 1 0 3.073912 -1.158346 3.220851 44 1 0 -3.099299 4.356418 -1.000674 45 1 0 5.085759 -0.766896 2.307113 46 1 0 3.138018 -0.301562 -1.477888 47 1 0 7.227690 -0.153329 1.292462 48 1 0 5.299090 0.312950 -2.512671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433426 0.000000 3 F 8.724214 4.673598 0.000000 4 O 4.518473 4.240069 6.279806 0.000000 5 N 4.941159 3.369974 6.039895 2.975022 0.000000 6 N 2.557699 5.337620 8.666714 3.075695 4.859183 7 N 5.852149 4.488474 6.283807 2.841099 1.350211 8 N 7.008580 4.511767 5.880299 4.799387 2.183554 9 N 9.328421 12.824826 15.686773 9.475616 11.223609 10 C 3.786560 2.865861 5.650521 1.406457 2.456048 11 C 2.829566 3.119049 6.344928 2.384935 3.809210 12 C 3.543299 2.884015 6.361675 2.398260 1.445155 13 C 4.970111 2.361542 4.124113 2.411448 2.822511 14 C 3.954062 4.140517 6.358364 2.807431 4.993354 15 C 1.743236 4.157653 7.805797 2.977076 4.290846 16 C 5.210243 1.351953 3.580576 3.719872 3.282701 17 C 6.197038 3.606241 3.605027 2.741956 3.624343 18 C 2.533447 6.251923 9.921621 4.310578 5.665148 19 C 6.521044 2.334063 2.340048 4.850428 4.315322 20 C 7.351621 4.101257 2.350004 4.127310 4.583473 21 C 5.785879 3.399633 5.780858 4.212644 1.338844 22 C 1.710285 5.996623 10.106026 5.029066 5.791691 23 C 7.462402 3.583536 1.340257 4.976950 4.846856 24 C 3.971363 7.626332 11.066939 5.110510 6.666650 25 C 6.971946 4.997155 6.157559 4.057041 2.084010 26 C 4.692257 8.702096 12.365316 6.453692 7.744253 27 C 4.963194 8.061149 11.000595 4.867443 6.837409 28 C 6.063304 9.975266 13.459929 7.382177 8.796927 29 C 6.277350 9.419415 12.212201 6.038032 8.007137 30 C 6.748360 10.301840 13.394361 7.207011 8.918204 31 C 8.171126 11.690208 14.646904 8.435923 10.173236 32 H 2.788371 2.391903 6.061087 3.296030 4.032848 33 H 3.236639 3.872082 7.397211 2.524756 2.072514 34 H 3.184754 2.297559 6.429506 3.339602 2.055353 35 H 4.386932 4.974139 6.909980 2.510693 5.181552 36 H 4.820647 3.959638 5.425349 3.092924 5.111927 37 H 3.909460 4.667215 7.042208 3.831388 5.900315 38 H 5.131382 4.526916 6.302543 0.971617 2.522104 39 H 6.390547 4.478974 4.486515 2.329508 3.892088 40 H 6.939088 2.573554 2.603296 5.817702 4.983203 41 H 8.298960 5.180626 2.589107 4.749577 5.407959 42 H 5.648206 2.991231 5.848474 4.863949 2.123785 43 H 2.442464 6.800092 11.063083 6.058324 6.586996 44 H 7.925148 5.990412 6.566546 4.655567 3.121599 45 H 4.421185 8.664672 12.603348 6.928194 7.921591 46 H 4.892588 7.453055 10.082616 3.979394 6.236301 47 H 6.760153 10.823929 14.448680 8.405864 9.670237 48 H 7.097970 9.901945 12.328706 6.219873 8.365300 6 7 8 9 10 6 N 0.000000 7 N 5.204254 0.000000 8 N 7.028861 2.251474 0.000000 9 N 7.589674 10.928288 13.015670 0.000000 10 C 3.206314 2.955301 4.401961 10.344690 0.000000 11 C 2.479839 4.452474 5.824868 10.010364 1.553481 12 C 3.578677 2.420384 3.594063 10.433192 1.543458 13 C 4.636234 3.280936 4.147230 11.760795 1.526420 14 C 2.980762 5.377117 6.881305 10.012330 2.539416 15 C 1.295276 4.924651 6.456404 8.845459 2.526165 16 C 5.505437 4.074060 4.245692 12.877484 2.557936 17 C 5.434211 3.598191 4.517505 12.114014 2.540597 18 C 1.375815 6.065109 7.817166 6.845021 4.389917 19 C 6.826951 4.960160 4.705677 14.160297 3.846164 20 C 6.768999 4.565289 4.953382 13.457888 3.829750 21 C 6.083721 2.197316 1.321118 12.485006 3.520794 22 C 2.309369 6.452677 7.902996 7.752184 4.739266 23 C 7.345226 5.140299 5.021189 14.397717 4.310267 24 C 2.448552 6.839162 8.751604 5.378748 5.506125 25 C 6.509863 1.320299 1.352119 12.078711 4.057655 26 C 3.734603 7.966545 9.785654 4.820140 6.773434 27 C 2.820664 6.750728 8.845810 4.820469 5.595324 28 C 4.865380 8.866238 10.773856 3.501932 7.877977 29 C 4.202124 7.787383 9.924706 3.501710 6.886925 30 C 5.056141 8.789508 10.841476 2.586251 7.931269 31 C 6.448597 9.943052 12.020636 1.159574 9.251087 32 H 3.318618 4.916823 5.905591 10.905131 2.132806 33 H 3.018526 2.715309 4.196018 9.465866 2.150647 34 H 3.978309 3.295412 3.911179 11.034964 2.194117 35 H 2.728100 5.317585 7.084680 9.208039 2.809797 36 H 4.013431 5.452044 6.765692 10.960102 2.750839 37 H 3.219103 6.383889 7.831062 10.050973 3.485424 38 H 3.790425 2.022742 4.123669 9.717781 1.926987 39 H 5.191810 3.546969 4.890718 11.395412 2.708296 40 H 7.568832 5.763590 5.187844 15.011323 4.704377 41 H 7.498615 5.172440 5.592280 13.846240 4.699438 42 H 6.387245 3.221637 2.148650 13.042095 3.915851 43 H 3.348734 7.281977 8.627162 7.722345 5.747015 44 H 7.239869 2.096559 2.144287 12.326650 4.891221 45 H 4.094967 8.303476 9.956665 5.620073 7.044604 46 H 2.439096 6.067875 8.220702 5.636901 4.840007 47 H 5.828571 9.780550 11.619310 3.483845 8.844212 48 H 4.828670 7.987584 10.190042 3.483535 7.230810 11 12 13 14 15 11 C 0.000000 12 C 2.538276 0.000000 13 C 2.516121 2.524393 0.000000 14 C 1.526016 3.890852 3.054008 0.000000 15 C 1.500162 2.876506 3.848267 2.482254 0.000000 16 C 3.166278 3.065148 1.390058 3.838592 4.484043 17 C 3.538531 3.649034 1.392207 3.573180 4.871472 18 C 3.660008 4.401075 5.861167 4.259253 2.213813 19 C 4.436981 4.368962 2.443194 4.849791 5.816368 20 C 4.712588 4.803900 2.431752 4.633062 6.126363 21 C 4.793265 2.523243 3.432191 5.994420 5.377006 22 C 3.901931 4.473836 6.137235 4.769722 2.429266 23 C 5.049947 5.066275 2.783863 5.155739 6.497179 24 C 4.919921 5.544825 6.994132 5.289979 3.574091 25 C 5.581895 3.464060 3.998272 6.491640 6.157174 26 C 6.148156 6.641992 8.275861 6.582202 4.716050 27 C 5.193922 5.856782 7.018449 5.293069 4.109247 28 C 7.334852 7.787572 9.377964 7.640687 5.960128 29 C 6.552312 7.127308 8.284421 6.557491 5.490954 30 C 7.512507 8.004026 9.386104 7.633864 6.288033 31 C 8.884213 9.333596 10.683971 8.931737 7.696453 32 H 1.090410 2.802033 2.632181 2.152568 2.108892 33 H 2.846996 1.088497 3.443979 4.169454 2.625632 34 H 2.715794 1.085477 2.893245 4.193736 3.015362 35 H 2.153254 4.161432 3.517022 1.086995 2.720451 36 H 2.163790 4.222168 2.678622 1.088683 3.432373 37 H 2.157602 4.687470 3.994299 1.088448 2.727163 38 H 3.217883 2.428081 2.676730 3.756312 3.736717 39 H 3.718469 3.897174 2.125198 3.561224 4.885827 40 H 5.153877 5.039867 3.415772 5.640475 6.466073 41 H 5.587764 5.716839 3.414000 5.323781 6.974829 42 H 4.944724 2.859080 3.758420 6.230465 5.516980 43 H 4.933375 5.329908 7.130596 5.814583 3.485183 44 H 6.436078 4.443706 4.779872 7.212159 7.011221 45 H 6.334661 6.773224 8.533452 6.910968 4.843341 46 H 4.540149 5.301770 6.187188 4.506282 3.702327 47 H 8.272177 8.666211 10.353241 8.623809 6.853526 48 H 7.012332 7.592191 8.541534 6.864674 6.119757 16 17 18 19 20 16 C 0.000000 17 C 2.366274 0.000000 18 C 6.619036 6.743655 0.000000 19 C 1.380350 2.780327 7.973319 0.000000 20 C 2.749455 1.388173 8.081402 2.420981 0.000000 21 C 3.410949 4.182108 6.837012 4.138415 4.803953 22 C 6.631850 7.218652 1.368581 7.985828 8.492444 23 C 2.357773 2.379777 8.595398 1.383271 1.382083 24 C 7.888218 7.715412 1.466497 9.231530 9.083697 25 C 4.525843 4.135299 7.347753 5.119612 4.765889 26 C 9.090143 9.062556 2.502853 10.451073 10.430071 27 C 8.092452 7.500852 2.474474 9.379744 8.865020 28 C 10.282510 10.052040 3.768516 11.633365 11.429456 29 C 9.408346 8.663602 3.750610 10.677089 10.014766 30 C 10.429853 9.878063 4.258802 11.740749 11.245817 31 C 11.772761 11.092740 5.685459 13.067607 12.448320 32 H 2.762513 3.831070 4.305351 3.980807 4.797323 33 H 4.117830 4.453438 3.631478 5.440120 5.703982 34 H 2.948166 4.200712 4.651663 4.234451 5.202656 35 H 4.557484 3.782315 4.045261 5.572654 4.940353 36 H 3.380817 2.936856 5.318459 4.155764 3.786754 37 H 4.559819 4.568877 4.300741 5.513340 5.517290 38 H 3.949194 2.842183 4.895813 4.994588 4.150749 39 H 3.343331 1.079621 6.517609 3.859906 2.142434 40 H 2.146503 3.859162 8.638093 1.078886 3.402940 41 H 3.828933 2.159408 8.837481 3.391526 1.079593 42 H 3.353574 4.695464 7.066289 4.017771 5.210555 43 H 7.544204 8.250284 2.210310 8.889870 9.512500 44 H 5.393351 4.648209 8.085639 5.858484 5.160365 45 H 9.206121 9.448422 2.733132 10.574068 10.794105 46 H 7.339166 6.553558 2.660360 8.577792 7.902007 47 H 11.206782 11.074433 4.640878 12.568398 12.452192 48 H 9.751119 8.751569 4.615184 10.961420 10.064446 21 22 23 24 25 21 C 0.000000 22 C 6.794590 0.000000 23 C 4.761424 8.801130 0.000000 24 C 7.897004 2.531792 9.738290 0.000000 25 C 2.087192 7.657336 5.202125 8.123202 0.000000 26 C 8.912063 3.017736 11.033348 1.399114 9.211190 27 C 8.142983 3.764975 9.692640 1.398731 8.033580 28 C 9.995639 4.397475 12.129861 2.417564 10.092373 29 C 9.314061 4.943838 10.918872 2.418326 9.025835 30 C 10.182078 5.202124 12.082431 2.792498 10.011558 31 C 11.437451 6.605329 13.347385 4.219174 11.125024 32 H 4.767325 4.221242 4.829638 5.677526 5.908299 33 H 3.238240 3.781106 6.088279 4.662746 3.880067 34 H 2.642304 4.406641 5.187402 5.938134 4.126742 35 H 6.316205 4.846666 5.701288 4.826434 6.494258 36 H 5.972404 5.788615 4.296453 6.344346 6.424828 37 H 6.863798 4.692706 5.909486 5.329457 7.510085 38 H 3.744393 5.590550 5.040063 5.600098 3.221369 39 H 4.667904 7.183008 3.362953 7.319139 4.212916 40 H 4.590195 8.503087 2.156423 9.959867 5.817813 41 H 5.634971 9.354037 2.137044 9.740902 5.273587 42 H 1.077114 6.822619 4.896021 8.239075 3.143603 43 H 7.510562 1.076283 9.768499 2.937854 8.441199 44 H 3.128074 8.504514 5.727131 8.733188 1.077064 45 H 8.999921 2.719124 11.276571 2.156636 9.517231 46 H 7.567311 4.027406 8.792786 2.139492 7.356040 47 H 10.826219 5.055286 13.115516 3.397026 10.980653 48 H 9.688353 5.882221 11.070246 3.398094 9.187903 26 27 28 29 30 26 C 0.000000 27 C 2.409095 0.000000 28 C 1.381126 2.782172 0.000000 29 C 2.782992 1.382010 2.421670 0.000000 30 C 2.404923 2.404244 1.399017 1.397783 0.000000 31 C 3.708784 3.708928 2.447011 2.446681 1.426677 32 H 6.798921 6.118389 8.060083 7.492801 8.367518 33 H 5.702972 5.017612 6.813010 6.248799 7.052819 34 H 6.926377 6.457387 8.164216 7.769393 8.540778 35 H 6.178777 4.575773 7.104294 5.757536 6.927790 36 H 7.654320 6.268992 8.695243 7.498577 8.630897 37 H 6.517418 5.458524 7.590751 6.699218 7.673537 38 H 6.893374 5.306197 7.759672 6.384628 7.541404 39 H 8.694883 6.927014 9.576572 7.997749 9.270379 40 H 11.122671 10.213502 12.353342 11.538139 12.548134 41 H 11.112811 9.389164 12.037407 10.459193 11.743943 42 H 9.189187 8.638987 10.351612 9.865128 10.663653 43 H 2.908085 4.307777 4.241075 5.305480 5.281290 44 H 9.823972 8.504166 10.603843 9.388794 10.407397 45 H 1.080621 3.394007 2.125333 3.863551 3.378814 46 H 3.383140 1.079584 3.861669 2.140834 3.386958 47 H 2.140117 3.862378 1.080218 3.399824 2.152151 48 H 3.863337 2.141622 3.399978 1.080356 2.150882 31 32 33 34 35 31 C 0.000000 32 H 9.764245 0.000000 33 H 8.371132 3.318625 0.000000 34 H 9.910807 2.561178 1.772613 0.000000 35 H 8.163238 3.051395 4.246438 4.686718 0.000000 36 H 9.900102 2.502384 4.719998 4.512771 1.770725 37 H 8.970849 2.478119 4.894918 4.821611 1.768287 38 H 8.714339 4.021780 2.545181 3.482324 3.454638 39 H 10.416931 4.278814 4.487998 4.651798 3.448864 40 H 13.901428 4.516183 6.118423 4.701594 6.455625 41 H 12.881962 5.766364 6.551579 6.204082 5.486735 42 H 11.964988 4.685948 3.630209 2.540512 6.708262 43 H 6.614180 5.154575 4.596360 5.166517 5.904799 44 H 11.433638 6.842565 4.767268 5.174722 7.103010 45 H 4.570258 6.834459 5.858465 6.893840 6.665217 46 H 4.584524 5.546376 4.580575 6.000830 3.685639 47 H 2.667771 8.937530 7.673768 8.976818 8.131878 48 H 2.667351 8.015418 6.768730 8.332179 5.953019 36 37 38 39 40 36 H 0.000000 37 H 1.767678 0.000000 38 H 3.935562 4.792843 0.000000 39 H 3.062281 4.609425 2.380731 0.000000 40 H 4.977119 6.181369 5.966349 4.938713 0.000000 41 H 4.436849 6.201847 4.705441 2.493247 4.286163 42 H 6.206876 6.988937 4.556942 5.337518 4.234205 43 H 6.830282 5.665706 6.565645 8.234460 9.341335 44 H 7.102168 8.264603 3.738221 4.568630 6.585422 45 H 7.989930 6.770223 7.381691 9.192345 11.158629 46 H 5.410895 4.802442 4.451673 5.925616 9.461386 47 H 9.690555 8.521894 8.767132 10.624949 13.251747 48 H 7.718416 7.075186 6.510542 7.982191 11.878149 41 42 43 44 45 41 H 0.000000 42 H 6.127802 0.000000 43 H 10.392916 7.469113 0.000000 44 H 5.467768 4.156336 9.292062 0.000000 45 H 11.550228 9.157799 2.244032 10.207104 0.000000 46 H 8.379027 8.122456 4.776645 7.799271 4.282110 47 H 13.082077 11.137375 4.688563 11.499695 2.448234 48 H 10.402863 10.324392 6.323717 9.442918 4.943874 46 47 48 46 H 0.000000 47 H 4.941885 0.000000 48 H 2.473587 4.291381 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900901 0.0620265 0.0603177 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3733420974 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3335262125 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125083.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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1849. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 808 239. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1849. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3632 238. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55927188 A.U. after 3 cycles NFock= 3 Conv=0.86D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000782 -0.000003193 -0.000002033 2 9 0.000000424 -0.000003345 -0.000000744 3 9 0.000000136 0.000000025 -0.000000520 4 8 -0.000000223 0.000001349 0.000000633 5 7 -0.000000380 -0.000001697 0.000002791 6 7 0.000000392 0.000000177 -0.000001602 7 7 -0.000000831 -0.000000131 0.000004120 8 7 -0.000001044 -0.000002043 0.000005048 9 7 -0.000000290 0.000004812 0.000000322 10 6 -0.000000008 -0.000000270 0.000000076 11 6 0.000000401 -0.000000632 -0.000001946 12 6 -0.000000201 -0.000001785 0.000001346 13 6 0.000000089 -0.000000217 -0.000000139 14 6 0.000000592 0.000001035 -0.000003097 15 6 0.000000241 -0.000001123 -0.000001568 16 6 0.000000182 -0.000001714 -0.000000655 17 6 -0.000000134 0.000001415 0.000000161 18 6 0.000000405 -0.000000704 -0.000001082 19 6 0.000000246 -0.000001703 -0.000000713 20 6 -0.000000116 0.000001515 0.000000039 21 6 -0.000000619 -0.000002919 0.000003621 22 6 0.000000457 -0.000002481 -0.000001681 23 6 0.000000090 -0.000000056 -0.000000367 24 6 0.000000153 0.000000489 -0.000000974 25 6 -0.000001029 -0.000000695 0.000005163 26 6 0.000000322 -0.000000179 -0.000001011 27 6 -0.000000020 0.000002324 -0.000000637 28 6 0.000000130 0.000000966 -0.000000917 29 6 0.000000052 0.000003445 -0.000000165 30 6 0.000000029 0.000002755 -0.000000276 31 6 -0.000000712 0.000003764 0.000000275 32 1 0.000000640 -0.000001812 -0.000002368 33 1 -0.000000249 -0.000001638 0.000001650 34 1 0.000000054 -0.000003155 0.000000787 35 1 0.000000410 0.000002195 -0.000002586 36 1 0.000000601 0.000001339 -0.000003178 37 1 0.000000907 0.000000717 -0.000004413 38 1 -0.000000504 0.000001457 0.000001899 39 1 -0.000000281 0.000002618 0.000000467 40 1 0.000000420 -0.000002911 -0.000001021 41 1 -0.000000234 0.000002780 0.000000236 42 1 -0.000000416 -0.000004226 0.000003132 43 1 0.000000547 -0.000003421 -0.000001754 44 1 -0.000001374 0.000000453 0.000006211 45 1 0.000000379 -0.000001603 -0.000001327 46 1 -0.000000111 0.000002844 -0.000000572 47 1 0.000000069 0.000000349 -0.000000720 48 1 -0.000000369 0.000004831 0.000000088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006211 RMS 0.000001821 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 0.000000052 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= -2.14D-11 DEPred=-4.41D-11 R= 4.85D-01 Trust test= 4.85D-01 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00085 0.00169 0.00331 0.00414 0.00619 Eigenvalues --- 0.00832 0.00996 0.01283 0.01403 0.01608 Eigenvalues --- 0.01762 0.01865 0.01919 0.02115 0.02121 Eigenvalues --- 0.02180 0.02188 0.02199 0.02224 0.02230 Eigenvalues --- 0.02233 0.02243 0.02256 0.02265 0.02285 Eigenvalues --- 0.02298 0.02316 0.02320 0.02332 0.02472 Eigenvalues --- 0.02519 0.02539 0.02653 0.03246 0.03998 Eigenvalues --- 0.04646 0.04980 0.05048 0.05234 0.05583 Eigenvalues --- 0.05672 0.05752 0.06028 0.06388 0.06575 Eigenvalues --- 0.07661 0.08145 0.08555 0.09401 0.12752 Eigenvalues --- 0.14838 0.15510 0.15608 0.15982 0.15988 Eigenvalues --- 0.16001 0.16002 0.16003 0.16003 0.16018 Eigenvalues --- 0.16036 0.16060 0.16072 0.16535 0.17130 Eigenvalues --- 0.18042 0.19550 0.20386 0.21944 0.22219 Eigenvalues --- 0.22626 0.22882 0.23128 0.23939 0.24070 Eigenvalues --- 0.24375 0.24598 0.24744 0.24972 0.25073 Eigenvalues --- 0.25250 0.25811 0.26164 0.27181 0.27997 Eigenvalues --- 0.28565 0.29484 0.29959 0.30363 0.32063 Eigenvalues --- 0.33203 0.33494 0.34101 0.34625 0.34973 Eigenvalues --- 0.35009 0.35060 0.35312 0.35427 0.35894 Eigenvalues --- 0.35935 0.35951 0.35981 0.36027 0.36062 Eigenvalues --- 0.36152 0.36320 0.36457 0.36516 0.36839 Eigenvalues --- 0.37604 0.41864 0.42100 0.42419 0.42957 Eigenvalues --- 0.43526 0.44967 0.45532 0.46339 0.46702 Eigenvalues --- 0.46978 0.47390 0.48004 0.48120 0.48316 Eigenvalues --- 0.48597 0.49712 0.50194 0.51780 0.52465 Eigenvalues --- 0.53542 0.53804 0.55807 0.57419 0.61683 Eigenvalues --- 0.65734 0.66243 1.28807 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-4.34137327D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.56989 0.43011 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002054 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29424 -0.00000 0.00000 -0.00000 0.00000 3.29424 R2 3.23197 -0.00000 -0.00000 0.00000 -0.00000 3.23197 R3 2.55482 0.00000 0.00000 -0.00000 0.00000 2.55482 R4 2.53272 -0.00000 0.00000 -0.00000 0.00000 2.53272 R5 2.65782 -0.00000 0.00000 -0.00000 -0.00000 2.65782 R6 1.83609 0.00000 -0.00000 0.00000 0.00000 1.83609 R7 2.55153 -0.00000 0.00000 -0.00000 -0.00000 2.55153 R8 2.73095 -0.00000 0.00000 -0.00000 0.00000 2.73095 R9 2.53005 0.00000 0.00000 0.00000 0.00000 2.53005 R10 2.44772 0.00000 -0.00000 0.00000 0.00000 2.44772 R11 2.59991 0.00000 0.00000 0.00000 0.00000 2.59991 R12 2.49500 -0.00000 -0.00000 0.00000 -0.00000 2.49500 R13 2.49655 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0.00000 -0.00000 0.00000 -0.00000 3.13805 D97 3.13969 0.00000 0.00000 -0.00000 0.00000 3.13969 D98 -0.00092 0.00000 0.00000 -0.00000 0.00000 -0.00092 D99 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00201 D100 3.14057 0.00000 0.00000 -0.00000 0.00000 3.14057 D101 -3.13963 -0.00000 -0.00000 -0.00000 -0.00000 -3.13963 D102 0.00728 -0.00000 -0.00000 -0.00000 -0.00000 0.00728 D103 0.00227 -0.00000 -0.00000 -0.00000 -0.00000 0.00226 D104 -3.13401 -0.00000 -0.00000 -0.00000 -0.00000 -3.13401 D105 3.14047 0.00000 0.00000 0.00000 0.00000 3.14047 D106 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D107 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D108 -3.14141 -0.00000 0.00000 0.00000 0.00000 -3.14141 D109 -0.00169 -0.00000 0.00000 0.00000 0.00000 -0.00169 D110 -3.14041 -0.00000 -0.00000 -0.00000 -0.00000 -3.14041 D111 3.13466 -0.00000 0.00000 0.00000 0.00000 3.13467 D112 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00406 D113 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 D114 -3.14099 -0.00000 -0.00000 -0.00000 -0.00000 -3.14099 D115 3.13998 0.00000 0.00000 -0.00000 0.00000 3.13998 D116 -0.00103 0.00000 -0.00000 -0.00000 -0.00000 -0.00103 D117 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13898 0.00000 0.00000 0.00000 0.00000 3.13898 D120 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D121 0.00059 0.00000 -0.00000 -0.00000 -0.00000 0.00059 D122 3.14076 -0.00000 -0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00142 -0.00000 0.00000 -0.00000 0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000138 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.630408D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746894 -1.564115 2.599594 2 9 0 -3.557590 -0.955836 1.729727 3 9 0 -6.923193 -0.957235 -1.512993 4 8 0 -0.782843 0.323503 -1.210045 5 7 0 -2.190917 1.985912 0.815906 6 7 0 1.565315 -1.041171 0.233471 7 7 0 -1.983131 2.729355 -0.291879 8 7 0 -3.806852 3.454464 0.811477 9 7 0 8.667556 0.760170 -1.745546 10 6 0 -1.504058 -0.181379 -0.113202 11 6 0 -0.862951 -1.542760 0.272710 12 6 0 -1.381228 0.814030 1.059971 13 6 0 -2.968625 -0.393984 -0.487101 14 6 0 -0.774568 -2.470479 -0.935699 15 6 0 0.493559 -1.360716 0.886900 16 6 0 -3.929622 -0.773410 0.442836 17 6 0 -3.407216 -0.212879 -1.795947 18 6 0 2.658501 -0.932422 1.061713 19 6 0 -5.260530 -0.969409 0.133588 20 6 0 -4.733928 -0.399028 -2.159554 21 6 0 -3.286734 2.421423 1.449957 22 6 0 2.399190 -1.179539 2.382585 23 6 0 -5.637087 -0.774506 -1.183096 24 6 0 3.955963 -0.572925 0.480363 25 6 0 -2.977245 3.597042 -0.246659 26 6 0 5.120933 -0.527727 1.253876 27 6 0 4.037560 -0.266621 -0.881977 28 6 0 6.333088 -0.184537 0.687829 29 6 0 5.245010 0.077187 -1.459743 30 6 0 6.401479 0.120399 -0.675837 31 6 0 7.651571 0.473514 -1.265740 32 1 0 -1.516161 -1.984543 1.025795 33 1 0 -0.338960 1.115956 1.145667 34 1 0 -1.705555 0.376900 1.999113 35 1 0 -0.101739 -2.047445 -1.677253 36 1 0 -1.756309 -2.606955 -1.386021 37 1 0 -0.393769 -3.444116 -0.632806 38 1 0 -1.027190 1.259534 -1.300486 39 1 0 -2.679517 0.075321 -2.539572 40 1 0 -5.971720 -1.259419 0.891282 41 1 0 -5.066859 -0.257661 -3.176752 42 1 0 -3.654104 1.967690 2.355131 43 1 0 3.073912 -1.158336 3.220849 44 1 0 -3.099307 4.356423 -1.000653 45 1 0 5.085750 -0.766832 2.307125 46 1 0 3.138034 -0.301622 -1.477905 47 1 0 7.227683 -0.153278 1.292472 48 1 0 5.299109 0.312877 -2.512688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433424 0.000000 3 F 8.724214 4.673598 0.000000 4 O 4.518467 4.240069 6.279806 0.000000 5 N 4.941150 3.369977 6.039894 2.975021 0.000000 6 N 2.557699 5.337623 8.666715 3.075698 4.859192 7 N 5.852139 4.488479 6.283810 2.841099 1.350211 8 N 7.008573 4.511769 5.880291 4.799384 2.183554 9 N 9.328421 12.824835 15.686778 9.475626 11.223632 10 C 3.786556 2.865862 5.650521 1.406457 2.456047 11 C 2.829566 3.119048 6.344928 2.384935 3.809210 12 C 3.543291 2.884017 6.361674 2.398260 1.445155 13 C 4.970108 2.361543 4.124113 2.411448 2.822510 14 C 3.954066 4.140513 6.358362 2.807431 4.993354 15 C 1.743236 4.157654 7.805798 2.977074 4.290847 16 C 5.210242 1.351953 3.580576 3.719872 3.282702 17 C 6.197036 3.606242 3.605027 2.741956 3.624340 18 C 2.533447 6.251926 9.921622 4.310578 5.665152 19 C 6.521043 2.334063 2.340048 4.850428 4.315323 20 C 7.351620 4.101257 2.350004 4.127310 4.583470 21 C 5.785873 3.399634 5.780851 4.212641 1.338844 22 C 1.710285 5.996624 10.106027 5.029062 5.791688 23 C 7.462402 3.583536 1.340257 4.976951 4.846855 24 C 3.971363 7.626336 11.066941 5.110513 6.666661 25 C 6.971937 4.997159 6.157560 4.057040 2.084010 26 C 4.692257 8.702096 12.365315 6.453686 7.744246 27 C 4.963195 8.061161 11.000602 4.867460 6.837444 28 C 6.063303 9.975268 13.459928 7.382175 8.796927 29 C 6.277351 9.419428 12.212208 6.038049 8.007173 30 C 6.748360 10.301848 13.394365 7.207018 8.918223 31 C 8.171126 11.690216 14.646908 8.435932 10.173257 32 H 2.788372 2.391901 6.061089 3.296030 4.032848 33 H 3.236628 3.872084 7.397210 2.524756 2.072513 34 H 3.184748 2.297561 6.429506 3.339602 2.055353 35 H 4.386935 4.974136 6.909976 2.510693 5.181551 36 H 4.820650 3.959633 5.425347 3.092925 5.111927 37 H 3.909467 4.667211 7.042207 3.831388 5.900315 38 H 5.131373 4.526918 6.302545 0.971617 2.522103 39 H 6.390545 4.478974 4.486515 2.329508 3.892084 40 H 6.939088 2.573554 2.603296 5.817702 4.983205 41 H 8.298959 5.180626 2.589107 4.749577 5.407956 42 H 5.648202 2.991229 5.848462 4.863946 2.123785 43 H 2.442463 6.800093 11.063083 6.058318 6.586992 44 H 7.925138 5.990417 6.566549 4.655566 3.121599 45 H 4.421185 8.664666 12.603344 6.928182 7.921567 46 H 4.892590 7.453072 10.082626 3.979423 6.236354 47 H 6.760152 10.823928 14.448677 8.405858 9.670227 48 H 7.097971 9.901961 12.328716 6.219898 8.365350 6 7 8 9 10 6 N 0.000000 7 N 5.204261 0.000000 8 N 7.028869 2.251474 0.000000 9 N 7.589675 10.928311 13.015700 0.000000 10 C 3.206318 2.955302 4.401959 10.344699 0.000000 11 C 2.479840 4.452474 5.824866 10.010365 1.553481 12 C 3.578685 2.420383 3.594063 10.433211 1.543458 13 C 4.636236 3.280938 4.147225 11.760802 1.526420 14 C 2.980760 5.377118 6.881302 10.012325 2.539416 15 C 1.295276 4.924651 6.456405 8.845460 2.526165 16 C 5.505439 4.074063 4.245690 12.877491 2.557936 17 C 5.434213 3.598191 4.517496 12.114020 2.540597 18 C 1.375815 6.065111 7.817172 6.845021 4.389919 19 C 6.826953 4.960164 4.705674 14.160303 3.846164 20 C 6.769001 4.565289 4.953371 13.457894 3.829750 21 C 6.083730 2.197316 1.321118 12.485033 3.520792 22 C 2.309369 6.452670 7.902994 7.752184 4.739264 23 C 7.345228 5.140302 5.021182 14.397722 4.310267 24 C 2.448552 6.839170 8.751616 5.378748 5.506129 25 C 6.509870 1.320299 1.352119 12.078738 4.057654 26 C 3.734604 7.966534 9.785648 4.820140 6.773431 27 C 2.820664 6.750764 8.845849 4.820468 5.595339 28 C 4.865381 8.866234 10.773857 3.501932 7.877977 29 C 4.202125 7.787421 9.924749 3.501710 6.886940 30 C 5.056142 8.789525 10.841499 2.586251 7.931276 31 C 6.448598 9.943073 12.020663 1.159574 9.251096 32 H 3.318617 4.916824 5.905590 10.905131 2.132806 33 H 3.018537 2.715307 4.196019 9.465888 2.150648 34 H 3.978318 3.295412 3.911180 11.034981 2.194117 35 H 2.728098 5.317585 7.084676 9.208035 2.809796 36 H 4.013429 5.452045 6.765687 10.960098 2.750839 37 H 3.219098 6.383889 7.831059 10.050962 3.485424 38 H 3.790429 2.022742 4.123666 9.717795 1.926987 39 H 5.191812 3.546966 4.890707 11.395419 2.708296 40 H 7.568834 5.763595 5.187843 15.011330 4.704377 41 H 7.498616 5.172440 5.592268 13.846245 4.699438 42 H 6.387255 3.221637 2.148650 13.042123 3.915848 43 H 3.348734 7.281969 8.627160 7.722345 5.747012 44 H 7.239875 2.096559 2.144287 12.326677 4.891221 45 H 4.094969 8.303447 9.956639 5.620072 7.044594 46 H 2.439095 6.067933 8.220760 5.636900 4.840031 47 H 5.828572 9.780534 11.619300 3.483845 8.844208 48 H 4.828670 7.987639 10.190101 3.483535 7.230830 11 12 13 14 15 11 C 0.000000 12 C 2.538277 0.000000 13 C 2.516121 2.524393 0.000000 14 C 1.526016 3.890852 3.054007 0.000000 15 C 1.500162 2.876508 3.848268 2.482254 0.000000 16 C 3.166278 3.065148 1.390058 3.838589 4.484043 17 C 3.538533 3.649033 1.392207 3.573181 4.871472 18 C 3.660008 4.401080 5.861168 4.259252 2.213814 19 C 4.436980 4.368962 2.443194 4.849788 5.816368 20 C 4.712589 4.803899 2.431752 4.633062 6.126364 21 C 4.793264 2.523243 3.432186 5.994417 5.377008 22 C 3.901931 4.473833 6.137234 4.769724 2.429266 23 C 5.049947 5.066274 2.783863 5.155737 6.497180 24 C 4.919921 5.544834 6.994135 5.289977 3.574091 25 C 5.581895 3.464060 3.998272 6.491639 6.157174 26 C 6.148157 6.641988 8.275859 6.582207 4.716051 27 C 5.193923 5.856810 7.018460 5.293057 4.109247 28 C 7.334853 7.787573 9.377964 7.640690 5.960129 29 C 6.552313 7.127336 8.284433 6.557479 5.490955 30 C 7.512508 8.004041 9.386110 7.633860 6.288034 31 C 8.884214 9.333613 10.683979 8.931732 7.696453 32 H 1.090410 2.802033 2.632183 2.152568 2.108892 33 H 2.846997 1.088497 3.443979 4.169455 2.625633 34 H 2.715795 1.085477 2.893245 4.193736 3.015365 35 H 2.153254 4.161433 3.517020 1.086995 2.720451 36 H 2.163790 4.222168 2.678621 1.088683 3.432373 37 H 2.157602 4.687470 3.994298 1.088448 2.727162 38 H 3.217883 2.428080 2.676731 3.756313 3.736715 39 H 3.718471 3.897172 2.125198 3.561227 4.885828 40 H 5.153876 5.039868 3.415772 5.640471 6.466074 41 H 5.587765 5.716837 3.414000 5.323782 6.974829 42 H 4.944722 2.859080 3.758413 6.230460 5.516982 43 H 4.933375 5.329905 7.130594 5.814585 3.485183 44 H 6.436078 4.443705 4.779873 7.212158 7.011221 45 H 6.334663 6.773206 8.533445 6.910980 4.843342 46 H 4.540149 5.301813 6.187206 4.506260 3.702328 47 H 8.272178 8.666204 10.353238 8.623815 6.853527 48 H 7.012332 7.592229 8.541551 6.864657 6.119757 16 17 18 19 20 16 C 0.000000 17 C 2.366274 0.000000 18 C 6.619037 6.743655 0.000000 19 C 1.380350 2.780327 7.973321 0.000000 20 C 2.749455 1.388173 8.081403 2.420981 0.000000 21 C 3.410946 4.182100 6.837019 4.138411 4.803944 22 C 6.631850 7.218651 1.368581 7.985829 8.492443 23 C 2.357773 2.379777 8.595399 1.383271 1.382083 24 C 7.888222 7.715415 1.466497 9.231533 9.083699 25 C 4.525845 4.135295 7.347756 5.119615 4.765886 26 C 9.090142 9.062554 2.502853 10.451072 10.430069 27 C 8.092463 7.500862 2.474475 9.379753 8.865029 28 C 10.282510 10.052039 3.768516 11.633366 11.429455 29 C 9.408357 8.663613 3.750611 10.677099 10.014774 30 C 10.429859 9.878068 4.258802 11.740754 11.245821 31 C 11.772768 11.092746 5.685459 13.067613 12.448325 32 H 2.762513 3.831072 4.305351 3.980808 4.797325 33 H 4.117831 4.453437 3.631484 5.440121 5.703982 34 H 2.948166 4.200711 4.651670 4.234451 5.202654 35 H 4.557481 3.782314 4.045261 5.572651 4.940351 36 H 3.380813 2.936858 5.318459 4.155760 3.786754 37 H 4.559817 4.568879 4.300739 5.513338 5.517291 38 H 3.949196 2.842184 4.895812 4.994590 4.150751 39 H 3.343331 1.079621 6.517609 3.859906 2.142434 40 H 2.146503 3.859162 8.638095 1.078886 3.402940 41 H 3.828933 2.159408 8.837482 3.391526 1.079593 42 H 3.353567 4.695454 7.066298 4.017762 5.210542 43 H 7.544203 8.250282 2.210310 8.889870 9.512499 44 H 5.393355 4.648207 8.085641 5.858488 5.160363 45 H 9.206115 9.448415 2.733132 10.574064 10.794099 46 H 7.339182 6.553574 2.660361 8.577805 7.902020 47 H 11.206780 11.074429 4.640877 12.568396 12.452189 48 H 9.751134 8.751585 4.615184 10.961433 10.064459 21 22 23 24 25 21 C 0.000000 22 C 6.794590 0.000000 23 C 4.761417 8.801130 0.000000 24 C 7.897017 2.531792 9.738292 0.000000 25 C 2.087192 7.657331 5.202125 8.123211 0.000000 26 C 8.912059 3.017735 11.033346 1.399114 9.211179 27 C 8.143020 3.764975 9.692648 1.398731 8.033618 28 C 9.995641 4.397475 12.129861 2.417564 10.092369 29 C 9.314099 4.943839 10.918881 2.418326 9.025876 30 C 10.182100 5.202125 12.082435 2.792498 10.011579 31 C 11.437476 6.605329 13.347390 4.219174 11.125048 32 H 4.767324 4.221242 4.829640 5.677526 5.908300 33 H 3.238241 3.781102 6.088279 4.662757 3.880066 34 H 2.642304 4.406641 5.187401 5.938144 4.126743 35 H 6.316202 4.846668 5.701285 4.826433 6.494257 36 H 5.972399 5.788616 4.296451 6.344345 6.424828 37 H 6.863796 4.692709 5.909486 5.329451 7.510084 38 H 3.744391 5.590543 5.040065 5.600101 3.221368 39 H 4.667895 7.183005 3.362953 7.319140 4.212910 40 H 4.590192 8.503088 2.156423 9.959870 5.817818 41 H 5.634960 9.354036 2.137044 9.740903 5.273582 42 H 1.077114 6.822622 4.896010 8.239089 3.143603 43 H 7.510562 1.076283 9.768498 2.937854 8.441192 44 H 3.128074 8.504508 5.727133 8.733196 1.077064 45 H 8.999900 2.719123 11.276566 2.156636 9.517200 46 H 7.567364 4.027408 8.792798 2.139492 7.356099 47 H 10.826211 5.055285 13.115513 3.397026 10.980637 48 H 9.688406 5.882222 11.070258 3.398094 9.187963 26 27 28 29 30 26 C 0.000000 27 C 2.409095 0.000000 28 C 1.381126 2.782172 0.000000 29 C 2.782992 1.382010 2.421669 0.000000 30 C 2.404923 2.404244 1.399017 1.397783 0.000000 31 C 3.708784 3.708928 2.447011 2.446681 1.426677 32 H 6.798922 6.118387 8.060084 7.492801 8.367518 33 H 5.702967 5.017647 6.813011 6.248834 7.052838 34 H 6.926375 6.457412 8.164219 7.769419 8.540793 35 H 6.178783 4.575762 7.104297 5.757525 6.927786 36 H 7.654325 6.268982 8.695246 7.498567 8.630893 37 H 6.517425 5.458502 7.590754 6.699196 7.673527 38 H 6.893365 5.306222 7.759667 6.384653 7.541414 39 H 8.694879 6.927025 9.576570 7.997759 9.270384 40 H 11.122671 10.213510 12.353343 11.538148 12.548140 41 H 11.112808 9.389171 12.037406 10.459201 11.743947 42 H 9.189186 8.639022 10.351618 9.865166 10.663676 43 H 2.908083 4.307778 4.241074 5.305481 5.281290 44 H 9.823959 8.504205 10.603838 9.388836 10.407417 45 H 1.080621 3.394007 2.125332 3.863551 3.378813 46 H 3.383140 1.079584 3.861669 2.140834 3.386958 47 H 2.140117 3.862378 1.080218 3.399823 2.152151 48 H 3.863336 2.141622 3.399977 1.080356 2.150882 31 32 33 34 35 31 C 0.000000 32 H 9.764245 0.000000 33 H 8.371153 3.318625 0.000000 34 H 9.910823 2.561178 1.772613 0.000000 35 H 8.163234 3.051395 4.246441 4.686719 0.000000 36 H 9.900099 2.502384 4.719999 4.512771 1.770725 37 H 8.970838 2.478119 4.894919 4.821612 1.768287 38 H 8.714351 4.021780 2.545180 3.482324 3.454638 39 H 10.416937 4.278817 4.487997 4.651796 3.448865 40 H 13.901434 4.516183 6.118424 4.701595 6.455620 41 H 12.881966 5.766367 6.551578 6.204080 5.486734 42 H 11.965014 4.685946 3.630211 2.540513 6.708258 43 H 6.614180 5.154575 4.596354 5.166516 5.904801 44 H 11.433662 6.842566 4.767267 5.174722 7.103008 45 H 4.570258 6.834461 5.858443 6.893825 6.665229 46 H 4.584524 5.546375 4.580628 6.000867 3.685616 47 H 2.667771 8.937531 7.673760 8.976814 8.131886 48 H 2.667351 8.015417 6.768775 8.332213 5.953002 36 37 38 39 40 36 H 0.000000 37 H 1.767678 0.000000 38 H 3.935564 4.792843 0.000000 39 H 3.062286 4.609428 2.380731 0.000000 40 H 4.977113 6.181366 5.966352 4.938713 0.000000 41 H 4.436851 6.201849 4.705442 2.493247 4.286163 42 H 6.206869 6.988934 4.556940 5.337508 4.234198 43 H 6.830284 5.665709 6.565638 8.234458 9.341336 44 H 7.102168 8.264603 3.738221 4.568625 6.585428 45 H 7.989941 6.770242 7.381670 9.192337 11.158625 46 H 5.410877 4.802405 4.451716 5.925633 9.461398 47 H 9.690561 8.521904 8.767120 10.624944 13.251746 48 H 7.718401 7.075155 6.510580 7.982207 11.878161 41 42 43 44 45 41 H 0.000000 42 H 6.127789 0.000000 43 H 10.392914 7.469116 0.000000 44 H 5.467764 4.156336 9.292054 0.000000 45 H 11.550223 9.157782 2.244028 10.207071 0.000000 46 H 8.379039 8.122505 4.776647 7.799332 4.282110 47 H 13.082073 11.137372 4.688560 11.499676 2.448233 48 H 10.402874 10.324442 6.323719 9.442982 4.943874 46 47 48 46 H 0.000000 47 H 4.941885 0.000000 48 H 2.473586 4.291380 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900906 0.0620263 0.0603177 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3730787517 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3332628633 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125083.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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 751. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 808 239. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 238. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3632 238. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55927188 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 0.000000516 -0.000003234 -0.000002006 2 9 0.000000396 -0.000003308 -0.000000902 3 9 0.000000120 0.000000027 -0.000000515 4 8 -0.000000192 0.000001371 0.000000620 5 7 -0.000000613 -0.000001821 0.000002988 6 7 0.000000228 0.000000172 -0.000001261 7 7 -0.000000582 0.000000069 0.000004035 8 7 -0.000000621 -0.000001978 0.000005254 9 7 -0.000000407 0.000004805 0.000000375 10 6 0.000000077 -0.000000268 -0.000000029 11 6 0.000000495 -0.000000652 -0.000001768 12 6 -0.000000162 -0.000001817 0.000001347 13 6 0.000000007 -0.000000214 -0.000000126 14 6 0.000000599 0.000001009 -0.000003110 15 6 0.000000569 -0.000001048 -0.000001797 16 6 0.000000254 -0.000001761 -0.000000399 17 6 -0.000000160 0.000001403 0.000000094 18 6 0.000000244 -0.000000667 -0.000001571 19 6 0.000000305 -0.000001682 -0.000000642 20 6 -0.000000079 0.000001514 0.000000014 21 6 -0.000000744 -0.000002882 0.000003580 22 6 0.000000578 -0.000002500 -0.000001636 23 6 0.000000036 -0.000000037 -0.000000496 24 6 0.000000214 0.000000496 -0.000000975 25 6 -0.000001492 -0.000000821 0.000004987 26 6 0.000000218 -0.000000229 -0.000001011 27 6 -0.000000019 0.000002340 -0.000000605 28 6 0.000000071 0.000000851 -0.000000566 29 6 -0.000000302 0.000003440 -0.000000258 30 6 -0.000000165 0.000002725 -0.000000293 31 6 -0.000000175 0.000003903 0.000000036 32 1 0.000000611 -0.000001799 -0.000002385 33 1 -0.000000237 -0.000001630 0.000001654 34 1 0.000000025 -0.000003162 0.000000790 35 1 0.000000408 0.000002198 -0.000002586 36 1 0.000000587 0.000001335 -0.000003187 37 1 0.000000897 0.000000733 -0.000004418 38 1 -0.000000522 0.000001398 0.000001908 39 1 -0.000000268 0.000002604 0.000000479 40 1 0.000000396 -0.000002903 -0.000001003 41 1 -0.000000233 0.000002765 0.000000246 42 1 -0.000000362 -0.000004185 0.000003052 43 1 0.000000640 -0.000003429 -0.000001634 44 1 -0.000001333 0.000000412 0.000006233 45 1 0.000000401 -0.000001630 -0.000001358 46 1 -0.000000047 0.000002875 -0.000000524 47 1 0.000000157 0.000000333 -0.000000713 48 1 -0.000000334 0.000004880 0.000000080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006233 RMS 0.000001822 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 0.000000043 Search for a local minimum. Step number 41 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 41 DE= -3.23D-11 DEPred=-1.63D-11 R= 1.98D+00 Trust test= 1.98D+00 RLast= 5.96D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 ITU= 0 Eigenvalues --- 0.00090 0.00244 0.00291 0.00383 0.00634 Eigenvalues --- 0.00812 0.00986 0.01214 0.01407 0.01608 Eigenvalues --- 0.01747 0.01868 0.01920 0.02114 0.02121 Eigenvalues --- 0.02180 0.02182 0.02193 0.02224 0.02229 Eigenvalues --- 0.02235 0.02242 0.02256 0.02267 0.02284 Eigenvalues --- 0.02298 0.02316 0.02320 0.02333 0.02477 Eigenvalues --- 0.02514 0.02538 0.02657 0.03254 0.03948 Eigenvalues --- 0.04594 0.04972 0.05038 0.05217 0.05570 Eigenvalues --- 0.05667 0.05750 0.06029 0.06361 0.06546 Eigenvalues --- 0.07635 0.08163 0.08592 0.09366 0.12721 Eigenvalues --- 0.14292 0.15473 0.15603 0.15981 0.15987 Eigenvalues --- 0.16001 0.16002 0.16003 0.16005 0.16018 Eigenvalues --- 0.16037 0.16064 0.16069 0.16541 0.17138 Eigenvalues --- 0.17844 0.19582 0.20117 0.21908 0.22188 Eigenvalues --- 0.22324 0.22868 0.23109 0.23802 0.24065 Eigenvalues --- 0.24385 0.24614 0.24733 0.24970 0.25078 Eigenvalues --- 0.25270 0.25834 0.26107 0.26808 0.27698 Eigenvalues --- 0.28520 0.29484 0.29658 0.30360 0.31802 Eigenvalues --- 0.33265 0.33470 0.34082 0.34621 0.34973 Eigenvalues --- 0.35005 0.35061 0.35285 0.35404 0.35855 Eigenvalues --- 0.35934 0.35946 0.35978 0.36019 0.36062 Eigenvalues --- 0.36151 0.36313 0.36443 0.36492 0.36884 Eigenvalues --- 0.37647 0.41768 0.42170 0.42365 0.42957 Eigenvalues --- 0.43525 0.44713 0.45390 0.46359 0.46613 Eigenvalues --- 0.46996 0.47381 0.47977 0.48133 0.48314 Eigenvalues --- 0.48546 0.49831 0.50150 0.51686 0.52358 Eigenvalues --- 0.53549 0.53836 0.55827 0.57391 0.61079 Eigenvalues --- 0.65720 0.66258 1.28682 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-4.51929510D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.55184 0.44816 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000906 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29424 -0.00000 -0.00000 0.00000 0.00000 3.29424 R2 3.23197 0.00000 0.00000 -0.00000 0.00000 3.23197 R3 2.55482 -0.00000 -0.00000 0.00000 -0.00000 2.55482 R4 2.53272 -0.00000 -0.00000 -0.00000 -0.00000 2.53272 R5 2.65782 -0.00000 0.00000 -0.00000 -0.00000 2.65782 R6 1.83609 -0.00000 -0.00000 -0.00000 -0.00000 1.83609 R7 2.55153 0.00000 0.00000 0.00000 0.00000 2.55153 R8 2.73095 0.00000 -0.00000 0.00000 0.00000 2.73095 R9 2.53005 0.00000 -0.00000 0.00000 0.00000 2.53005 R10 2.44772 -0.00000 -0.00000 0.00000 -0.00000 2.44772 R11 2.59991 -0.00000 -0.00000 0.00000 -0.00000 2.59991 R12 2.49500 0.00000 0.00000 -0.00000 -0.00000 2.49500 R13 2.49655 -0.00000 -0.00000 -0.00000 -0.00000 2.49655 R14 2.55514 -0.00000 -0.00000 -0.00000 -0.00000 2.55514 R15 2.19128 -0.00000 -0.00000 0.00000 0.00000 2.19128 R16 2.93565 -0.00000 -0.00000 0.00000 0.00000 2.93565 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88452 0.00000 0.00000 -0.00000 0.00000 2.88452 R19 2.88375 0.00000 0.00000 -0.00000 0.00000 2.88375 R20 2.83490 -0.00000 -0.00000 -0.00000 -0.00000 2.83490 R21 2.06058 0.00000 0.00000 -0.00000 -0.00000 2.06058 R22 2.05696 0.00000 0.00000 0.00000 0.00000 2.05696 R23 2.05125 0.00000 0.00000 0.00000 0.00000 2.05125 R24 2.62683 0.00000 -0.00000 0.00000 0.00000 2.62683 R25 2.63089 0.00000 -0.00000 0.00000 0.00000 2.63089 R26 2.05412 -0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.05731 0.00000 0.00000 -0.00000 0.00000 2.05731 R28 2.05687 -0.00000 -0.00000 0.00000 -0.00000 2.05687 R29 2.60848 0.00000 -0.00000 0.00000 0.00000 2.60848 R30 2.62327 -0.00000 0.00000 -0.00000 -0.00000 2.62327 R31 2.04019 -0.00000 -0.00000 0.00000 -0.00000 2.04019 R32 2.58624 0.00000 0.00000 -0.00000 0.00000 2.58624 R33 2.77128 -0.00000 -0.00000 -0.00000 -0.00000 2.77128 R34 2.61400 0.00000 0.00000 0.00000 0.00000 2.61400 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 -0.00000 -0.00000 0.00000 0.00000 2.03545 R39 2.03388 0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64394 0.00000 -0.00000 0.00000 -0.00000 2.64394 R41 2.64322 -0.00000 0.00000 0.00000 0.00000 2.64322 R42 2.03536 -0.00000 -0.00000 -0.00000 -0.00000 2.03536 R43 2.60995 -0.00000 0.00000 0.00000 0.00000 2.60995 R44 2.04208 -0.00000 -0.00000 -0.00000 -0.00000 2.04208 R45 2.61162 -0.00000 -0.00000 -0.00000 -0.00000 2.61162 R46 2.04012 -0.00000 0.00000 0.00000 0.00000 2.04012 R47 2.64376 0.00000 0.00000 -0.00000 -0.00000 2.64376 R48 2.04132 0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64143 0.00000 0.00000 -0.00000 0.00000 2.64143 R50 2.04158 0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69603 0.00000 0.00000 -0.00000 -0.00000 2.69603 A1 1.56030 -0.00000 -0.00000 -0.00000 -0.00000 1.56030 A2 1.86446 -0.00000 -0.00000 0.00000 -0.00000 1.86446 A3 2.09305 -0.00000 0.00000 -0.00000 -0.00000 2.09305 A4 1.91283 -0.00000 0.00000 -0.00000 -0.00000 1.91283 A5 2.26839 0.00000 0.00000 -0.00000 0.00000 2.26839 A6 1.95332 0.00000 -0.00000 0.00000 0.00000 1.95332 A7 1.79044 -0.00000 -0.00000 -0.00000 -0.00000 1.79044 A8 1.79170 0.00000 0.00000 -0.00000 -0.00000 1.79170 A9 1.87202 -0.00000 0.00000 -0.00000 -0.00000 1.87202 A10 1.89700 -0.00000 0.00000 0.00000 0.00000 1.89700 A11 1.92941 0.00000 -0.00000 0.00000 0.00000 1.92941 A12 1.92145 0.00000 -0.00000 0.00000 0.00000 1.92145 A13 1.91215 -0.00000 -0.00000 -0.00000 -0.00000 1.91215 A14 1.93090 -0.00000 0.00000 -0.00000 -0.00000 1.93090 A15 1.93901 -0.00000 0.00000 -0.00000 -0.00000 1.93901 A16 1.94823 0.00000 0.00000 -0.00000 -0.00000 1.94823 A17 1.85396 0.00000 -0.00000 0.00000 0.00000 1.85396 A18 1.92368 0.00000 -0.00000 -0.00000 -0.00000 1.92368 A19 1.91271 0.00000 -0.00000 0.00000 0.00000 1.91271 A20 1.88398 -0.00000 0.00000 0.00000 0.00000 1.88398 A21 1.92838 0.00000 0.00000 -0.00000 0.00000 1.92838 A22 1.90165 -0.00000 0.00000 -0.00000 0.00000 1.90165 A23 1.88102 -0.00000 -0.00000 0.00000 -0.00000 1.88102 A24 1.89118 -0.00000 -0.00000 0.00000 0.00000 1.89118 A25 1.95426 0.00000 -0.00000 0.00000 -0.00000 1.95426 A26 1.90677 0.00000 0.00000 -0.00000 0.00000 1.90677 A27 2.13823 -0.00000 -0.00000 -0.00000 -0.00000 2.13823 A28 2.11114 0.00000 -0.00000 0.00000 0.00000 2.11114 A29 2.03381 0.00000 0.00000 0.00000 0.00000 2.03381 A30 1.91715 0.00000 -0.00000 0.00000 0.00000 1.91715 A31 1.93000 -0.00000 0.00000 0.00000 0.00000 1.93000 A32 1.92166 -0.00000 0.00000 -0.00000 -0.00000 1.92166 A33 1.90157 0.00000 -0.00000 0.00000 0.00000 1.90157 A34 1.89802 0.00000 0.00000 -0.00000 -0.00000 1.89802 A35 1.89490 0.00000 -0.00000 -0.00000 -0.00000 1.89490 A36 1.98687 0.00000 0.00000 -0.00000 0.00000 1.98687 A37 2.11705 -0.00000 0.00000 0.00000 0.00000 2.11705 A38 2.17925 0.00000 -0.00000 -0.00000 -0.00000 2.17925 A39 2.07531 -0.00000 -0.00000 -0.00000 -0.00000 2.07531 A40 2.04814 0.00000 0.00000 0.00000 0.00000 2.04814 A41 2.15970 -0.00000 -0.00000 -0.00000 -0.00000 2.15970 A42 2.12927 0.00000 0.00000 -0.00000 -0.00000 2.12927 A43 2.06000 -0.00000 -0.00000 0.00000 -0.00000 2.06000 A44 2.09390 0.00000 0.00000 0.00000 0.00000 2.09390 A45 2.00005 0.00000 0.00000 -0.00000 0.00000 2.00005 A46 2.07569 0.00000 -0.00000 0.00000 -0.00000 2.07569 A47 2.20744 -0.00000 0.00000 -0.00000 0.00000 2.20744 A48 2.04397 0.00000 0.00000 -0.00000 0.00000 2.04397 A49 2.11345 0.00000 0.00000 0.00000 0.00000 2.11345 A50 2.12576 -0.00000 -0.00000 -0.00000 -0.00000 2.12576 A51 2.06680 -0.00000 -0.00000 0.00000 0.00000 2.06680 A52 2.12230 0.00000 0.00000 -0.00000 -0.00000 2.12230 A53 2.09408 0.00000 -0.00000 0.00000 0.00000 2.09408 A54 1.92593 0.00000 -0.00000 0.00000 0.00000 1.92593 A55 2.14137 -0.00000 0.00000 -0.00000 -0.00000 2.14137 A56 2.21587 0.00000 0.00000 0.00000 0.00000 2.21587 A57 1.92422 -0.00000 -0.00000 0.00000 -0.00000 1.92422 A58 2.10744 0.00000 0.00000 -0.00000 0.00000 2.10744 A59 2.25153 0.00000 -0.00000 -0.00000 -0.00000 2.25153 A60 2.06725 -0.00000 -0.00000 -0.00000 -0.00000 2.06725 A61 2.08313 0.00000 0.00000 0.00000 0.00000 2.08313 A62 2.13281 -0.00000 -0.00000 -0.00000 -0.00000 2.13281 A63 2.12401 -0.00000 0.00000 0.00000 0.00000 2.12401 A64 2.08450 0.00000 -0.00000 -0.00000 -0.00000 2.08450 A65 2.07468 0.00000 0.00000 -0.00000 0.00000 2.07468 A66 2.00367 0.00000 -0.00000 0.00000 0.00000 2.00367 A67 2.12316 -0.00000 -0.00000 -0.00000 -0.00000 2.12316 A68 2.15634 0.00000 0.00000 -0.00000 -0.00000 2.15634 A69 2.10856 -0.00000 -0.00000 -0.00000 -0.00000 2.10856 A70 2.09971 0.00000 -0.00000 -0.00000 -0.00000 2.09971 A71 2.07490 -0.00000 0.00000 0.00000 0.00000 2.07490 A72 2.10904 0.00000 -0.00000 0.00000 -0.00000 2.10904 A73 2.07365 -0.00000 -0.00000 -0.00000 -0.00000 2.07365 A74 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A75 2.09042 -0.00000 -0.00000 0.00000 -0.00000 2.09042 A76 2.09974 0.00000 0.00000 -0.00000 0.00000 2.09974 A77 2.09302 0.00000 -0.00000 0.00000 0.00000 2.09302 A78 2.08988 -0.00000 -0.00000 -0.00000 -0.00000 2.08988 A79 2.10073 0.00000 0.00000 -0.00000 0.00000 2.10073 A80 2.09257 -0.00000 -0.00000 0.00000 -0.00000 2.09257 A81 2.09378 -0.00000 0.00000 0.00000 0.00000 2.09378 A82 2.09418 0.00000 -0.00000 -0.00000 -0.00000 2.09418 A83 2.09522 0.00000 -0.00000 -0.00000 -0.00000 2.09522 A84 3.14185 0.00000 -0.00000 -0.00000 -0.00000 3.14185 A85 3.14202 -0.00000 -0.00000 0.00000 0.00000 3.14202 D1 0.00567 -0.00000 -0.00000 -0.00000 -0.00000 0.00567 D2 -3.13056 -0.00000 -0.00000 -0.00000 -0.00000 -3.13056 D3 -0.00498 0.00000 0.00000 0.00000 0.00000 -0.00498 D4 3.13799 0.00000 -0.00000 0.00000 -0.00000 3.13799 D5 -2.88983 -0.00000 -0.00000 0.00000 0.00000 -2.88983 D6 -0.81286 0.00000 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3.13998 -0.00000 -0.00000 0.00000 0.00000 3.13998 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00024 -0.00000 -0.00000 -0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 -0.00000 0.00000 0.00000 -3.13993 D119 3.13898 -0.00000 -0.00000 -0.00000 -0.00000 3.13898 D120 -0.00120 -0.00000 -0.00000 0.00000 -0.00000 -0.00120 D121 0.00059 -0.00000 0.00000 -0.00000 0.00000 0.00059 D122 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00142 -0.00000 -0.00000 -0.00000 -0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000058 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-7.953911D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746895 -1.564111 2.599598 2 9 0 -3.557591 -0.955835 1.729728 3 9 0 -6.923191 -0.957238 -1.512995 4 8 0 -0.782842 0.323501 -1.210043 5 7 0 -2.190917 1.985914 0.815904 6 7 0 1.565314 -1.041170 0.233473 7 7 0 -1.983128 2.729356 -0.291881 8 7 0 -3.806851 3.454466 0.811470 9 7 0 8.667553 0.760172 -1.745550 10 6 0 -1.504058 -0.181379 -0.113200 11 6 0 -0.862951 -1.542759 0.272714 12 6 0 -1.381229 0.814031 1.059972 13 6 0 -2.968625 -0.393985 -0.487100 14 6 0 -0.774568 -2.470480 -0.935693 15 6 0 0.493558 -1.360714 0.886903 16 6 0 -3.929622 -0.773410 0.442836 17 6 0 -3.407214 -0.212881 -1.795948 18 6 0 2.658501 -0.932422 1.061715 19 6 0 -5.260530 -0.969410 0.133587 20 6 0 -4.733925 -0.399031 -2.159555 21 6 0 -3.286736 2.421425 1.449952 22 6 0 2.399191 -1.179538 2.382587 23 6 0 -5.637086 -0.774508 -1.183097 24 6 0 3.955962 -0.572925 0.480363 25 6 0 -2.977245 3.597041 -0.246666 26 6 0 5.120936 -0.527744 1.253872 27 6 0 4.037555 -0.266604 -0.881973 28 6 0 6.333091 -0.184552 0.687824 29 6 0 5.245004 0.077204 -1.459740 30 6 0 6.401477 0.120401 -0.675838 31 6 0 7.651568 0.473516 -1.265743 32 1 0 -1.516161 -1.984542 1.025800 33 1 0 -0.338961 1.115957 1.145669 34 1 0 -1.705558 0.376902 1.999114 35 1 0 -0.101739 -2.047448 -1.677248 36 1 0 -1.756309 -2.606957 -1.386016 37 1 0 -0.393770 -3.444117 -0.632799 38 1 0 -1.027188 1.259532 -1.300486 39 1 0 -2.679515 0.075318 -2.539571 40 1 0 -5.971721 -1.259419 0.891281 41 1 0 -5.066856 -0.257665 -3.176754 42 1 0 -3.654107 1.967694 2.355126 43 1 0 3.073913 -1.158334 3.220851 44 1 0 -3.099304 4.356421 -1.000661 45 1 0 5.085757 -0.766862 2.307118 46 1 0 3.138027 -0.301593 -1.477897 47 1 0 7.227689 -0.153307 1.292463 48 1 0 5.299100 0.312907 -2.512682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433427 0.000000 3 F 8.724215 4.673598 0.000000 4 O 4.518466 4.240069 6.279806 0.000000 5 N 4.941152 3.369978 6.039895 2.975021 0.000000 6 N 2.557699 5.337623 8.666713 3.075696 4.859191 7 N 5.852139 4.488481 6.283814 2.841099 1.350211 8 N 7.008575 4.511771 5.880293 4.799384 2.183554 9 N 9.328421 12.824835 15.686774 9.475622 11.223630 10 C 3.786556 2.865861 5.650521 1.406457 2.456047 11 C 2.829566 3.119047 6.344928 2.384935 3.809210 12 C 3.543292 2.884017 6.361674 2.398260 1.445155 13 C 4.970109 2.361542 4.124113 2.411448 2.822510 14 C 3.954065 4.140512 6.358361 2.807431 4.993354 15 C 1.743236 4.157655 7.805798 2.977073 4.290847 16 C 5.210243 1.351953 3.580576 3.719872 3.282703 17 C 6.197037 3.606242 3.605027 2.741956 3.624341 18 C 2.533447 6.251927 9.921622 4.310576 5.665153 19 C 6.521045 2.334063 2.340048 4.850429 4.315324 20 C 7.351621 4.101257 2.350004 4.127310 4.583471 21 C 5.785876 3.399635 5.780850 4.212640 1.338844 22 C 1.710285 5.996626 10.106028 5.029061 5.791690 23 C 7.462403 3.583536 1.340257 4.976951 4.846856 24 C 3.971363 7.626337 11.066940 5.110510 6.666661 25 C 6.971938 4.997160 6.157559 4.057038 2.084010 26 C 4.692257 8.702099 12.365315 6.453688 7.744255 27 C 4.963195 8.061158 11.000597 4.867451 6.837433 28 C 6.063304 9.975271 13.459928 7.382176 8.796934 29 C 6.277351 9.419424 12.212202 6.038041 8.007163 30 C 6.748360 10.301848 13.394361 7.207015 8.918221 31 C 8.171126 11.690215 14.646904 8.435928 10.173255 32 H 2.788373 2.391901 6.061089 3.296030 4.032849 33 H 3.236628 3.872083 7.397211 2.524757 2.072513 34 H 3.184751 2.297560 6.429505 3.339602 2.055353 35 H 4.386935 4.974135 6.909974 2.510693 5.181551 36 H 4.820650 3.959631 5.425345 3.092926 5.111927 37 H 3.909466 4.667210 7.042205 3.831388 5.900315 38 H 5.131373 4.526918 6.302546 0.971617 2.522102 39 H 6.390545 4.478974 4.486515 2.329508 3.892084 40 H 6.939090 2.573554 2.603296 5.817703 4.983206 41 H 8.298960 5.180626 2.589107 4.749578 5.407956 42 H 5.648206 2.991230 5.848461 4.863945 2.123785 43 H 2.442463 6.800096 11.063084 6.058318 6.586995 44 H 7.925138 5.990418 6.566549 4.655564 3.121599 45 H 4.421185 8.664673 12.603346 6.928186 7.921583 46 H 4.892589 7.453066 10.082619 3.979409 6.236334 47 H 6.760153 10.823933 14.448679 8.405860 9.670239 48 H 7.097970 9.901956 12.328708 6.219887 8.365333 6 7 8 9 10 6 N 0.000000 7 N 5.204258 0.000000 8 N 7.028868 2.251474 0.000000 9 N 7.589675 10.928305 13.015696 0.000000 10 C 3.206317 2.955303 4.401959 10.344697 0.000000 11 C 2.479839 4.452475 5.824866 10.010364 1.553481 12 C 3.578685 2.420383 3.594063 10.433210 1.543458 13 C 4.636235 3.280940 4.147226 11.760800 1.526420 14 C 2.980759 5.377119 6.881301 10.012324 2.539416 15 C 1.295276 4.924650 6.456406 8.845460 2.526165 16 C 5.505438 4.074066 4.245692 12.877489 2.557936 17 C 5.434211 3.598193 4.517496 12.114016 2.540598 18 C 1.375815 6.065110 7.817172 6.845021 4.389919 19 C 6.826952 4.960167 4.705676 14.160301 3.846164 20 C 6.768999 4.565292 4.953372 13.457889 3.829750 21 C 6.083730 2.197316 1.321118 12.485032 3.520791 22 C 2.309369 6.452671 7.902997 7.752184 4.739265 23 C 7.345226 5.140305 5.021183 14.397719 4.310267 24 C 2.448552 6.839168 8.751616 5.378747 5.506128 25 C 6.509868 1.320299 1.352119 12.078733 4.057653 26 C 3.734604 7.966541 9.785658 4.820140 6.773433 27 C 2.820664 6.750749 8.845837 4.820468 5.595333 28 C 4.865380 8.866238 10.773865 3.501932 7.877979 29 C 4.202125 7.787406 9.924736 3.501710 6.886935 30 C 5.056141 8.789521 10.841496 2.586250 7.931274 31 C 6.448597 9.943068 12.020659 1.159574 9.251094 32 H 3.318618 4.916825 5.905591 10.905130 2.132806 33 H 3.018537 2.715307 4.196019 9.465887 2.150648 34 H 3.978319 3.295412 3.911180 11.034983 2.194117 35 H 2.728098 5.317586 7.084675 9.208033 2.809796 36 H 4.013429 5.452046 6.765686 10.960097 2.750839 37 H 3.219098 6.383890 7.831059 10.050962 3.485424 38 H 3.790426 2.022742 4.123665 9.717791 1.926987 39 H 5.191810 3.546968 4.890706 11.395413 2.708296 40 H 7.568833 5.763598 5.187845 15.011328 4.704377 41 H 7.498614 5.172443 5.592268 13.846239 4.699438 42 H 6.387256 3.221637 2.148650 13.042123 3.915847 43 H 3.348734 7.281970 8.627164 7.722344 5.747013 44 H 7.239872 2.096559 2.144286 12.326671 4.891220 45 H 4.094968 8.303461 9.956659 5.620072 7.044600 46 H 2.439096 6.067908 8.220737 5.636900 4.840021 47 H 5.828572 9.780544 11.619314 3.483845 8.844212 48 H 4.828670 7.987617 10.190080 3.483535 7.230822 11 12 13 14 15 11 C 0.000000 12 C 2.538277 0.000000 13 C 2.516121 2.524393 0.000000 14 C 1.526016 3.890852 3.054006 0.000000 15 C 1.500162 2.876508 3.848268 2.482254 0.000000 16 C 3.166277 3.065148 1.390058 3.838588 4.484044 17 C 3.538533 3.649033 1.392207 3.573181 4.871472 18 C 3.660008 4.401082 5.861168 4.259252 2.213813 19 C 4.436980 4.368962 2.443194 4.849786 5.816368 20 C 4.712589 4.803899 2.431752 4.633061 6.126364 21 C 4.793264 2.523243 3.432185 5.994416 5.377009 22 C 3.901931 4.473836 6.137235 4.769724 2.429266 23 C 5.049947 5.066274 2.783863 5.155736 6.497179 24 C 4.919921 5.544836 6.994134 5.289976 3.574091 25 C 5.581894 3.464060 3.998270 6.491637 6.157174 26 C 6.148157 6.641996 8.275861 6.582202 4.716050 27 C 5.193923 5.856803 7.018455 5.293060 4.109247 28 C 7.334852 7.787579 9.377965 7.640687 5.960128 29 C 6.552312 7.127329 8.284428 6.557482 5.490955 30 C 7.512507 8.004041 9.386108 7.633859 6.288033 31 C 8.884213 9.333612 10.683976 8.931731 7.696453 32 H 1.090410 2.802032 2.632183 2.152568 2.108892 33 H 2.846997 1.088497 3.443979 4.169455 2.625633 34 H 2.715796 1.085477 2.893245 4.193736 3.015367 35 H 2.153254 4.161433 3.517019 1.086995 2.720451 36 H 2.163790 4.222168 2.678620 1.088683 3.432373 37 H 2.157602 4.687470 3.994298 1.088448 2.727162 38 H 3.217883 2.428080 2.676731 3.756313 3.736714 39 H 3.718471 3.897172 2.125198 3.561227 4.885827 40 H 5.153876 5.039868 3.415772 5.640470 6.466074 41 H 5.587765 5.716837 3.414000 5.323781 6.974829 42 H 4.944722 2.859080 3.758412 6.230460 5.516984 43 H 4.933375 5.329908 7.130596 5.814584 3.485183 44 H 6.436077 4.443705 4.779872 7.212157 7.011219 45 H 6.334662 6.773219 8.533449 6.910973 4.843341 46 H 4.540149 5.301799 6.187197 4.506268 3.702328 47 H 8.272177 8.666214 10.353240 8.623810 6.853527 48 H 7.012332 7.592218 8.541543 6.864662 6.119757 16 17 18 19 20 16 C 0.000000 17 C 2.366274 0.000000 18 C 6.619038 6.743654 0.000000 19 C 1.380350 2.780327 7.973321 0.000000 20 C 2.749455 1.388173 8.081402 2.420981 0.000000 21 C 3.410946 4.182098 6.837021 4.138411 4.803943 22 C 6.631851 7.218651 1.368581 7.985830 8.492444 23 C 2.357773 2.379777 8.595399 1.383271 1.382083 24 C 7.888222 7.715413 1.466497 9.231532 9.083697 25 C 4.525845 4.135293 7.347756 5.119615 4.765885 26 C 9.090145 9.062554 2.502853 10.451074 10.430069 27 C 8.092458 7.500855 2.474474 9.379749 8.865023 28 C 10.282512 10.052038 3.768516 11.633367 11.429454 29 C 9.408353 8.663606 3.750610 10.677094 10.014768 30 C 10.429858 9.878064 4.258802 11.740752 11.245818 31 C 11.772767 11.092742 5.685459 13.067610 12.448321 32 H 2.762513 3.831073 4.305352 3.980808 4.797326 33 H 4.117831 4.453437 3.631485 5.440121 5.703982 34 H 2.948165 4.200711 4.651673 4.234451 5.202654 35 H 4.557479 3.782313 4.045259 5.572649 4.940349 36 H 3.380811 2.936857 5.318458 4.155757 3.786753 37 H 4.559816 4.568878 4.300738 5.513336 5.517290 38 H 3.949196 2.842184 4.895810 4.994591 4.150751 39 H 3.343331 1.079621 6.517608 3.859906 2.142434 40 H 2.146503 3.859162 8.638096 1.078886 3.402940 41 H 3.828933 2.159408 8.837480 3.391526 1.079593 42 H 3.353567 4.695452 7.066301 4.017761 5.210541 43 H 7.544206 8.250282 2.210310 8.889873 9.512500 44 H 5.393355 4.648205 8.085640 5.858489 5.160362 45 H 9.206120 9.448418 2.733132 10.574068 10.794101 46 H 7.339175 6.553564 2.660361 8.577798 7.902011 47 H 11.206783 11.074430 4.640877 12.568398 12.452190 48 H 9.751127 8.751575 4.615184 10.961427 10.064450 21 22 23 24 25 21 C 0.000000 22 C 6.794594 0.000000 23 C 4.761416 8.801131 0.000000 24 C 7.897019 2.531792 9.738291 0.000000 25 C 2.087192 7.657333 5.202124 8.123210 0.000000 26 C 8.912070 3.017736 11.033347 1.399114 9.211188 27 C 8.143010 3.764975 9.692643 1.398731 8.033604 28 C 9.995650 4.397475 12.129861 2.417564 10.092377 29 C 9.314089 4.943838 10.918875 2.418326 9.025861 30 C 10.182100 5.202124 12.082432 2.792498 10.011575 31 C 11.437475 6.605329 13.347386 4.219174 11.125043 32 H 4.767324 4.221242 4.829640 5.677526 5.908299 33 H 3.238242 3.781103 6.088279 4.662759 3.880066 34 H 2.642304 4.406646 5.187401 5.938147 4.126742 35 H 6.316202 4.846667 5.701283 4.826432 6.494255 36 H 5.972398 5.788616 4.296449 6.344344 6.424826 37 H 6.863795 4.692707 5.909484 5.329451 7.510083 38 H 3.744390 5.590543 5.040066 5.600099 3.221366 39 H 4.667893 7.183005 3.362953 7.319138 4.212907 40 H 4.590193 8.503090 2.156423 9.959870 5.817818 41 H 5.634958 9.354036 2.137044 9.740901 5.273580 42 H 1.077114 6.822628 4.896008 8.239092 3.143602 43 H 7.510567 1.076283 9.768500 2.937854 8.441195 44 H 3.128074 8.504509 5.727133 8.733194 1.077063 45 H 8.999919 2.719123 11.276569 2.156636 9.517219 46 H 7.567344 4.027407 8.792790 2.139492 7.356074 47 H 10.826226 5.055286 13.115515 3.397025 10.980651 48 H 9.688389 5.882222 11.070250 3.398094 9.187940 26 27 28 29 30 26 C 0.000000 27 C 2.409095 0.000000 28 C 1.381126 2.782172 0.000000 29 C 2.782992 1.382010 2.421669 0.000000 30 C 2.404923 2.404244 1.399017 1.397783 0.000000 31 C 3.708784 3.708928 2.447010 2.446681 1.426677 32 H 6.798922 6.118388 8.060084 7.492801 8.367517 33 H 5.702976 5.017639 6.813019 6.248826 7.052838 34 H 6.926384 6.457408 8.164226 7.769415 8.540795 35 H 6.178778 4.575765 7.104293 5.757527 6.927785 36 H 7.654321 6.268985 8.695243 7.498569 8.630892 37 H 6.517418 5.458509 7.590749 6.699202 7.673527 38 H 6.893369 5.306211 7.759669 6.384642 7.541410 39 H 8.694879 6.927018 9.576569 7.997752 9.270380 40 H 11.122673 10.213506 12.353345 11.538144 12.548139 41 H 11.112808 9.389165 12.037404 10.459194 11.743942 42 H 9.189198 8.639014 10.351627 9.865158 10.663677 43 H 2.908084 4.307777 4.241074 5.305480 5.281290 44 H 9.823968 8.504188 10.603844 9.388820 10.407412 45 H 1.080621 3.394007 2.125333 3.863551 3.378813 46 H 3.383140 1.079584 3.861669 2.140834 3.386958 47 H 2.140117 3.862378 1.080218 3.399823 2.152151 48 H 3.863337 2.141622 3.399978 1.080356 2.150882 31 32 33 34 35 31 C 0.000000 32 H 9.764245 0.000000 33 H 8.371152 3.318624 0.000000 34 H 9.910824 2.561178 1.772613 0.000000 35 H 8.163233 3.051395 4.246441 4.686720 0.000000 36 H 9.900097 2.502384 4.719999 4.512770 1.770725 37 H 8.970838 2.478119 4.894919 4.821612 1.768287 38 H 8.714347 4.021780 2.545181 3.482324 3.454638 39 H 10.416932 4.278818 4.487997 4.651796 3.448864 40 H 13.901432 4.516183 6.118424 4.701594 6.455619 41 H 12.881961 5.766367 6.551578 6.204080 5.486732 42 H 11.965014 4.685946 3.630212 2.540513 6.708258 43 H 6.614180 5.154576 4.596356 5.166521 5.904800 44 H 11.433656 6.842565 4.767267 5.174722 7.103007 45 H 4.570258 6.834460 5.858458 6.893840 6.665222 46 H 4.584524 5.546375 4.580611 6.000856 3.685625 47 H 2.667770 8.937530 7.673771 8.976825 8.131880 48 H 2.667351 8.015417 6.768763 8.332205 5.953007 36 37 38 39 40 36 H 0.000000 37 H 1.767678 0.000000 38 H 3.935565 4.792843 0.000000 39 H 3.062286 4.609429 2.380731 0.000000 40 H 4.977111 6.181364 5.966352 4.938713 0.000000 41 H 4.436850 6.201848 4.705442 2.493247 4.286163 42 H 6.206868 6.988934 4.556939 5.337507 4.234198 43 H 6.830283 5.665708 6.565637 8.234458 9.341339 44 H 7.102166 8.264601 3.738219 4.568623 6.585429 45 H 7.989934 6.770230 7.381678 9.192340 11.158630 46 H 5.410884 4.802419 4.451697 5.925622 9.461392 47 H 9.690556 8.521896 8.767126 10.624944 13.251749 48 H 7.718405 7.075165 6.510564 7.982197 11.878155 41 42 43 44 45 41 H 0.000000 42 H 6.127787 0.000000 43 H 10.392915 7.469123 0.000000 44 H 5.467763 4.156336 9.292056 0.000000 45 H 11.550224 9.157802 2.244030 10.207089 0.000000 46 H 8.379030 8.122488 4.776646 7.799305 4.282110 47 H 13.082073 11.137387 4.688562 11.499690 2.448234 48 H 10.402865 10.324427 6.323718 9.442955 4.943874 46 47 48 46 H 0.000000 47 H 4.941885 0.000000 48 H 2.473586 4.291380 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900904 0.0620264 0.0603177 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3731533091 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3333374196 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125083.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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 374. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2410 680. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 374. Iteration 1 A^-1*A deviation from orthogonality is 3.14D-15 for 1457 486. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55927188 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 0.000000663 -0.000003336 -0.000002048 2 9 0.000000374 -0.000003320 -0.000000850 3 9 0.000000111 0.000000025 -0.000000522 4 8 -0.000000238 0.000001390 0.000000621 5 7 -0.000000484 -0.000001688 0.000003002 6 7 0.000000359 0.000000107 -0.000001406 7 7 -0.000001077 -0.000000460 0.000003724 8 7 -0.000001165 -0.000002425 0.000004819 9 7 -0.000000470 0.000004804 0.000000393 10 6 0.000000024 -0.000000293 0.000000015 11 6 0.000000410 -0.000000585 -0.000001840 12 6 -0.000000171 -0.000001773 0.000001360 13 6 0.000000017 -0.000000202 -0.000000145 14 6 0.000000601 0.000000984 -0.000003095 15 6 0.000000430 -0.000001000 -0.000001676 16 6 0.000000232 -0.000001732 -0.000000505 17 6 -0.000000120 0.000001405 0.000000162 18 6 0.000000300 -0.000000686 -0.000001334 19 6 0.000000290 -0.000001684 -0.000000676 20 6 -0.000000107 0.000001508 0.000000024 21 6 -0.000000443 -0.000002802 0.000003792 22 6 0.000000534 -0.000002436 -0.000001650 23 6 0.000000084 -0.000000038 -0.000000428 24 6 0.000000204 0.000000489 -0.000000971 25 6 -0.000000789 -0.000000150 0.000005484 26 6 0.000000201 -0.000000219 -0.000001029 27 6 -0.000000056 0.000002317 -0.000000578 28 6 0.000000046 0.000000860 -0.000000514 29 6 -0.000000312 0.000003423 -0.000000293 30 6 -0.000000203 0.000002722 -0.000000266 31 6 0.000000007 0.000003918 -0.000000029 32 1 0.000000637 -0.000001808 -0.000002376 33 1 -0.000000248 -0.000001622 0.000001650 34 1 0.000000047 -0.000003168 0.000000772 35 1 0.000000414 0.000002207 -0.000002590 36 1 0.000000598 0.000001338 -0.000003177 37 1 0.000000903 0.000000725 -0.000004419 38 1 -0.000000509 0.000001431 0.000001903 39 1 -0.000000271 0.000002604 0.000000474 40 1 0.000000408 -0.000002903 -0.000001012 41 1 -0.000000240 0.000002769 0.000000238 42 1 -0.000000381 -0.000004186 0.000003074 43 1 0.000000585 -0.000003405 -0.000001699 44 1 -0.000001375 0.000000428 0.000006189 45 1 0.000000401 -0.000001606 -0.000001359 46 1 -0.000000058 0.000002850 -0.000000547 47 1 0.000000160 0.000000361 -0.000000714 48 1 -0.000000324 0.000004859 0.000000052 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006189 RMS 0.000001821 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 0.000000039 Search for a local minimum. Step number 42 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 42 DE= -9.09D-12 DEPred=-7.95D-12 R= 1.14D+00 Trust test= 1.14D+00 RLast= 3.18D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 ITU= 1 0 Eigenvalues --- 0.00090 0.00220 0.00311 0.00397 0.00615 Eigenvalues --- 0.00817 0.00993 0.01271 0.01408 0.01608 Eigenvalues --- 0.01739 0.01867 0.01926 0.02114 0.02122 Eigenvalues --- 0.02180 0.02187 0.02200 0.02222 0.02230 Eigenvalues --- 0.02234 0.02242 0.02256 0.02266 0.02284 Eigenvalues --- 0.02298 0.02316 0.02320 0.02333 0.02488 Eigenvalues --- 0.02529 0.02540 0.02748 0.03251 0.04010 Eigenvalues --- 0.04629 0.04970 0.05037 0.05217 0.05580 Eigenvalues --- 0.05672 0.05751 0.06029 0.06381 0.06528 Eigenvalues --- 0.07608 0.08045 0.08517 0.09387 0.12655 Eigenvalues --- 0.14756 0.15445 0.15598 0.15984 0.15989 Eigenvalues --- 0.16001 0.16002 0.16003 0.16005 0.16016 Eigenvalues --- 0.16033 0.16050 0.16073 0.16504 0.17130 Eigenvalues --- 0.18004 0.19462 0.20397 0.21901 0.22187 Eigenvalues --- 0.22596 0.22848 0.23093 0.23905 0.24059 Eigenvalues --- 0.24369 0.24613 0.24733 0.24966 0.25073 Eigenvalues --- 0.25267 0.25799 0.26220 0.27146 0.27979 Eigenvalues --- 0.28601 0.29501 0.29957 0.30263 0.32068 Eigenvalues --- 0.33150 0.33501 0.34093 0.34628 0.34968 Eigenvalues --- 0.35007 0.35054 0.35281 0.35421 0.35888 Eigenvalues --- 0.35932 0.35948 0.35980 0.36022 0.36058 Eigenvalues --- 0.36149 0.36296 0.36454 0.36507 0.36784 Eigenvalues --- 0.37576 0.41697 0.42005 0.42355 0.42959 Eigenvalues --- 0.43531 0.44936 0.45449 0.46360 0.46682 Eigenvalues --- 0.46973 0.47385 0.47995 0.48131 0.48316 Eigenvalues --- 0.48556 0.49584 0.50094 0.51783 0.52450 Eigenvalues --- 0.53550 0.53807 0.55813 0.57440 0.61748 Eigenvalues --- 0.65721 0.66232 1.28773 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-3.46271852D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.79534 0.20466 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001432 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29424 -0.00000 -0.00000 -0.00000 -0.00000 3.29424 R2 3.23197 -0.00000 -0.00000 0.00000 0.00000 3.23197 R3 2.55482 -0.00000 0.00000 -0.00000 -0.00000 2.55482 R4 2.53272 -0.00000 0.00000 -0.00000 -0.00000 2.53272 R5 2.65782 0.00000 0.00000 -0.00000 -0.00000 2.65782 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55153 0.00000 -0.00000 -0.00000 -0.00000 2.55153 R8 2.73095 -0.00000 -0.00000 -0.00000 -0.00000 2.73095 R9 2.53005 -0.00000 -0.00000 -0.00000 -0.00000 2.53005 R10 2.44772 0.00000 0.00000 0.00000 0.00000 2.44772 R11 2.59991 -0.00000 0.00000 -0.00000 -0.00000 2.59991 R12 2.49500 0.00000 0.00000 0.00000 0.00000 2.49500 R13 2.49655 0.00000 0.00000 0.00000 0.00000 2.49655 R14 2.55514 -0.00000 0.00000 -0.00000 -0.00000 2.55513 R15 2.19128 -0.00000 -0.00000 -0.00000 -0.00000 2.19128 R16 2.93565 0.00000 -0.00000 -0.00000 -0.00000 2.93565 R17 2.91671 0.00000 -0.00000 0.00000 0.00000 2.91671 R18 2.88452 0.00000 -0.00000 0.00000 0.00000 2.88452 R19 2.88375 0.00000 -0.00000 0.00000 0.00000 2.88375 R20 2.83490 0.00000 0.00000 0.00000 0.00000 2.83490 R21 2.06058 -0.00000 0.00000 0.00000 0.00000 2.06058 R22 2.05696 -0.00000 -0.00000 0.00000 0.00000 2.05696 R23 2.05125 -0.00000 -0.00000 0.00000 0.00000 2.05125 R24 2.62683 0.00000 -0.00000 0.00000 0.00000 2.62683 R25 2.63089 -0.00000 -0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05731 -0.00000 -0.00000 0.00000 0.00000 2.05731 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 -0.00000 -0.00000 -0.00000 2.60848 R30 2.62327 -0.00000 0.00000 0.00000 0.00000 2.62327 R31 2.04019 0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 -0.00000 -0.00103 D117 0.00024 0.00000 0.00000 -0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D119 3.13898 0.00000 0.00000 0.00000 0.00000 3.13898 D120 -0.00120 0.00000 0.00000 -0.00000 0.00000 -0.00120 D121 0.00059 0.00000 -0.00000 0.00000 0.00000 0.00059 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000061 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-5.756170D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746892 -1.564137 2.599590 2 9 0 -3.557586 -0.955821 1.729732 3 9 0 -6.923199 -0.957225 -1.512978 4 8 0 -0.782843 0.323489 -1.210055 5 7 0 -2.190904 1.985912 0.815895 6 7 0 1.565311 -1.041175 0.233470 7 7 0 -1.983123 2.729348 -0.291895 8 7 0 -3.806829 3.454473 0.811473 9 7 0 8.667546 0.760204 -1.745534 10 6 0 -1.504057 -0.181386 -0.113208 11 6 0 -0.862954 -1.542767 0.272707 12 6 0 -1.381218 0.814027 1.059961 13 6 0 -2.968626 -0.393986 -0.487101 14 6 0 -0.774573 -2.470490 -0.935699 15 6 0 0.493556 -1.360726 0.886897 16 6 0 -3.929621 -0.773401 0.442841 17 6 0 -3.407220 -0.212889 -1.795948 18 6 0 2.658497 -0.932431 1.061713 19 6 0 -5.260532 -0.969397 0.133598 20 6 0 -4.733933 -0.399034 -2.159549 21 6 0 -3.286712 2.421432 1.449954 22 6 0 2.399187 -1.179558 2.382584 23 6 0 -5.637092 -0.774501 -1.183086 24 6 0 3.955958 -0.572926 0.480365 25 6 0 -2.977232 3.597041 -0.246671 26 6 0 5.120929 -0.527736 1.253877 27 6 0 4.037553 -0.266606 -0.881971 28 6 0 6.333083 -0.184537 0.687833 29 6 0 5.245001 0.077211 -1.459735 30 6 0 6.401472 0.120416 -0.675829 31 6 0 7.651562 0.473540 -1.265730 32 1 0 -1.516166 -1.984547 1.025793 33 1 0 -0.338948 1.115950 1.145651 34 1 0 -1.705543 0.376902 1.999106 35 1 0 -0.101741 -2.047460 -1.677253 36 1 0 -1.756314 -2.606962 -1.386023 37 1 0 -0.393779 -3.444128 -0.632804 38 1 0 -1.027188 1.259520 -1.300500 39 1 0 -2.679521 0.075303 -2.539576 40 1 0 -5.971721 -1.259397 0.891296 41 1 0 -5.066867 -0.257673 -3.176748 42 1 0 -3.654077 1.967706 2.355134 43 1 0 3.073909 -1.158358 3.220847 44 1 0 -3.099295 4.356419 -1.000668 45 1 0 5.085748 -0.766854 2.307123 46 1 0 3.138026 -0.301601 -1.477898 47 1 0 7.227679 -0.153284 1.292475 48 1 0 5.299099 0.312914 -2.512677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433422 0.000000 3 F 8.724210 4.673598 0.000000 4 O 4.518475 4.240069 6.279806 0.000000 5 N 4.941159 3.369972 6.039895 2.975022 0.000000 6 N 2.557699 5.337618 8.666714 3.075696 4.859180 7 N 5.852151 4.488472 6.283806 2.841099 1.350211 8 N 7.008579 4.511764 5.880299 4.799388 2.183554 9 N 9.328421 12.824823 15.686778 9.475617 11.223601 10 C 3.786561 2.865861 5.650521 1.406457 2.456048 11 C 2.829566 3.119050 6.344928 2.384935 3.809210 12 C 3.543300 2.884014 6.361675 2.398260 1.445155 13 C 4.970109 2.361542 4.124113 2.411448 2.822511 14 C 3.954061 4.140520 6.358366 2.807429 4.993355 15 C 1.743236 4.157652 7.805797 2.977077 4.290845 16 C 5.210240 1.351952 3.580576 3.719872 3.282700 17 C 6.197037 3.606241 3.605027 2.741956 3.624344 18 C 2.533447 6.251919 9.921620 4.310579 5.665142 19 C 6.521040 2.334063 2.340048 4.850428 4.315321 20 C 7.351620 4.101258 2.350004 4.127310 4.583474 21 C 5.785878 3.399631 5.780859 4.212644 1.338844 22 C 1.710285 5.996618 10.106024 5.029068 5.791687 23 C 7.462399 3.583536 1.340257 4.976951 4.846856 24 C 3.971363 7.626328 11.066940 5.110511 6.666644 25 C 6.971947 4.997153 6.157559 4.057042 2.084010 26 C 4.692257 8.702087 12.365313 6.453687 7.744233 27 C 4.963195 8.061151 11.000601 4.867450 6.837416 28 C 6.063303 9.975258 13.459927 7.382174 8.796909 29 C 6.277351 9.419416 12.212207 6.038038 8.007141 30 C 6.748360 10.301837 13.394364 7.207012 8.918196 31 C 8.171126 11.690204 14.646907 8.435924 10.173228 32 H 2.788371 2.391904 6.061085 3.296030 4.032849 33 H 3.236642 3.872082 7.397211 2.524756 2.072514 34 H 3.184752 2.297559 6.429507 3.339602 2.055353 35 H 4.386931 4.974142 6.909985 2.510692 5.181552 36 H 4.820647 3.959644 5.425353 3.092920 5.111928 37 H 3.909459 4.667218 7.042209 3.831387 5.900315 38 H 5.131384 4.526915 6.302543 0.971617 2.522104 39 H 6.390547 4.478974 4.486515 2.329508 3.892090 40 H 6.939084 2.573554 2.603296 5.817702 4.983201 41 H 8.298959 5.180626 2.589107 4.749577 5.407960 42 H 5.648203 2.991229 5.848476 4.863949 2.123785 43 H 2.442463 6.800087 11.063079 6.058326 6.586993 44 H 7.925149 5.990410 6.566546 4.655568 3.121599 45 H 4.421185 8.664659 12.603342 6.928186 7.921562 46 H 4.892590 7.453061 10.082625 3.979409 6.236321 47 H 6.760153 10.823919 14.448676 8.405858 9.670212 48 H 7.097971 9.901949 12.328715 6.219884 8.365312 6 7 8 9 10 6 N 0.000000 7 N 5.204252 0.000000 8 N 7.028857 2.251474 0.000000 9 N 7.589675 10.928282 13.015661 0.000000 10 C 3.206313 2.955301 4.401962 10.344689 0.000000 11 C 2.479840 4.452473 5.824868 10.010365 1.553481 12 C 3.578672 2.420384 3.594063 10.433185 1.543458 13 C 4.636234 3.280935 4.147230 11.760796 1.526420 14 C 2.980764 5.377117 6.881306 10.012334 2.539416 15 C 1.295276 4.924651 6.456403 8.845460 2.526165 16 C 5.505436 4.074058 4.245691 12.877483 2.557936 17 C 5.434212 3.598191 4.517507 12.114018 2.540597 18 C 1.375815 6.065106 7.817160 6.845021 4.389916 19 C 6.826951 4.960157 4.705676 14.160297 3.846164 20 C 6.769000 4.565288 4.953383 13.457893 3.829750 21 C 6.083717 2.197316 1.321118 12.484996 3.520795 22 C 2.309369 6.452675 7.902991 7.752184 4.739265 23 C 7.345227 5.140298 5.021189 14.397720 4.310267 24 C 2.448552 6.839158 8.751596 5.378748 5.506123 25 C 6.509860 1.320299 1.352119 12.078704 4.057655 26 C 3.734604 7.966528 9.785631 4.820140 6.773427 27 C 2.820664 6.750738 8.845819 4.820469 5.595328 28 C 4.865380 8.866221 10.773834 3.501932 7.877972 29 C 4.202124 7.787391 9.924713 3.501710 6.886929 30 C 5.056141 8.789502 10.841467 2.586251 7.931267 31 C 6.448598 9.943047 12.020627 1.159574 9.251086 32 H 3.318618 4.916824 5.905592 10.905132 2.132806 33 H 3.018521 2.715309 4.196018 9.465857 2.150647 34 H 3.978304 3.295412 3.911179 11.034955 2.194117 35 H 2.728101 5.317584 7.084681 9.208042 2.809797 36 H 4.013432 5.452042 6.765693 10.960106 2.750839 37 H 3.219107 6.383888 7.831062 10.050980 3.485424 38 H 3.790425 2.022742 4.123670 9.717780 1.926987 39 H 5.191812 3.546970 4.890720 11.395417 2.708296 40 H 7.568832 5.763588 5.187842 15.011323 4.704377 41 H 7.498616 5.172440 5.592283 13.846247 4.699438 42 H 6.387240 3.221637 2.148650 13.042083 3.915852 43 H 3.348734 7.281977 8.627158 7.722344 5.747014 44 H 7.239867 2.096559 2.144287 12.326644 4.891221 45 H 4.094968 8.303449 9.956631 5.620073 7.044594 46 H 2.439095 6.067901 8.220726 5.636901 4.840017 47 H 5.828572 9.780525 11.619280 3.483845 8.844204 48 H 4.828670 7.987601 10.190059 3.483535 7.230817 11 12 13 14 15 11 C 0.000000 12 C 2.538276 0.000000 13 C 2.516121 2.524394 0.000000 14 C 1.526016 3.890852 3.054010 0.000000 15 C 1.500162 2.876505 3.848267 2.482254 0.000000 16 C 3.166279 3.065148 1.390058 3.838595 4.484042 17 C 3.538531 3.649035 1.392207 3.573181 4.871472 18 C 3.660008 4.401070 5.861166 4.259255 2.213813 19 C 4.436981 4.368962 2.443194 4.849794 5.816367 20 C 4.712587 4.803901 2.431752 4.633063 6.126363 21 C 4.793265 2.523243 3.432192 5.994421 5.377005 22 C 3.901931 4.473832 6.137233 4.769723 2.429265 23 C 5.049947 5.066275 2.783863 5.155741 6.497179 24 C 4.919921 5.544818 6.994131 5.289982 3.574091 25 C 5.581895 3.464060 3.998272 6.491640 6.157174 26 C 6.148157 6.641976 8.275856 6.582209 4.716050 27 C 5.193923 5.856786 7.018454 5.293066 4.109247 28 C 7.334853 7.787557 9.377960 7.640695 5.960128 29 C 6.552312 7.127310 8.284426 6.557489 5.490955 30 C 7.512508 8.004018 9.386104 7.633868 6.288033 31 C 8.884214 9.333589 10.683972 8.931740 7.696453 32 H 1.090410 2.802035 2.632180 2.152568 2.108892 33 H 2.846997 1.088497 3.443979 4.169453 2.625631 34 H 2.715794 1.085477 2.893246 4.193736 3.015359 35 H 2.153254 4.161431 3.517025 1.086995 2.720450 36 H 2.163790 4.222168 2.678623 1.088683 3.432373 37 H 2.157602 4.687470 3.994299 1.088448 2.727163 38 H 3.217883 2.428081 2.676730 3.756311 3.736718 39 H 3.718468 3.897175 2.125198 3.561223 4.885828 40 H 5.153878 5.039867 3.415772 5.640479 6.466072 41 H 5.587763 5.716839 3.414000 5.323781 6.974829 42 H 4.944724 2.859080 3.758422 6.230466 5.516977 43 H 4.933375 5.329905 7.130594 5.814583 3.485183 44 H 6.436078 4.443706 4.779872 7.212159 7.011222 45 H 6.334662 6.773201 8.533444 6.910979 4.843342 46 H 4.540149 5.301785 6.187198 4.506272 3.702328 47 H 8.272178 8.666191 10.353235 8.623818 6.853527 48 H 7.012333 7.592199 8.541542 6.864669 6.119757 16 17 18 19 20 16 C 0.000000 17 C 2.366274 0.000000 18 C 6.619033 6.743655 0.000000 19 C 1.380350 2.780327 7.973317 0.000000 20 C 2.749455 1.388173 8.081403 2.420981 0.000000 21 C 3.410949 4.182110 6.837005 4.138415 4.803956 22 C 6.631846 7.218652 1.368581 7.985825 8.492443 23 C 2.357773 2.379777 8.595398 1.383271 1.382083 24 C 7.888217 7.715414 1.466497 9.231528 9.083699 25 C 4.525841 4.135301 7.347749 5.119611 4.765891 26 C 9.090137 9.062554 2.502853 10.451068 10.430070 27 C 8.092456 7.500859 2.474474 9.379748 8.865027 28 C 10.282504 10.052038 3.768516 11.633361 11.429455 29 C 9.408349 8.663609 3.750610 10.677093 10.014773 30 C 10.429852 9.878066 4.258802 11.740749 11.245821 31 C 11.772761 11.092744 5.685459 13.067607 12.448325 32 H 2.762512 3.831068 4.305351 3.980806 4.797320 33 H 4.117830 4.453438 3.631472 5.440120 5.703983 34 H 2.948166 4.200713 4.651656 4.234452 5.202657 35 H 4.557488 3.782318 4.045261 5.572659 4.940356 36 H 3.380822 2.936855 5.318461 4.155769 3.786754 37 H 4.559821 4.568876 4.300744 5.513343 5.517289 38 H 3.949193 2.842183 4.895813 4.994588 4.150749 39 H 3.343331 1.079621 6.517611 3.859906 2.142434 40 H 2.146503 3.859162 8.638091 1.078886 3.402940 41 H 3.828933 2.159408 8.837482 3.391526 1.079593 42 H 3.353574 4.695467 7.066281 4.017772 5.210557 43 H 7.544200 8.250283 2.210310 8.889866 9.512499 44 H 5.393349 4.648210 8.085637 5.858482 5.160366 45 H 9.206111 9.448416 2.733132 10.574060 10.794100 46 H 7.339174 6.553569 2.660361 8.577800 7.902018 47 H 11.206774 11.074429 4.640878 12.568391 12.452190 48 H 9.751125 8.751580 4.615184 10.961428 10.064457 21 22 23 24 25 21 C 0.000000 22 C 6.794584 0.000000 23 C 4.761425 8.801128 0.000000 24 C 7.896996 2.531792 9.738291 0.000000 25 C 2.087192 7.657333 5.202125 8.123196 0.000000 26 C 8.912041 3.017735 11.033345 1.399114 9.211169 27 C 8.142989 3.764975 9.692646 1.398731 8.033590 28 C 9.995617 4.397475 12.129859 2.417564 10.092353 29 C 9.314064 4.943838 10.918878 2.418326 9.025843 30 C 10.182069 5.202124 12.082433 2.792498 10.011552 31 C 11.437441 6.605329 13.347388 4.219174 11.125017 32 H 4.767326 4.221241 4.829636 5.677526 5.908300 33 H 3.238240 3.781103 6.088279 4.662738 3.880066 34 H 2.642304 4.406635 5.187403 5.938126 4.126742 35 H 6.316206 4.846666 5.701292 4.826436 6.494259 36 H 5.972406 5.788615 4.296456 6.344348 6.424828 37 H 6.863799 4.692707 5.909488 5.329462 7.510085 38 H 3.744394 5.590551 5.040063 5.600097 3.221371 39 H 4.667907 7.183008 3.362953 7.319141 4.212919 40 H 4.590194 8.503083 2.156423 9.959865 5.817811 41 H 5.634973 9.354037 2.137044 9.740905 5.273589 42 H 1.077114 6.822612 4.896023 8.239065 3.143603 43 H 7.510557 1.076283 9.768496 2.937853 8.441197 44 H 3.128074 8.504513 5.727131 8.733183 1.077063 45 H 8.999889 2.719123 11.276565 2.156636 9.517199 46 H 7.567330 4.027407 8.792795 2.139492 7.356066 47 H 10.826190 5.055285 13.115512 3.397026 10.980625 48 H 9.688366 5.882222 11.070255 3.398094 9.187922 26 27 28 29 30 26 C 0.000000 27 C 2.409095 0.000000 28 C 1.381126 2.782172 0.000000 29 C 2.782992 1.382010 2.421670 0.000000 30 C 2.404924 2.404244 1.399017 1.397783 0.000000 31 C 3.708784 3.708928 2.447011 2.446681 1.426677 32 H 6.798923 6.118388 8.060085 7.492802 8.367519 33 H 5.702953 5.017616 6.812992 6.248800 7.052810 34 H 6.926359 6.457388 8.164200 7.769392 8.540769 35 H 6.178784 4.575770 7.104300 5.757534 6.927793 36 H 7.654327 6.268989 8.695250 7.498575 8.630900 37 H 6.517432 5.458520 7.590764 6.699216 7.673543 38 H 6.893365 5.306207 7.759663 6.384636 7.541403 39 H 8.694882 6.927023 9.576572 7.997757 9.270384 40 H 11.122665 10.213505 12.353337 11.538142 12.548134 41 H 11.112811 9.389172 12.037408 10.459202 11.743949 42 H 9.189163 8.638991 10.351590 9.865130 10.663642 43 H 2.908083 4.307777 4.241073 5.305480 5.281290 44 H 9.823952 8.504178 10.603824 9.388804 10.407392 45 H 1.080621 3.394007 2.125332 3.863551 3.378813 46 H 3.383140 1.079584 3.861669 2.140834 3.386958 47 H 2.140117 3.862378 1.080218 3.399824 2.152151 48 H 3.863337 2.141622 3.399978 1.080356 2.150882 31 32 33 34 35 31 C 0.000000 32 H 9.764246 0.000000 33 H 8.371123 3.318627 0.000000 34 H 9.910798 2.561180 1.772613 0.000000 35 H 8.163241 3.051395 4.246436 4.686718 0.000000 36 H 9.900106 2.502384 4.719997 4.512773 1.770725 37 H 8.970855 2.478118 4.894917 4.821612 1.768287 38 H 8.714338 4.021780 2.545181 3.482324 3.454637 39 H 10.416936 4.278812 4.487999 4.651799 3.448865 40 H 13.901427 4.516182 6.118423 4.701595 6.455630 41 H 12.881968 5.766361 6.551579 6.204083 5.486738 42 H 11.964976 4.685949 3.630209 2.540512 6.708263 43 H 6.614180 5.154575 4.596358 5.166511 5.904798 44 H 11.433632 6.842565 4.767268 5.174722 7.103011 45 H 4.570258 6.834461 5.858438 6.893815 6.665227 46 H 4.584524 5.546375 4.580591 6.000840 3.685629 47 H 2.667771 8.937532 7.673745 8.976797 8.131887 48 H 2.667351 8.015418 6.768737 8.332184 5.953014 36 37 38 39 40 36 H 0.000000 37 H 1.767678 0.000000 38 H 3.935559 4.792842 0.000000 39 H 3.062277 4.609423 2.380732 0.000000 40 H 4.977125 6.181372 5.966349 4.938713 0.000000 41 H 4.436848 6.201846 4.705442 2.493247 4.286163 42 H 6.206879 6.988938 4.556943 5.337521 4.234205 43 H 6.830283 5.665707 6.565647 8.234461 9.341330 44 H 7.102167 8.264603 3.738222 4.568633 6.585419 45 H 7.989940 6.770243 7.381676 9.192341 11.158620 46 H 5.410887 4.802428 4.451695 5.925629 9.461393 47 H 9.690563 8.521912 8.767119 10.624947 13.251739 48 H 7.718411 7.075178 6.510556 7.982203 11.878155 41 42 43 44 45 41 H 0.000000 42 H 6.127806 0.000000 43 H 10.392915 7.469105 0.000000 44 H 5.467770 4.156336 9.292062 0.000000 45 H 11.550225 9.157765 2.244028 10.207073 0.000000 46 H 8.379039 8.122472 4.776646 7.799300 4.282110 47 H 13.082076 11.137345 4.688560 11.499666 2.448234 48 H 10.402875 10.324402 6.323718 9.442941 4.943874 46 47 48 46 H 0.000000 47 H 4.941885 0.000000 48 H 2.473586 4.291381 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900902 0.0620265 0.0603177 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3734696553 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3336537703 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125083.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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 229. Iteration 1 A*A^-1 deviation from orthogonality is 4.01D-15 for 1329 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 577. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2515 966. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55927188 A.U. after 3 cycles NFock= 3 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 0.000000630 -0.000003171 -0.000002017 2 9 0.000000414 -0.000003350 -0.000000822 3 9 0.000000092 0.000000021 -0.000000543 4 8 -0.000000224 0.000001411 0.000000622 5 7 -0.000000606 -0.000001747 0.000002933 6 7 0.000000237 0.000000119 -0.000001357 7 7 -0.000000601 0.000000076 0.000004115 8 7 -0.000000753 -0.000002002 0.000005278 9 7 -0.000000376 0.000004793 0.000000363 10 6 -0.000000017 -0.000000271 0.000000036 11 6 0.000000481 -0.000000675 -0.000001840 12 6 -0.000000131 -0.000001853 0.000001327 13 6 0.000000054 -0.000000215 -0.000000135 14 6 0.000000579 0.000001038 -0.000003083 15 6 0.000000435 -0.000001051 -0.000001752 16 6 0.000000245 -0.000001708 -0.000000568 17 6 -0.000000119 0.000001416 0.000000150 18 6 0.000000354 -0.000000626 -0.000001347 19 6 0.000000228 -0.000001701 -0.000000715 20 6 -0.000000119 0.000001513 0.000000018 21 6 -0.000000712 -0.000002946 0.000003542 22 6 0.000000526 -0.000002533 -0.000001641 23 6 0.000000135 -0.000000055 -0.000000353 24 6 0.000000168 0.000000481 -0.000000981 25 6 -0.000001320 -0.000000862 0.000004941 26 6 0.000000278 -0.000000193 -0.000001034 27 6 -0.000000005 0.000002345 -0.000000616 28 6 0.000000100 0.000000908 -0.000000794 29 6 -0.000000071 0.000003458 -0.000000177 30 6 -0.000000088 0.000002727 -0.000000298 31 6 -0.000000455 0.000003840 0.000000155 32 1 0.000000628 -0.000001812 -0.000002375 33 1 -0.000000236 -0.000001634 0.000001652 34 1 0.000000030 -0.000003147 0.000000793 35 1 0.000000402 0.000002192 -0.000002583 36 1 0.000000596 0.000001331 -0.000003190 37 1 0.000000900 0.000000723 -0.000004423 38 1 -0.000000513 0.000001423 0.000001894 39 1 -0.000000276 0.000002621 0.000000473 40 1 0.000000423 -0.000002910 -0.000001013 41 1 -0.000000239 0.000002776 0.000000241 42 1 -0.000000397 -0.000004194 0.000003074 43 1 0.000000599 -0.000003426 -0.000001674 44 1 -0.000001357 0.000000451 0.000006221 45 1 0.000000396 -0.000001639 -0.000001322 46 1 -0.000000077 0.000002876 -0.000000549 47 1 0.000000113 0.000000324 -0.000000717 48 1 -0.000000353 0.000004859 0.000000091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006221 RMS 0.000001822 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 43 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 43 DE= 8.00D-11 DEPred=-5.76D-12 R=-1.39D+01 Trust test=-1.39D+01 RLast= 4.25D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 ITU= 1 1 0 Eigenvalues --- 0.00091 0.00194 0.00312 0.00392 0.00627 Eigenvalues --- 0.00830 0.00995 0.01244 0.01413 0.01609 Eigenvalues --- 0.01769 0.01866 0.01924 0.02115 0.02122 Eigenvalues --- 0.02180 0.02187 0.02198 0.02225 0.02230 Eigenvalues --- 0.02234 0.02242 0.02256 0.02266 0.02285 Eigenvalues --- 0.02298 0.02316 0.02320 0.02332 0.02478 Eigenvalues --- 0.02524 0.02539 0.02788 0.03250 0.03980 Eigenvalues --- 0.04664 0.04966 0.05037 0.05225 0.05582 Eigenvalues --- 0.05670 0.05750 0.06028 0.06389 0.06573 Eigenvalues --- 0.07659 0.08180 0.08604 0.09395 0.12739 Eigenvalues --- 0.14659 0.15494 0.15599 0.15980 0.15987 Eigenvalues --- 0.16001 0.16002 0.16003 0.16004 0.16019 Eigenvalues --- 0.16037 0.16060 0.16073 0.16554 0.17125 Eigenvalues --- 0.17970 0.19519 0.20191 0.21929 0.22227 Eigenvalues --- 0.22502 0.22873 0.23153 0.23897 0.24087 Eigenvalues --- 0.24378 0.24599 0.24742 0.24970 0.25073 Eigenvalues --- 0.25261 0.25836 0.26201 0.27056 0.27845 Eigenvalues --- 0.28586 0.29475 0.29791 0.30362 0.31909 Eigenvalues --- 0.33240 0.33529 0.34123 0.34619 0.34973 Eigenvalues --- 0.35008 0.35062 0.35299 0.35422 0.35891 Eigenvalues --- 0.35934 0.35949 0.35979 0.36023 0.36062 Eigenvalues --- 0.36155 0.36323 0.36444 0.36506 0.36892 Eigenvalues --- 0.37602 0.41776 0.42102 0.42446 0.42962 Eigenvalues --- 0.43521 0.44868 0.45446 0.46361 0.46750 Eigenvalues --- 0.47023 0.47380 0.48023 0.48132 0.48322 Eigenvalues --- 0.48592 0.49829 0.50169 0.51805 0.52413 Eigenvalues --- 0.53568 0.53821 0.55861 0.57422 0.61486 Eigenvalues --- 0.65738 0.66235 1.28782 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-3.73689911D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.07711583D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003977 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29424 -0.00000 0.00000 0.00000 0.00000 3.29424 R2 3.23197 0.00000 0.00000 0.00000 0.00000 3.23197 R3 2.55482 0.00000 0.00000 0.00000 0.00000 2.55482 R4 2.53272 0.00000 0.00000 0.00000 0.00000 2.53272 R5 2.65782 0.00000 0.00000 0.00000 0.00000 2.65782 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55153 0.00000 0.00000 0.00000 0.00000 2.55153 R8 2.73095 0.00000 0.00000 0.00000 0.00000 2.73095 R9 2.53005 0.00000 0.00000 0.00000 0.00000 2.53005 R10 2.44772 -0.00000 0.00000 -0.00000 -0.00000 2.44772 R11 2.59991 0.00000 0.00000 0.00000 0.00000 2.59991 R12 2.49500 -0.00000 0.00000 -0.00000 -0.00000 2.49500 R13 2.49655 -0.00000 0.00000 -0.00000 -0.00000 2.49655 R14 2.55513 0.00000 0.00000 0.00000 0.00000 2.55514 R15 2.19128 0.00000 0.00000 0.00000 0.00000 2.19128 R16 2.93565 0.00000 0.00000 0.00000 0.00000 2.93565 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88452 -0.00000 0.00000 -0.00000 -0.00000 2.88452 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83490 -0.00000 0.00000 -0.00000 -0.00000 2.83490 R21 2.06058 0.00000 0.00000 -0.00000 -0.00000 2.06058 R22 2.05696 0.00000 0.00000 -0.00000 -0.00000 2.05696 R23 2.05125 0.00000 0.00000 -0.00000 -0.00000 2.05125 R24 2.62683 -0.00000 0.00000 -0.00000 -0.00000 2.62683 R25 2.63089 -0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 -0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.05731 0.00000 0.00000 -0.00000 -0.00000 2.05731 R28 2.05687 -0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62327 0.00000 0.00000 -0.00000 -0.00000 2.62327 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58624 0.00000 0.00000 -0.00000 -0.00000 2.58624 R33 2.77128 0.00000 0.00000 -0.00000 -0.00000 2.77128 R34 2.61400 -0.00000 0.00000 -0.00000 -0.00000 2.61400 R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64394 0.00000 0.00000 -0.00000 -0.00000 2.64394 R41 2.64322 0.00000 0.00000 0.00000 0.00000 2.64322 R42 2.03536 0.00000 0.00000 -0.00000 -0.00000 2.03536 R43 2.60995 -0.00000 0.00000 0.00000 0.00000 2.60995 R44 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R45 2.61162 -0.00000 0.00000 -0.00000 -0.00000 2.61162 R46 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R47 2.64376 -0.00000 0.00000 -0.00000 -0.00000 2.64376 R48 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64143 -0.00000 0.00000 -0.00000 -0.00000 2.64143 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69603 -0.00000 0.00000 -0.00000 -0.00000 2.69603 A1 1.56030 0.00000 0.00000 0.00000 0.00000 1.56030 A2 1.86446 -0.00000 0.00000 0.00000 0.00000 1.86446 A3 2.09305 -0.00000 0.00000 -0.00000 -0.00000 2.09305 A4 1.91283 0.00000 0.00000 -0.00000 -0.00000 1.91283 A5 2.26839 0.00000 0.00000 -0.00000 -0.00000 2.26839 A6 1.95332 0.00000 0.00000 0.00000 0.00000 1.95332 A7 1.79044 -0.00000 0.00000 -0.00000 -0.00000 1.79044 A8 1.79170 0.00000 0.00000 -0.00000 -0.00000 1.79170 A9 1.87202 0.00000 0.00000 -0.00000 -0.00000 1.87202 A10 1.89700 -0.00000 0.00000 -0.00000 -0.00000 1.89700 A11 1.92941 0.00000 0.00000 0.00000 0.00000 1.92941 A12 1.92145 0.00000 0.00000 0.00000 0.00000 1.92145 A13 1.91215 -0.00000 0.00000 0.00000 0.00000 1.91215 A14 1.93090 -0.00000 0.00000 -0.00000 -0.00000 1.93090 A15 1.93901 -0.00000 0.00000 -0.00000 -0.00000 1.93901 A16 1.94823 0.00000 0.00000 -0.00000 -0.00000 1.94823 A17 1.85396 -0.00000 0.00000 0.00000 0.00000 1.85396 A18 1.92368 -0.00000 0.00000 -0.00000 -0.00000 1.92368 A19 1.91271 0.00000 0.00000 -0.00000 -0.00000 1.91271 A20 1.88398 0.00000 0.00000 0.00000 0.00000 1.88398 A21 1.92838 -0.00000 0.00000 -0.00000 -0.00000 1.92838 A22 1.90165 0.00000 0.00000 -0.00000 -0.00000 1.90165 A23 1.88102 0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89118 0.00000 0.00000 0.00000 0.00000 1.89118 A25 1.95426 -0.00000 0.00000 0.00000 0.00000 1.95426 A26 1.90677 -0.00000 0.00000 0.00000 0.00000 1.90677 A27 2.13823 -0.00000 0.00000 -0.00000 -0.00000 2.13823 A28 2.11114 0.00000 0.00000 0.00000 0.00000 2.11114 A29 2.03381 0.00000 0.00000 -0.00000 -0.00000 2.03381 A30 1.91715 0.00000 0.00000 0.00000 0.00000 1.91715 A31 1.93000 0.00000 0.00000 0.00000 0.00000 1.93000 A32 1.92166 -0.00000 0.00000 -0.00000 -0.00000 1.92166 A33 1.90157 -0.00000 0.00000 0.00000 0.00000 1.90157 A34 1.89802 -0.00000 0.00000 -0.00000 -0.00000 1.89802 A35 1.89490 -0.00000 0.00000 -0.00000 -0.00000 1.89490 A36 1.98687 -0.00000 0.00000 -0.00000 -0.00000 1.98687 A37 2.11705 0.00000 0.00000 0.00000 0.00000 2.11705 A38 2.17925 -0.00000 0.00000 -0.00000 -0.00000 2.17925 A39 2.07531 -0.00000 0.00000 0.00000 0.00000 2.07531 A40 2.04814 0.00000 0.00000 -0.00000 -0.00000 2.04814 A41 2.15970 0.00000 0.00000 0.00000 0.00000 2.15970 A42 2.12927 -0.00000 0.00000 -0.00000 -0.00000 2.12927 A43 2.06000 0.00000 0.00000 0.00000 0.00000 2.06000 A44 2.09390 0.00000 0.00000 0.00000 0.00000 2.09390 A45 2.00005 -0.00000 0.00000 -0.00000 -0.00000 2.00005 A46 2.07569 -0.00000 0.00000 -0.00000 -0.00000 2.07569 A47 2.20744 0.00000 0.00000 0.00000 0.00000 2.20744 A48 2.04397 -0.00000 0.00000 -0.00000 -0.00000 2.04397 A49 2.11345 -0.00000 0.00000 -0.00000 -0.00000 2.11345 A50 2.12576 0.00000 0.00000 0.00000 0.00000 2.12576 A51 2.06680 0.00000 0.00000 0.00000 0.00000 2.06680 A52 2.12230 0.00000 0.00000 -0.00000 -0.00000 2.12230 A53 2.09408 -0.00000 0.00000 -0.00000 -0.00000 2.09408 A54 1.92593 -0.00000 0.00000 0.00000 0.00000 1.92593 A55 2.14137 0.00000 0.00000 -0.00000 -0.00000 2.14137 A56 2.21587 -0.00000 0.00000 0.00000 0.00000 2.21587 A57 1.92422 -0.00000 0.00000 0.00000 0.00000 1.92422 A58 2.10744 0.00000 0.00000 0.00000 0.00000 2.10744 A59 2.25153 0.00000 0.00000 -0.00000 -0.00000 2.25153 A60 2.06725 0.00000 0.00000 0.00000 0.00000 2.06725 A61 2.08313 -0.00000 0.00000 -0.00000 -0.00000 2.08313 A62 2.13281 0.00000 0.00000 0.00000 0.00000 2.13281 A63 2.12401 0.00000 0.00000 0.00000 0.00000 2.12401 A64 2.08450 -0.00000 0.00000 -0.00000 -0.00000 2.08449 A65 2.07468 -0.00000 0.00000 0.00000 0.00000 2.07468 A66 2.00367 0.00000 0.00000 0.00000 0.00000 2.00367 A67 2.12316 -0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15634 -0.00000 0.00000 -0.00000 -0.00000 2.15634 A69 2.10856 -0.00000 0.00000 -0.00000 -0.00000 2.10856 A70 2.09971 0.00000 0.00000 -0.00000 -0.00000 2.09971 A71 2.07490 0.00000 0.00000 0.00000 0.00000 2.07490 A72 2.10904 -0.00000 0.00000 -0.00000 -0.00000 2.10904 A73 2.07365 0.00000 0.00000 0.00000 0.00000 2.07365 A74 2.10049 -0.00000 0.00000 0.00000 0.00000 2.10049 A75 2.09042 0.00000 0.00000 -0.00000 -0.00000 2.09042 A76 2.09975 -0.00000 0.00000 -0.00000 -0.00000 2.09974 A77 2.09302 0.00000 0.00000 0.00000 0.00000 2.09302 A78 2.08988 0.00000 0.00000 -0.00000 -0.00000 2.08988 A79 2.10073 -0.00000 0.00000 0.00000 0.00000 2.10073 A80 2.09257 0.00000 0.00000 0.00000 0.00000 2.09257 A81 2.09378 0.00000 0.00000 0.00000 0.00000 2.09378 A82 2.09418 -0.00000 0.00000 -0.00000 -0.00000 2.09418 A83 2.09522 -0.00000 0.00000 -0.00000 -0.00000 2.09522 A84 3.14185 -0.00000 0.00000 -0.00000 -0.00000 3.14185 A85 3.14202 0.00000 0.00000 0.00000 0.00000 3.14202 D1 0.00567 -0.00000 0.00000 -0.00000 -0.00000 0.00567 D2 -3.13055 -0.00000 0.00000 -0.00001 -0.00001 -3.13056 D3 -0.00498 0.00000 0.00000 0.00000 0.00000 -0.00498 D4 3.13799 0.00000 0.00000 -0.00000 -0.00000 3.13799 D5 -2.88983 -0.00000 0.00000 0.00001 0.00001 -2.88983 D6 -0.81287 0.00000 0.00000 0.00001 0.00001 -0.81286 D7 1.30954 0.00000 0.00000 0.00001 0.00001 1.30954 D8 3.02678 -0.00000 0.00000 -0.00001 -0.00001 3.02677 D9 0.01445 -0.00000 0.00000 -0.00000 -0.00000 0.01445 D10 -1.01135 -0.00000 0.00000 -0.00001 -0.00001 -1.01137 D11 1.06446 -0.00000 0.00000 -0.00001 -0.00001 1.06444 D12 3.13155 -0.00000 0.00000 -0.00001 -0.00001 3.13154 D13 1.97112 -0.00000 0.00000 -0.00002 -0.00002 1.97109 D14 -2.23626 -0.00000 0.00000 -0.00002 -0.00002 -2.23628 D15 -0.16916 -0.00000 0.00000 -0.00002 -0.00002 -0.16919 D16 -0.02081 -0.00000 0.00000 -0.00000 -0.00000 -0.02081 D17 3.12728 0.00000 0.00000 0.00000 0.00000 3.12728 D18 -3.01611 -0.00000 0.00000 0.00001 0.00001 -3.01610 D19 0.13198 0.00000 0.00000 0.00001 0.00001 0.13199 D20 -0.00464 0.00000 0.00000 0.00000 0.00000 -0.00464 D21 3.13137 0.00000 0.00000 0.00001 0.00001 3.13137 D22 0.00066 -0.00000 0.00000 -0.00000 -0.00000 0.00066 D23 -3.13923 -0.00000 0.00000 -0.00000 -0.00000 -3.13923 D24 -0.00383 0.00000 0.00000 0.00001 0.00001 -0.00383 D25 3.13249 -0.00000 0.00000 -0.00000 -0.00000 3.13249 D26 0.01705 0.00000 0.00000 0.00001 0.00001 0.01705 D27 -3.13139 0.00000 0.00000 0.00000 0.00000 -3.13139 D28 -0.00810 -0.00000 0.00000 -0.00001 -0.00001 -0.00811 D29 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D30 -0.92556 -0.00000 0.00000 -0.00001 -0.00001 -0.92557 D31 1.22931 -0.00000 0.00000 -0.00001 -0.00001 1.22930 D32 -3.00449 -0.00000 0.00000 -0.00001 -0.00001 -3.00450 D33 -2.98671 -0.00000 0.00000 -0.00001 -0.00001 -2.98672 D34 -0.83184 -0.00000 0.00000 -0.00001 -0.00001 -0.83185 D35 1.21754 -0.00000 0.00000 -0.00001 -0.00001 1.21753 D36 1.16930 -0.00000 0.00000 -0.00001 -0.00001 1.16929 D37 -2.95901 -0.00000 0.00000 -0.00001 -0.00001 -2.95902 D38 -0.90963 -0.00000 0.00000 -0.00001 -0.00001 -0.90964 D39 1.28794 -0.00000 0.00000 -0.00000 -0.00000 1.28794 D40 -0.79422 -0.00000 0.00000 -0.00000 -0.00000 -0.79422 D41 -2.89837 -0.00000 0.00000 -0.00000 -0.00000 -2.89837 D42 -2.94956 0.00000 0.00000 -0.00000 -0.00000 -2.94956 D43 1.25147 0.00000 0.00000 -0.00000 -0.00000 1.25147 D44 -0.85269 0.00000 0.00000 -0.00000 -0.00000 -0.85269 D45 -0.83356 -0.00000 0.00000 -0.00000 -0.00000 -0.83356 D46 -2.91571 -0.00000 0.00000 -0.00000 -0.00000 -2.91571 D47 1.26332 -0.00000 0.00000 -0.00000 -0.00000 1.26332 D48 -3.04011 -0.00000 0.00000 -0.00001 -0.00001 -3.04012 D49 0.10113 -0.00000 0.00000 -0.00001 -0.00001 0.10112 D50 1.18366 -0.00000 0.00000 -0.00001 -0.00001 1.18365 D51 -1.95829 -0.00000 0.00000 -0.00001 -0.00001 -1.95830 D52 -0.93784 -0.00000 0.00000 -0.00001 -0.00001 -0.93785 D53 2.20340 -0.00000 0.00000 -0.00001 -0.00001 2.20339 D54 1.12641 0.00000 0.00000 -0.00000 -0.00000 1.12641 D55 -0.97300 0.00000 0.00000 -0.00000 -0.00000 -0.97300 D56 -3.06702 0.00000 0.00000 -0.00000 -0.00000 -3.06702 D57 -1.04245 -0.00000 0.00000 -0.00000 -0.00000 -1.04245 D58 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D59 1.04731 -0.00000 0.00000 -0.00000 -0.00000 1.04730 D60 -3.11341 -0.00000 0.00000 -0.00000 -0.00000 -3.11341 D61 1.07037 -0.00000 0.00000 -0.00000 -0.00000 1.07036 D62 -1.02365 -0.00000 0.00000 -0.00000 -0.00000 -1.02366 D63 1.84468 0.00000 0.00000 -0.00001 -0.00001 1.84467 D64 -1.29093 -0.00000 0.00000 -0.00002 -0.00002 -1.29095 D65 -2.27497 -0.00000 0.00000 -0.00001 -0.00001 -2.27498 D66 0.87260 -0.00000 0.00000 -0.00002 -0.00002 0.87259 D67 -0.18651 -0.00000 0.00000 -0.00001 -0.00001 -0.18653 D68 2.96106 -0.00000 0.00000 -0.00002 -0.00002 2.96104 D69 0.00560 -0.00000 0.00000 0.00000 0.00000 0.00560 D70 3.13871 0.00000 0.00000 0.00000 0.00000 3.13872 D71 -3.13566 -0.00000 0.00000 0.00000 0.00000 -3.13565 D72 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00254 D73 -3.14049 -0.00000 0.00000 -0.00000 -0.00000 -3.14049 D74 0.00758 -0.00000 0.00000 -0.00000 -0.00000 0.00758 D75 0.00077 -0.00000 0.00000 -0.00000 -0.00000 0.00077 D76 -3.13435 -0.00000 0.00000 -0.00000 -0.00000 -3.13435 D77 3.13575 0.00000 0.00000 -0.00000 -0.00000 3.13575 D78 -0.00302 0.00000 0.00000 -0.00000 -0.00000 -0.00302 D79 0.00251 -0.00000 0.00000 -0.00000 -0.00000 0.00251 D80 -3.13626 -0.00000 0.00000 -0.00000 -0.00000 -3.13626 D81 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D82 -3.14061 -0.00000 0.00000 0.00000 0.00000 -3.14061 D83 3.13586 -0.00000 0.00000 -0.00000 -0.00000 3.13586 D84 -0.00562 0.00000 0.00000 -0.00000 -0.00000 -0.00562 D85 0.00360 -0.00000 0.00000 -0.00000 -0.00000 0.00360 D86 -3.13952 -0.00000 0.00000 0.00000 0.00000 -3.13951 D87 -3.13984 0.00000 0.00000 -0.00000 -0.00000 -3.13985 D88 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D89 -3.07094 0.00000 0.00000 0.00006 0.00006 -3.07089 D90 0.07035 0.00000 0.00000 0.00006 0.00006 0.07040 D91 0.07257 0.00000 0.00000 0.00006 0.00006 0.07263 D92 -3.06933 0.00000 0.00000 0.00006 0.00006 -3.06927 D93 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D94 -0.00070 0.00000 0.00000 -0.00000 -0.00000 -0.00070 D95 -0.00256 0.00000 0.00000 -0.00000 -0.00000 -0.00256 D96 3.13805 0.00000 0.00000 -0.00000 -0.00000 3.13805 D97 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D98 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D99 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00201 D100 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D101 -3.13963 -0.00000 0.00000 0.00000 0.00000 -3.13963 D102 0.00728 -0.00000 0.00000 0.00001 0.00001 0.00728 D103 0.00226 -0.00000 0.00000 0.00000 0.00000 0.00227 D104 -3.13401 0.00000 0.00000 0.00001 0.00001 -3.13401 D105 3.14047 0.00000 0.00000 -0.00000 -0.00000 3.14047 D106 0.00048 0.00000 0.00000 -0.00000 -0.00000 0.00048 D107 -0.00142 0.00000 0.00000 -0.00000 -0.00000 -0.00142 D108 -3.14141 0.00000 0.00000 -0.00000 -0.00000 -3.14141 D109 -0.00169 0.00000 0.00000 -0.00000 -0.00000 -0.00169 D110 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D111 3.13467 -0.00000 0.00000 -0.00001 -0.00001 3.13466 D112 -0.00406 -0.00000 0.00000 -0.00000 -0.00000 -0.00406 D113 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 D114 -3.14099 -0.00000 0.00000 0.00000 0.00000 -3.14099 D115 3.13998 0.00000 0.00000 0.00000 0.00000 3.13998 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13898 -0.00000 0.00000 -0.00000 -0.00000 3.13897 D120 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D121 0.00059 -0.00000 0.00000 0.00000 0.00000 0.00059 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D124 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000231 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-1.663308D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746900 -1.564084 2.599613 2 9 0 -3.557597 -0.955838 1.729727 3 9 0 -6.923180 -0.957256 -1.513014 4 8 0 -0.782838 0.323506 -1.210030 5 7 0 -2.190929 1.985919 0.815903 6 7 0 1.565316 -1.041166 0.233483 7 7 0 -1.983127 2.729363 -0.291878 8 7 0 -3.806873 3.454459 0.811444 9 7 0 8.667552 0.760154 -1.745570 10 6 0 -1.504058 -0.181374 -0.113190 11 6 0 -0.862948 -1.542752 0.272730 12 6 0 -1.381238 0.814040 1.059980 13 6 0 -2.968622 -0.393985 -0.487098 14 6 0 -0.774565 -2.470478 -0.935673 15 6 0 0.493561 -1.360702 0.886917 16 6 0 -3.929622 -0.773415 0.442833 17 6 0 -3.407206 -0.212883 -1.795947 18 6 0 2.658505 -0.932414 1.061721 19 6 0 -5.260528 -0.969421 0.133578 20 6 0 -4.733914 -0.399038 -2.159561 21 6 0 -3.286761 2.421421 1.449933 22 6 0 2.399197 -1.179519 2.382596 23 6 0 -5.637078 -0.774521 -1.183109 24 6 0 3.955966 -0.572924 0.480364 25 6 0 -2.977252 3.597040 -0.246679 26 6 0 5.120952 -0.527796 1.253857 27 6 0 4.037545 -0.266557 -0.881962 28 6 0 6.333106 -0.184610 0.687804 29 6 0 5.244992 0.077248 -1.459735 30 6 0 6.401477 0.120392 -0.675848 31 6 0 7.651567 0.473502 -1.265759 32 1 0 -1.516158 -1.984532 1.025818 33 1 0 -0.338972 1.115969 1.145682 34 1 0 -1.705572 0.376913 1.999121 35 1 0 -0.101738 -2.047446 -1.677231 36 1 0 -1.756306 -2.606960 -1.385993 37 1 0 -0.393762 -3.444112 -0.632775 38 1 0 -1.027183 1.259537 -1.300475 39 1 0 -2.679503 0.075320 -2.539567 40 1 0 -5.971721 -1.259434 0.891267 41 1 0 -5.066840 -0.257673 -3.176762 42 1 0 -3.654144 1.967687 2.355101 43 1 0 3.073921 -1.158306 3.220859 44 1 0 -3.099305 4.356420 -1.000675 45 1 0 5.085783 -0.766957 2.307094 46 1 0 3.138007 -0.301505 -1.477875 47 1 0 7.227713 -0.153407 1.292431 48 1 0 5.299078 0.312989 -2.512669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433437 0.000000 3 F 8.724223 4.673598 0.000000 4 O 4.518460 4.240069 6.279806 0.000000 5 N 4.941152 3.369983 6.039896 2.975020 0.000000 6 N 2.557699 5.337628 8.666710 3.075693 4.859201 7 N 5.852134 4.488491 6.283825 2.841100 1.350211 8 N 7.008579 4.511774 5.880281 4.799377 2.183554 9 N 9.328420 12.824842 15.686762 9.475617 11.223646 10 C 3.786555 2.865861 5.650521 1.406457 2.456047 11 C 2.829568 3.119045 6.344927 2.384935 3.809211 12 C 3.543292 2.884019 6.361674 2.398260 1.445155 13 C 4.970113 2.361542 4.124113 2.411447 2.822510 14 C 3.954068 4.140503 6.358352 2.807435 4.993354 15 C 1.743236 4.157659 7.805798 2.977069 4.290850 16 C 5.210251 1.351953 3.580576 3.719872 3.282706 17 C 6.197039 3.606242 3.605027 2.741955 3.624337 18 C 2.533447 6.251936 9.921622 4.310572 5.665166 19 C 6.521054 2.334063 2.340048 4.850428 4.315327 20 C 7.351626 4.101257 2.350004 4.127310 4.583468 21 C 5.785883 3.399634 5.780836 4.212634 1.338845 22 C 1.710285 5.996638 10.106033 5.029055 5.791699 23 C 7.462410 3.583535 1.340257 4.976951 4.846857 24 C 3.971362 7.626346 11.066936 5.110506 6.666676 25 C 6.971936 4.997167 6.157562 4.057034 2.084010 26 C 4.692258 8.702119 12.365320 6.453696 7.744299 27 C 4.963194 8.061154 11.000581 4.867432 6.837417 28 C 6.063304 9.975289 13.459929 7.382181 8.796975 29 C 6.277350 9.419422 12.212185 6.038024 8.007151 30 C 6.748360 10.301856 13.394352 7.207010 8.918237 31 C 8.171126 11.690223 14.646893 8.435923 10.173271 32 H 2.788376 2.391898 6.061093 3.296030 4.032848 33 H 3.236622 3.872085 7.397211 2.524757 2.072513 34 H 3.184758 2.297562 6.429505 3.339603 2.055353 35 H 4.386938 4.974126 6.909961 2.510695 5.181551 36 H 4.820652 3.959617 5.425334 3.092933 5.111925 37 H 3.909470 4.667202 7.042199 3.831390 5.900315 38 H 5.131364 4.526920 6.302549 0.971617 2.522100 39 H 6.390545 4.478974 4.486515 2.329508 3.892079 40 H 6.939101 2.573554 2.603297 5.817702 4.983210 41 H 8.298964 5.180626 2.589107 4.749577 5.407952 42 H 5.648219 2.991222 5.848436 4.863938 2.123785 43 H 2.442464 6.800110 11.063092 6.058311 6.587003 44 H 7.925134 5.990427 6.566557 4.655561 3.121599 45 H 4.421186 8.664701 12.603358 6.928202 7.921648 46 H 4.892587 7.453051 10.082595 3.979372 6.236287 47 H 6.760154 10.823957 14.448685 8.405872 9.670295 48 H 7.097969 9.901946 12.328683 6.219861 8.365302 6 7 8 9 10 6 N 0.000000 7 N 5.204262 0.000000 8 N 7.028877 2.251474 0.000000 9 N 7.589674 10.928310 13.015717 0.000000 10 C 3.206319 2.955306 4.401954 10.344698 0.000000 11 C 2.479839 4.452477 5.824863 10.010362 1.553481 12 C 3.578696 2.420383 3.594063 10.433225 1.543458 13 C 4.636235 3.280948 4.147216 11.760796 1.526420 14 C 2.980755 5.377122 6.881293 10.012316 2.539416 15 C 1.295276 4.924650 6.456408 8.845459 2.526165 16 C 5.505440 4.074077 4.245688 12.877489 2.557936 17 C 5.434208 3.598199 4.517480 12.114004 2.540597 18 C 1.375815 6.065113 7.817187 6.845021 4.389921 19 C 6.826952 4.960179 4.705671 14.160297 3.846164 20 C 6.768995 4.565300 4.953354 13.457875 3.829750 21 C 6.083742 2.197316 1.321118 12.485056 3.520785 22 C 2.309369 6.452670 7.903011 7.752184 4.739266 23 C 7.345224 5.140316 5.021171 14.397709 4.310267 24 C 2.448551 6.839173 8.751634 5.378747 5.506131 25 C 6.509872 1.320299 1.352119 12.078743 4.057651 26 C 3.734602 7.966576 9.785712 4.820140 6.773447 27 C 2.820665 6.750721 8.845817 4.820468 5.595322 28 C 4.865378 8.866270 10.773917 3.501932 7.877990 29 C 4.202125 7.787382 9.924721 3.501710 6.886926 30 C 5.056140 8.789526 10.841516 2.586251 7.931276 31 C 6.448596 9.943073 12.020680 1.159574 9.251095 32 H 3.318617 4.916828 5.905587 10.905129 2.132806 33 H 3.018551 2.715303 4.196021 9.465908 2.150648 34 H 3.978333 3.295412 3.911181 11.035003 2.194118 35 H 2.728095 5.317588 7.084666 9.208026 2.809795 36 H 4.013426 5.452053 6.765675 10.960089 2.750840 37 H 3.219091 6.383893 7.831052 10.050949 3.485424 38 H 3.790424 2.022742 4.123659 9.717787 1.926988 39 H 5.191806 3.546970 4.890688 11.395398 2.708297 40 H 7.568834 5.763611 5.187844 15.011327 4.704376 41 H 7.498609 5.172449 5.592248 13.846220 4.699437 42 H 6.387270 3.221637 2.148650 13.042155 3.915839 43 H 3.348734 7.281966 8.627179 7.722345 5.747014 44 H 7.239874 2.096559 2.144286 12.326675 4.891219 45 H 4.094965 8.303518 9.956740 5.620073 7.044621 46 H 2.439098 6.067847 8.220682 5.636901 4.839996 47 H 5.828570 9.780592 11.619387 3.483845 8.844229 48 H 4.828671 7.987571 10.190040 3.483535 7.230806 11 12 13 14 15 11 C 0.000000 12 C 2.538277 0.000000 13 C 2.516121 2.524393 0.000000 14 C 1.526016 3.890853 3.054002 0.000000 15 C 1.500162 2.876512 3.848268 2.482253 0.000000 16 C 3.166276 3.065149 1.390058 3.838579 4.484046 17 C 3.538534 3.649032 1.392207 3.573179 4.871471 18 C 3.660008 4.401094 5.861169 4.259248 2.213814 19 C 4.436978 4.368963 2.443194 4.849777 5.816370 20 C 4.712589 4.803898 2.431752 4.633057 6.126363 21 C 4.793260 2.523243 3.432174 5.994408 5.377013 22 C 3.901931 4.473845 6.137238 4.769722 2.429266 23 C 5.049946 5.066274 2.783863 5.155728 6.497180 24 C 4.919920 5.544851 6.994134 5.289970 3.574091 25 C 5.581893 3.464059 3.998269 6.491634 6.157173 26 C 6.148155 6.642032 8.275870 6.582186 4.716049 27 C 5.193922 5.856794 7.018442 5.293066 4.109247 28 C 7.334850 7.787613 9.377972 7.640670 5.960127 29 C 6.552311 7.127325 8.284415 6.557485 5.490954 30 C 7.512505 8.004056 9.386105 7.633852 6.288032 31 C 8.884211 9.333628 10.683972 8.931723 7.696452 32 H 1.090410 2.802030 2.632186 2.152568 2.108893 33 H 2.846997 1.088497 3.443979 4.169458 2.625637 34 H 2.715797 1.085477 2.893244 4.193736 3.015375 35 H 2.153254 4.161435 3.517012 1.086995 2.720451 36 H 2.163790 4.222167 2.678615 1.088683 3.432373 37 H 2.157602 4.687471 3.994295 1.088449 2.727161 38 H 3.217883 2.428079 2.676734 3.756316 3.736710 39 H 3.718474 3.897170 2.125198 3.561230 4.885826 40 H 5.153874 5.039869 3.415772 5.640458 6.466076 41 H 5.587766 5.716835 3.414000 5.323778 6.974828 42 H 4.944716 2.859080 3.758395 6.230447 5.516990 43 H 4.933376 5.329915 7.130599 5.814584 3.485183 44 H 6.436077 4.443705 4.779874 7.212155 7.011218 45 H 6.334658 6.773272 8.533467 6.910947 4.843339 46 H 4.540149 5.301766 6.187172 4.506289 3.702328 47 H 8.272175 8.666259 10.353253 8.623788 6.853525 48 H 7.012331 7.592200 8.541522 6.864673 6.119757 16 17 18 19 20 16 C 0.000000 17 C 2.366274 0.000000 18 C 6.619043 6.743652 0.000000 19 C 1.380351 2.780328 7.973325 0.000000 20 C 2.749455 1.388173 8.081399 2.420981 0.000000 21 C 3.410938 4.182081 6.837039 4.138401 4.803925 22 C 6.631859 7.218651 1.368580 7.985838 8.492445 23 C 2.357773 2.379777 8.595399 1.383271 1.382083 24 C 7.888225 7.715408 1.466497 9.231534 9.083691 25 C 4.525850 4.135288 7.347763 5.119621 4.765881 26 C 9.090158 9.062557 2.502853 10.451085 10.430071 27 C 8.092449 7.500837 2.474474 9.379739 8.865004 28 C 10.282523 10.052039 3.768516 11.633376 11.429453 29 C 9.408344 8.663587 3.750610 10.677084 10.014748 30 C 10.429859 9.878054 4.258801 11.740751 11.245806 31 C 11.772767 11.092731 5.685458 13.067608 12.448308 32 H 2.762514 3.831078 4.305352 3.980810 4.797331 33 H 4.117832 4.453436 3.631500 5.440121 5.703981 34 H 2.948166 4.200709 4.651691 4.234451 5.202653 35 H 4.557469 3.782305 4.045257 5.572636 4.940339 36 H 3.380798 2.936858 5.318455 4.155743 3.786750 37 H 4.559809 4.568878 4.300731 5.513329 5.517288 38 H 3.949199 2.842186 4.895806 4.994594 4.150754 39 H 3.343331 1.079621 6.517603 3.859906 2.142434 40 H 2.146503 3.859162 8.638102 1.078886 3.402940 41 H 3.828933 2.159408 8.837476 3.391526 1.079593 42 H 3.353550 4.695430 7.066325 4.017741 5.210515 43 H 7.544215 8.250283 2.210310 8.889883 9.512502 44 H 5.393362 4.648203 8.085643 5.858499 5.160363 45 H 9.206141 9.448428 2.733131 10.574087 10.794111 46 H 7.339155 6.553535 2.660360 8.577778 7.901983 47 H 11.206800 11.074435 4.640877 12.568412 12.452193 48 H 9.751111 8.751548 4.615184 10.961408 10.064422 21 22 23 24 25 21 C 0.000000 22 C 6.794612 0.000000 23 C 4.761401 8.801136 0.000000 24 C 7.897041 2.531792 9.738289 0.000000 25 C 2.087192 7.657337 5.202126 8.123219 0.000000 26 C 8.912124 3.017738 11.033353 1.399114 9.211231 27 C 8.142998 3.764973 9.692628 1.398731 8.033575 28 C 9.995702 4.397476 12.129864 2.417564 10.092417 29 C 9.314082 4.943837 10.918859 2.418326 9.025837 30 C 10.182124 5.202124 12.082425 2.792497 10.011585 31 C 11.437500 6.605329 13.347377 4.219174 11.125053 32 H 4.767319 4.221244 4.829644 5.677525 5.908298 33 H 3.238245 3.781110 6.088279 4.662778 3.880065 34 H 2.642306 4.406662 5.187400 5.938167 4.126743 35 H 6.316194 4.846666 5.701270 4.826426 6.494250 36 H 5.972385 5.788615 4.296439 6.344339 6.424824 37 H 6.863789 4.692704 5.909479 5.329440 7.510080 38 H 3.744384 5.590536 5.040069 5.600096 3.221362 39 H 4.667876 7.183002 3.362953 7.319129 4.212897 40 H 4.590186 8.503101 2.156423 9.959874 5.817827 41 H 5.634939 9.354036 2.137044 9.740892 5.273574 42 H 1.077114 6.822653 4.895984 8.239120 3.143602 43 H 7.510586 1.076283 9.768506 2.937854 8.441198 44 H 3.128073 8.504509 5.727140 8.733198 1.077063 45 H 8.999999 2.719127 11.276583 2.156636 9.517287 46 H 7.567300 4.027404 8.792766 2.139492 7.356010 47 H 10.826297 5.055288 13.115522 3.397025 10.980711 48 H 9.688361 5.882220 11.070226 3.398094 9.187890 26 27 28 29 30 26 C 0.000000 27 C 2.409095 0.000000 28 C 1.381126 2.782172 0.000000 29 C 2.782993 1.382010 2.421670 0.000000 30 C 2.404923 2.404244 1.399017 1.397783 0.000000 31 C 3.708784 3.708928 2.447010 2.446681 1.426677 32 H 6.798919 6.118388 8.060081 7.492801 8.367516 33 H 5.703020 5.017631 6.813059 6.248824 7.052858 34 H 6.926424 6.457406 8.164264 7.769417 8.540815 35 H 6.178762 4.575772 7.104278 5.757531 6.927778 36 H 7.654306 6.268990 8.695228 7.498572 8.630885 37 H 6.517388 5.458520 7.590721 6.699209 7.673515 38 H 6.893383 5.306184 7.759682 6.384619 7.541406 39 H 8.694879 6.926996 9.576566 7.997729 9.270367 40 H 11.122686 10.213498 12.353356 11.538136 12.548139 41 H 11.112806 9.389143 12.037399 10.459170 11.743927 42 H 9.189258 8.639010 10.351686 9.865158 10.663708 43 H 2.908088 4.307775 4.241077 5.305479 5.281290 44 H 9.824007 8.504154 10.603881 9.388788 10.407416 45 H 1.080621 3.394007 2.125333 3.863551 3.378814 46 H 3.383140 1.079584 3.861669 2.140834 3.386958 47 H 2.140117 3.862378 1.080218 3.399824 2.152151 48 H 3.863337 2.141622 3.399978 1.080356 2.150882 31 32 33 34 35 31 C 0.000000 32 H 9.764243 0.000000 33 H 8.371173 3.318620 0.000000 34 H 9.910844 2.561175 1.772613 0.000000 35 H 8.163225 3.051395 4.246447 4.686722 0.000000 36 H 9.900090 2.502383 4.720002 4.512767 1.770725 37 H 8.970825 2.478120 4.894921 4.821613 1.768287 38 H 8.714343 4.021780 2.545178 3.482323 3.454640 39 H 10.416917 4.278824 4.487996 4.651795 3.448860 40 H 13.901432 4.516183 6.118425 4.701595 6.455605 41 H 12.881943 5.766373 6.551577 6.204078 5.486722 42 H 11.965046 4.685937 3.630218 2.540514 6.708247 43 H 6.614180 5.154578 4.596360 5.166536 5.904800 44 H 11.433660 6.842566 4.767265 5.174722 7.103002 45 H 4.570259 6.834455 5.858520 6.893895 6.665198 46 H 4.584524 5.546377 4.580575 6.000834 3.685648 47 H 2.667770 8.937527 7.673824 8.976873 8.131859 48 H 2.667351 8.015418 6.768746 8.332194 5.953018 36 37 38 39 40 36 H 0.000000 37 H 1.767678 0.000000 38 H 3.935573 4.792845 0.000000 39 H 3.062295 4.609433 2.380732 0.000000 40 H 4.977094 6.181354 5.966356 4.938713 0.000000 41 H 4.436850 6.201848 4.705445 2.493247 4.286163 42 H 6.206848 6.988924 4.556932 5.337486 4.234180 43 H 6.830283 5.665707 6.565628 8.234454 9.341352 44 H 7.102167 8.264600 3.738215 4.568615 6.585441 45 H 7.989911 6.770185 7.381706 9.192346 11.158651 46 H 5.410902 4.802454 4.451644 5.925590 9.461374 47 H 9.690536 8.521858 8.767148 10.624946 13.251766 48 H 7.718415 7.075185 6.510526 7.982166 11.878139 41 42 43 44 45 41 H 0.000000 42 H 6.127761 0.000000 43 H 10.392915 7.469151 0.000000 44 H 5.467761 4.156336 9.292054 0.000000 45 H 11.550230 9.157887 2.244039 10.207154 0.000000 46 H 8.379001 8.122453 4.776642 7.799234 4.282110 47 H 13.082072 11.137465 4.688566 11.499747 2.448234 48 H 10.402833 10.324407 6.323715 9.442897 4.943874 46 47 48 46 H 0.000000 47 H 4.941885 0.000000 48 H 2.473587 4.291381 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900903 0.0620264 0.0603177 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3730905030 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3332746037 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125083.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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2011. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 808 239. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2942. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3131 620. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55927188 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 0.000000587 -0.000003445 -0.000002152 2 9 0.000000349 -0.000003289 -0.000000860 3 9 0.000000172 0.000000030 -0.000000477 4 8 -0.000000178 0.000001325 0.000000633 5 7 -0.000000413 -0.000001738 0.000002992 6 7 0.000000450 0.000000176 -0.000001378 7 7 -0.000001233 -0.000000634 0.000003497 8 7 -0.000001241 -0.000002633 0.000004603 9 7 -0.000000447 0.000004827 0.000000376 10 6 0.000000139 -0.000000392 -0.000000043 11 6 0.000000313 -0.000000360 -0.000001813 12 6 -0.000000159 -0.000001713 0.000001397 13 6 -0.000000027 -0.000000161 -0.000000217 14 6 0.000000651 0.000000890 -0.000003149 15 6 0.000000501 -0.000001014 -0.000001618 16 6 0.000000140 -0.000001805 -0.000000363 17 6 -0.000000117 0.000001403 0.000000177 18 6 0.000000153 -0.000000756 -0.000001437 19 6 0.000000382 -0.000001663 -0.000000629 20 6 -0.000000157 0.000001476 0.000000061 21 6 -0.000000346 -0.000002674 0.000003981 22 6 0.000000592 -0.000002405 -0.000001565 23 6 0.000000011 -0.000000001 -0.000000609 24 6 0.000000283 0.000000499 -0.000000951 25 6 -0.000000711 0.000000156 0.000005767 26 6 0.000000218 -0.000000223 -0.000001046 27 6 -0.000000073 0.000002317 -0.000000646 28 6 -0.000000008 0.000000857 -0.000000477 29 6 -0.000000284 0.000003396 -0.000000220 30 6 -0.000000121 0.000002771 -0.000000367 31 6 -0.000000119 0.000003865 0.000000042 32 1 0.000000640 -0.000001805 -0.000002358 33 1 -0.000000263 -0.000001610 0.000001677 34 1 0.000000013 -0.000003229 0.000000755 35 1 0.000000417 0.000002218 -0.000002590 36 1 0.000000612 0.000001349 -0.000003158 37 1 0.000000902 0.000000737 -0.000004422 38 1 -0.000000529 0.000001446 0.000001917 39 1 -0.000000265 0.000002586 0.000000488 40 1 0.000000390 -0.000002899 -0.000001012 41 1 -0.000000244 0.000002768 0.000000244 42 1 -0.000000384 -0.000004169 0.000003078 43 1 0.000000589 -0.000003356 -0.000001710 44 1 -0.000001360 0.000000408 0.000006164 45 1 0.000000406 -0.000001600 -0.000001374 46 1 -0.000000072 0.000002837 -0.000000536 47 1 0.000000170 0.000000372 -0.000000714 48 1 -0.000000331 0.000004863 0.000000044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006164 RMS 0.000001825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000426 RMS 0.000000071 Search for a local minimum. Step number 44 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 44 DE= -6.50D-11 DEPred=-1.66D-11 R= 3.91D+00 Trust test= 3.91D+00 RLast= 1.42D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 ITU= 1 1 1 0 Eigenvalues --- 0.00098 0.00230 0.00298 0.00387 0.00629 Eigenvalues --- 0.00817 0.00990 0.01236 0.01413 0.01609 Eigenvalues --- 0.01744 0.01868 0.01930 0.02115 0.02122 Eigenvalues --- 0.02180 0.02186 0.02199 0.02225 0.02231 Eigenvalues --- 0.02236 0.02242 0.02256 0.02266 0.02285 Eigenvalues --- 0.02299 0.02316 0.02320 0.02333 0.02481 Eigenvalues --- 0.02532 0.02539 0.02941 0.03268 0.03991 Eigenvalues --- 0.04645 0.04972 0.05044 0.05211 0.05579 Eigenvalues --- 0.05670 0.05749 0.06026 0.06393 0.06543 Eigenvalues --- 0.07633 0.08171 0.08537 0.09382 0.12680 Eigenvalues --- 0.14553 0.15471 0.15598 0.15983 0.15989 Eigenvalues --- 0.16001 0.16002 0.16003 0.16004 0.16017 Eigenvalues --- 0.16030 0.16049 0.16072 0.16501 0.17146 Eigenvalues --- 0.17970 0.19533 0.20315 0.21922 0.22162 Eigenvalues --- 0.22462 0.22864 0.23079 0.23855 0.24047 Eigenvalues --- 0.24362 0.24610 0.24732 0.24968 0.25074 Eigenvalues --- 0.25272 0.25834 0.26153 0.27081 0.27804 Eigenvalues --- 0.28556 0.29491 0.29882 0.30353 0.31894 Eigenvalues --- 0.33201 0.33562 0.34064 0.34633 0.34966 Eigenvalues --- 0.35005 0.35062 0.35288 0.35414 0.35866 Eigenvalues --- 0.35933 0.35948 0.35981 0.36021 0.36057 Eigenvalues --- 0.36146 0.36303 0.36445 0.36492 0.36845 Eigenvalues --- 0.37607 0.41728 0.42109 0.42387 0.42962 Eigenvalues --- 0.43526 0.44865 0.45469 0.46364 0.46611 Eigenvalues --- 0.46997 0.47392 0.47945 0.48134 0.48312 Eigenvalues --- 0.48536 0.49653 0.50065 0.51804 0.52430 Eigenvalues --- 0.53539 0.53826 0.55823 0.57453 0.61579 Eigenvalues --- 0.65717 0.66426 1.28711 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-1.22638733D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.76730381D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003908 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29424 -0.00000 0.00000 -0.00000 -0.00000 3.29424 R2 3.23197 0.00000 0.00000 -0.00000 -0.00000 3.23197 R3 2.55482 -0.00000 0.00000 -0.00000 -0.00000 2.55482 R4 2.53272 -0.00000 0.00000 -0.00000 -0.00000 2.53272 R5 2.65782 -0.00000 0.00000 0.00000 0.00000 2.65782 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55153 0.00000 0.00000 -0.00000 -0.00000 2.55153 R8 2.73095 -0.00000 0.00000 -0.00000 -0.00000 2.73095 R9 2.53005 0.00000 0.00000 -0.00000 -0.00000 2.53005 R10 2.44772 0.00000 0.00000 0.00000 0.00000 2.44772 R11 2.59991 -0.00000 0.00000 -0.00000 -0.00000 2.59991 R12 2.49500 0.00000 0.00000 0.00000 0.00000 2.49500 R13 2.49655 0.00000 0.00000 0.00000 0.00000 2.49655 R14 2.55514 -0.00000 0.00000 -0.00000 -0.00000 2.55513 R15 2.19128 -0.00000 0.00000 -0.00000 -0.00000 2.19128 R16 2.93565 -0.00000 0.00000 -0.00000 -0.00000 2.93565 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88452 0.00000 0.00000 0.00000 0.00000 2.88452 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83490 0.00000 0.00000 0.00000 0.00000 2.83490 R21 2.06058 0.00000 0.00000 0.00000 0.00000 2.06058 R22 2.05696 -0.00000 0.00000 0.00000 0.00000 2.05696 R23 2.05125 0.00000 0.00000 0.00000 0.00000 2.05125 R24 2.62683 0.00000 0.00000 0.00000 0.00000 2.62683 R25 2.63089 -0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05731 -0.00000 0.00000 0.00000 0.00000 2.05731 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 0.00000 -0.00000 -0.00000 2.60848 R30 2.62327 0.00000 0.00000 0.00000 0.00000 2.62327 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58624 0.00000 0.00000 0.00000 0.00000 2.58624 R33 2.77128 0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61400 0.00000 0.00000 0.00000 0.00000 2.61400 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 -0.00000 0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 -0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64394 -0.00000 0.00000 0.00000 0.00000 2.64394 R41 2.64322 0.00000 0.00000 -0.00000 -0.00000 2.64322 R42 2.03536 0.00000 0.00000 0.00000 0.00000 2.03536 R43 2.60995 -0.00000 0.00000 -0.00000 -0.00000 2.60995 R44 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R45 2.61162 -0.00000 0.00000 0.00000 0.00000 2.61162 R46 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R47 2.64376 0.00000 0.00000 0.00000 0.00000 2.64376 R48 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64143 0.00000 0.00000 0.00000 0.00000 2.64143 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69603 0.00000 0.00000 0.00000 0.00000 2.69603 A1 1.56030 -0.00000 0.00000 -0.00000 -0.00000 1.56030 A2 1.86446 -0.00000 0.00000 -0.00000 -0.00000 1.86446 A3 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A4 1.91283 -0.00000 0.00000 0.00000 0.00000 1.91283 A5 2.26839 -0.00000 0.00000 0.00000 0.00000 2.26839 A6 1.95332 -0.00000 0.00000 -0.00000 -0.00000 1.95332 A7 1.79044 -0.00000 0.00000 0.00000 0.00000 1.79044 A8 1.79170 0.00000 0.00000 0.00000 0.00000 1.79170 A9 1.87202 -0.00000 0.00000 0.00000 0.00000 1.87202 A10 1.89700 0.00000 0.00000 -0.00000 -0.00000 1.89700 A11 1.92941 -0.00000 0.00000 -0.00000 -0.00000 1.92941 A12 1.92145 -0.00000 0.00000 -0.00000 -0.00000 1.92145 A13 1.91215 0.00000 0.00000 0.00000 0.00000 1.91215 A14 1.93090 0.00000 0.00000 0.00000 0.00000 1.93090 A15 1.93901 0.00000 0.00000 0.00000 0.00000 1.93901 A16 1.94823 -0.00000 0.00000 0.00000 0.00000 1.94823 A17 1.85396 0.00000 0.00000 -0.00000 -0.00000 1.85396 A18 1.92368 0.00000 0.00000 0.00000 0.00000 1.92368 A19 1.91271 -0.00000 0.00000 0.00000 0.00000 1.91271 A20 1.88398 -0.00000 0.00000 -0.00000 -0.00000 1.88398 A21 1.92838 0.00000 0.00000 0.00000 0.00000 1.92838 A22 1.90165 -0.00000 0.00000 0.00000 0.00000 1.90165 A23 1.88102 -0.00000 0.00000 -0.00000 -0.00000 1.88102 A24 1.89118 -0.00000 0.00000 -0.00000 -0.00000 1.89118 A25 1.95426 -0.00000 0.00000 -0.00000 -0.00000 1.95426 A26 1.90677 0.00000 0.00000 -0.00000 -0.00000 1.90677 A27 2.13823 0.00000 0.00000 0.00000 0.00000 2.13823 A28 2.11114 -0.00000 0.00000 -0.00000 -0.00000 2.11114 A29 2.03381 -0.00000 0.00000 0.00000 0.00000 2.03381 A30 1.91715 -0.00000 0.00000 -0.00000 -0.00000 1.91715 A31 1.93000 -0.00000 0.00000 -0.00000 -0.00000 1.93000 A32 1.92166 0.00000 0.00000 0.00000 0.00000 1.92166 A33 1.90157 0.00000 0.00000 -0.00000 -0.00000 1.90157 A34 1.89802 0.00000 0.00000 0.00000 0.00000 1.89802 A35 1.89490 0.00000 0.00000 0.00000 0.00000 1.89490 A36 1.98687 0.00000 0.00000 0.00000 0.00000 1.98687 A37 2.11705 -0.00000 0.00000 -0.00000 -0.00000 2.11705 A38 2.17925 0.00000 0.00000 0.00000 0.00000 2.17925 A39 2.07531 0.00000 0.00000 -0.00000 -0.00000 2.07531 A40 2.04814 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2.10744 A59 2.25153 -0.00000 0.00000 0.00000 0.00000 2.25153 A60 2.06725 -0.00000 0.00000 -0.00000 -0.00000 2.06725 A61 2.08313 0.00000 0.00000 0.00000 0.00000 2.08313 A62 2.13281 -0.00000 0.00000 -0.00000 -0.00000 2.13281 A63 2.12401 -0.00000 0.00000 0.00000 0.00000 2.12401 A64 2.08449 -0.00000 0.00000 0.00000 0.00000 2.08449 A65 2.07468 0.00000 0.00000 -0.00000 -0.00000 2.07468 A66 2.00367 -0.00000 0.00000 -0.00000 -0.00000 2.00367 A67 2.12316 -0.00000 0.00000 -0.00000 -0.00000 2.12316 A68 2.15634 0.00000 0.00000 0.00000 0.00000 2.15634 A69 2.10856 0.00000 0.00000 0.00000 0.00000 2.10856 A70 2.09971 0.00000 0.00000 0.00000 0.00000 2.09971 A71 2.07490 -0.00000 0.00000 -0.00000 -0.00000 2.07490 A72 2.10904 -0.00000 0.00000 0.00000 0.00000 2.10904 A73 2.07365 -0.00000 0.00000 -0.00000 -0.00000 2.07365 A74 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A75 2.09042 -0.00000 0.00000 0.00000 0.00000 2.09042 A76 2.09974 0.00000 0.00000 0.00000 0.00000 2.09975 A77 2.09302 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.00059 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000205 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-3.035158D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746891 -1.564144 2.599590 2 9 0 -3.557586 -0.955813 1.729734 3 9 0 -6.923201 -0.957223 -1.512974 4 8 0 -0.782843 0.323484 -1.210059 5 7 0 -2.190899 1.985912 0.815891 6 7 0 1.565310 -1.041176 0.233471 7 7 0 -1.983119 2.729345 -0.291902 8 7 0 -3.806822 3.454476 0.811470 9 7 0 8.667541 0.760216 -1.745532 10 6 0 -1.504056 -0.181388 -0.113210 11 6 0 -0.862955 -1.542770 0.272707 12 6 0 -1.381214 0.814026 1.059957 13 6 0 -2.968626 -0.393987 -0.487101 14 6 0 -0.774575 -2.470495 -0.935697 15 6 0 0.493555 -1.360729 0.886898 16 6 0 -3.929622 -0.773398 0.442843 17 6 0 -3.407220 -0.212894 -1.795948 18 6 0 2.658496 -0.932433 1.061714 19 6 0 -5.260533 -0.969391 0.133601 20 6 0 -4.733934 -0.399038 -2.159549 21 6 0 -3.286705 2.421435 1.449952 22 6 0 2.399186 -1.179562 2.382584 23 6 0 -5.637093 -0.774499 -1.183084 24 6 0 3.955956 -0.572925 0.480367 25 6 0 -2.977225 3.597042 -0.246675 26 6 0 5.120929 -0.527745 1.253876 27 6 0 4.037548 -0.266593 -0.881966 28 6 0 6.333083 -0.184543 0.687833 29 6 0 5.244996 0.077227 -1.459730 30 6 0 6.401468 0.120422 -0.675827 31 6 0 7.651558 0.473550 -1.265728 32 1 0 -1.516167 -1.984548 1.025794 33 1 0 -0.338944 1.115947 1.145645 34 1 0 -1.705538 0.376903 1.999103 35 1 0 -0.101742 -2.047467 -1.677252 36 1 0 -1.756316 -2.606967 -1.386021 37 1 0 -0.393782 -3.444132 -0.632800 38 1 0 -1.027187 1.259515 -1.300505 39 1 0 -2.679521 0.075293 -2.539578 40 1 0 -5.971722 -1.259388 0.891300 41 1 0 -5.066868 -0.257680 -3.176748 42 1 0 -3.654069 1.967711 2.355132 43 1 0 3.073908 -1.158363 3.220848 44 1 0 -3.099289 4.356419 -1.000673 45 1 0 5.085750 -0.766874 2.307120 46 1 0 3.138020 -0.301581 -1.477892 47 1 0 7.227680 -0.153298 1.292473 48 1 0 5.299091 0.312939 -2.512671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433423 0.000000 3 F 8.724210 4.673598 0.000000 4 O 4.518479 4.240069 6.279806 0.000000 5 N 4.941162 3.369969 6.039895 2.975023 0.000000 6 N 2.557699 5.337617 8.666714 3.075695 4.859175 7 N 5.852156 4.488468 6.283805 2.841099 1.350211 8 N 7.008581 4.511760 5.880301 4.799389 2.183554 9 N 9.328421 12.824819 15.686775 9.475613 11.223588 10 C 3.786562 2.865862 5.650521 1.406457 2.456048 11 C 2.829566 3.119052 6.344928 2.384935 3.809210 12 C 3.543302 2.884013 6.361676 2.398260 1.445155 13 C 4.970110 2.361542 4.124113 2.411447 2.822511 14 C 3.954059 4.140524 6.358368 2.807429 4.993355 15 C 1.743236 4.157653 7.805797 2.977078 4.290843 16 C 5.210241 1.351953 3.580576 3.719872 3.282698 17 C 6.197037 3.606242 3.605027 2.741956 3.624346 18 C 2.533447 6.251918 9.921620 4.310579 5.665138 19 C 6.521040 2.334063 2.340048 4.850428 4.315320 20 C 7.351619 4.101258 2.350004 4.127310 4.583476 21 C 5.785879 3.399627 5.780862 4.212645 1.338844 22 C 1.710285 5.996617 10.106023 5.029070 5.791687 23 C 7.462399 3.583536 1.340257 4.976950 4.846857 24 C 3.971363 7.626326 11.066939 5.110509 6.666637 25 C 6.971951 4.997149 6.157561 4.057044 2.084010 26 C 4.692257 8.702087 12.365313 6.453688 7.744232 27 C 4.963195 8.061146 11.000598 4.867444 6.837401 28 C 6.063304 9.975257 13.459927 7.382173 8.796905 29 C 6.277350 9.419412 12.212204 6.038031 8.007126 30 C 6.748360 10.301834 13.394362 7.207008 8.918186 31 C 8.171126 11.690201 14.646905 8.435920 10.173216 32 H 2.788370 2.391907 6.061085 3.296030 4.032849 33 H 3.236646 3.872081 7.397211 2.524755 2.072514 34 H 3.184753 2.297558 6.429509 3.339602 2.055353 35 H 4.386930 4.974145 6.909986 2.510692 5.181551 36 H 4.820645 3.959648 5.425354 3.092920 5.111928 37 H 3.909455 4.667222 7.042211 3.831387 5.900315 38 H 5.131388 4.526914 6.302543 0.971617 2.522105 39 H 6.390548 4.478974 4.486515 2.329508 3.892093 40 H 6.939084 2.573554 2.603296 5.817702 4.983200 41 H 8.298958 5.180626 2.589107 4.749577 5.407963 42 H 5.648204 2.991225 5.848480 4.863950 2.123785 43 H 2.442463 6.800086 11.063079 6.058328 6.586993 44 H 7.925153 5.990406 6.566547 4.655570 3.121599 45 H 4.421185 8.664661 12.603343 6.928190 7.921566 46 H 4.892589 7.453055 10.082622 3.979398 6.236300 47 H 6.760153 10.823918 14.448677 8.405859 9.670211 48 H 7.097970 9.901943 12.328711 6.219874 8.365292 6 7 8 9 10 6 N 0.000000 7 N 5.204248 0.000000 8 N 7.028853 2.251474 0.000000 9 N 7.589675 10.928270 13.015645 0.000000 10 C 3.206311 2.955300 4.401962 10.344684 0.000000 11 C 2.479840 4.452473 5.824868 10.010364 1.553481 12 C 3.578667 2.420384 3.594063 10.433175 1.543458 13 C 4.636233 3.280934 4.147231 11.760792 1.526420 14 C 2.980766 5.377117 6.881307 10.012336 2.539416 15 C 1.295276 4.924651 6.456402 8.845459 2.526165 16 C 5.505435 4.074055 4.245689 12.877479 2.557936 17 C 5.434211 3.598192 4.517512 12.114014 2.540597 18 C 1.375815 6.065104 7.817156 6.845021 4.389915 19 C 6.826951 4.960155 4.705675 14.160294 3.846164 20 C 6.769000 4.565289 4.953388 13.457890 3.829750 21 C 6.083712 2.197316 1.321118 12.484981 3.520796 22 C 2.309369 6.452677 7.902990 7.752184 4.739266 23 C 7.345226 5.140297 5.021192 14.397717 4.310267 24 C 2.448552 6.839152 8.751589 5.378748 5.506121 25 C 6.509857 1.320299 1.352119 12.078689 4.057656 26 C 3.734604 7.966528 9.785629 4.820140 6.773427 27 C 2.820664 6.750723 8.845802 4.820469 5.595322 28 C 4.865380 8.866219 10.773830 3.501932 7.877971 29 C 4.202124 7.787375 9.924695 3.501710 6.886922 30 C 5.056141 8.789493 10.841455 2.586251 7.931263 31 C 6.448597 9.943036 12.020613 1.159574 9.251081 32 H 3.318618 4.916823 5.905591 10.905132 2.132805 33 H 3.018514 2.715310 4.196018 9.465845 2.150647 34 H 3.978298 3.295412 3.911179 11.034945 2.194117 35 H 2.728103 5.317584 7.084682 9.208045 2.809797 36 H 4.013434 5.452042 6.765695 10.960108 2.750839 37 H 3.219109 6.383888 7.831063 10.050985 3.485424 38 H 3.790423 2.022743 4.123671 9.717773 1.926987 39 H 5.191811 3.546972 4.890726 11.395414 2.708296 40 H 7.568831 5.763584 5.187839 15.011320 4.704377 41 H 7.498616 5.172442 5.592289 13.846245 4.699437 42 H 6.387235 3.221637 2.148650 13.042069 3.915852 43 H 3.348734 7.281979 8.627156 7.722345 5.747014 44 H 7.239864 2.096559 2.144287 12.326629 4.891222 45 H 4.094968 8.303456 9.956636 5.620073 7.044596 46 H 2.439095 6.067879 8.220704 5.636901 4.840008 47 H 5.828572 9.780527 11.619278 3.483845 8.844204 48 H 4.828669 7.987579 10.190035 3.483535 7.230808 11 12 13 14 15 11 C 0.000000 12 C 2.538276 0.000000 13 C 2.516121 2.524394 0.000000 14 C 1.526016 3.890851 3.054011 0.000000 15 C 1.500162 2.876503 3.848267 2.482254 0.000000 16 C 3.166280 3.065147 1.390058 3.838598 4.484042 17 C 3.538530 3.649036 1.392207 3.573180 4.871471 18 C 3.660008 4.401066 5.861165 4.259256 2.213813 19 C 4.436982 4.368962 2.443194 4.849797 5.816367 20 C 4.712587 4.803902 2.431752 4.633063 6.126363 21 C 4.793265 2.523243 3.432194 5.994422 5.377003 22 C 3.901931 4.473831 6.137233 4.769723 2.429265 23 C 5.049947 5.066276 2.783864 5.155743 6.497178 24 C 4.919921 5.544812 6.994130 5.289984 3.574091 25 C 5.581896 3.464060 3.998274 6.491642 6.157174 26 C 6.148157 6.641974 8.275856 6.582209 4.716050 27 C 5.193922 5.856773 7.018449 5.293071 4.109246 28 C 7.334853 7.787553 9.377959 7.640695 5.960128 29 C 6.552312 7.127296 8.284421 6.557494 5.490954 30 C 7.512507 8.004010 9.386101 7.633870 6.288033 31 C 8.884214 9.333579 10.683969 8.931743 7.696453 32 H 1.090410 2.802034 2.632180 2.152568 2.108892 33 H 2.846996 1.088497 3.443979 4.169452 2.625630 34 H 2.715793 1.085477 2.893247 4.193736 3.015357 35 H 2.153254 4.161430 3.517026 1.086995 2.720450 36 H 2.163790 4.222168 2.678625 1.088683 3.432373 37 H 2.157602 4.687469 3.994300 1.088448 2.727163 38 H 3.217883 2.428081 2.676730 3.756311 3.736719 39 H 3.718466 3.897176 2.125198 3.561220 4.885827 40 H 5.153879 5.039867 3.415772 5.640482 6.466072 41 H 5.587762 5.716840 3.414000 5.323780 6.974828 42 H 4.944723 2.859080 3.758423 6.230467 5.516975 43 H 4.933375 5.329904 7.130594 5.814583 3.485183 44 H 6.436079 4.443706 4.779873 7.212161 7.011222 45 H 6.334662 6.773204 8.533446 6.910977 4.843342 46 H 4.540148 5.301767 6.187191 4.506280 3.702327 47 H 8.272178 8.666189 10.353235 8.623817 6.853527 48 H 7.012332 7.592182 8.541535 6.864675 6.119756 16 17 18 19 20 16 C 0.000000 17 C 2.366274 0.000000 18 C 6.619032 6.743655 0.000000 19 C 1.380350 2.780327 7.973316 0.000000 20 C 2.749455 1.388173 8.081402 2.420981 0.000000 21 C 3.410948 4.182114 6.837000 4.138415 4.803960 22 C 6.631846 7.218652 1.368581 7.985824 8.492443 23 C 2.357773 2.379777 8.595397 1.383271 1.382083 24 C 7.888215 7.715413 1.466497 9.231527 9.083698 25 C 4.525841 4.135305 7.347746 5.119611 4.765896 26 C 9.090137 9.062554 2.502853 10.451068 10.430070 27 C 8.092451 7.500855 2.474474 9.379745 8.865024 28 C 10.282503 10.052038 3.768516 11.633360 11.429455 29 C 9.408345 8.663605 3.750610 10.677090 10.014770 30 C 10.429849 9.878063 4.258802 11.740746 11.245819 31 C 11.772757 11.092741 5.685459 13.067604 12.448322 32 H 2.762513 3.831066 4.305351 3.980807 4.797319 33 H 4.117830 4.453438 3.631467 5.440120 5.703983 34 H 2.948167 4.200714 4.651650 4.234453 5.202658 35 H 4.557490 3.782318 4.045263 5.572661 4.940357 36 H 3.380825 2.936854 5.318461 4.155772 3.786754 37 H 4.559824 4.568876 4.300746 5.513345 5.517289 38 H 3.949193 2.842184 4.895812 4.994587 4.150750 39 H 3.343331 1.079621 6.517610 3.859906 2.142434 40 H 2.146503 3.859161 8.638090 1.078886 3.402940 41 H 3.828933 2.159408 8.837482 3.391526 1.079593 42 H 3.353574 4.695471 7.066275 4.017773 5.210562 43 H 7.544199 8.250283 2.210310 8.889865 9.512499 44 H 5.393348 4.648215 8.085634 5.858481 5.160370 45 H 9.206113 9.448418 2.733132 10.574061 10.794102 46 H 7.339169 6.553563 2.660360 8.577795 7.902013 47 H 11.206774 11.074430 4.640878 12.568391 12.452190 48 H 9.751120 8.751574 4.615184 10.961423 10.064452 21 22 23 24 25 21 C 0.000000 22 C 6.794582 0.000000 23 C 4.761428 8.801127 0.000000 24 C 7.896988 2.531792 9.738290 0.000000 25 C 2.087192 7.657333 5.202127 8.123190 0.000000 26 C 8.912038 3.017736 11.033345 1.399114 9.211169 27 C 8.142974 3.764975 9.692643 1.398731 8.033574 28 C 9.995612 4.397475 12.129859 2.417564 10.092350 29 C 9.314047 4.943838 10.918875 2.418326 9.025825 30 C 10.182057 5.202125 12.082431 2.792498 10.011540 31 C 11.437428 6.605329 13.347385 4.219174 11.125003 32 H 4.767326 4.221241 4.829636 5.677526 5.908300 33 H 3.238240 3.781103 6.088280 4.662730 3.880066 34 H 2.642304 4.406632 5.187404 5.938118 4.126743 35 H 6.316207 4.846666 5.701294 4.826438 6.494261 36 H 5.972408 5.788615 4.296458 6.344350 6.424831 37 H 6.863799 4.692706 5.909489 5.329464 7.510087 38 H 3.744395 5.590553 5.040063 5.600094 3.221372 39 H 4.667912 7.183009 3.362953 7.319140 4.212926 40 H 4.590193 8.503082 2.156423 9.959864 5.817810 41 H 5.634979 9.354036 2.137044 9.740904 5.273595 42 H 1.077114 6.822608 4.896027 8.239057 3.143603 43 H 7.510554 1.076283 9.768495 2.937854 8.441197 44 H 3.128074 8.504513 5.727132 8.733178 1.077064 45 H 8.999892 2.719124 11.276566 2.156636 9.517206 46 H 7.567310 4.027407 8.792791 2.139491 7.356044 47 H 10.826188 5.055286 13.115512 3.397026 10.980625 48 H 9.688345 5.882222 11.070251 3.398094 9.187898 26 27 28 29 30 26 C 0.000000 27 C 2.409095 0.000000 28 C 1.381126 2.782172 0.000000 29 C 2.782992 1.382010 2.421670 0.000000 30 C 2.404923 2.404244 1.399017 1.397783 0.000000 31 C 3.708784 3.708928 2.447011 2.446681 1.426677 32 H 6.798922 6.118388 8.060084 7.492802 8.367518 33 H 5.702951 5.017600 6.812988 6.248784 7.052800 34 H 6.926356 6.457375 8.164195 7.769380 8.540760 35 H 6.178783 4.575775 7.104300 5.757538 6.927795 36 H 7.654327 6.268994 8.695250 7.498579 8.630902 37 H 6.517431 5.458528 7.590764 6.699224 7.673547 38 H 6.893366 5.306197 7.759662 6.384625 7.541397 39 H 8.694882 6.927018 9.576572 7.997753 9.270381 40 H 11.122665 10.213501 12.353336 11.538139 12.548131 41 H 11.112811 9.389169 12.037408 10.459199 11.743947 42 H 9.189160 8.638976 10.351583 9.865113 10.663630 43 H 2.908084 4.307777 4.241075 5.305480 5.281290 44 H 9.823952 8.504162 10.603821 9.388786 10.407381 45 H 1.080621 3.394007 2.125333 3.863551 3.378813 46 H 3.383140 1.079584 3.861669 2.140834 3.386958 47 H 2.140117 3.862378 1.080218 3.399824 2.152151 48 H 3.863337 2.141622 3.399978 1.080356 2.150882 31 32 33 34 35 31 C 0.000000 32 H 9.764246 0.000000 33 H 8.371112 3.318628 0.000000 34 H 9.910788 2.561180 1.772614 0.000000 35 H 8.163243 3.051395 4.246434 4.686717 0.000000 36 H 9.900108 2.502384 4.719997 4.512773 1.770725 37 H 8.970860 2.478119 4.894916 4.821611 1.768287 38 H 8.714331 4.021780 2.545180 3.482325 3.454637 39 H 10.416933 4.278810 4.487999 4.651800 3.448864 40 H 13.901424 4.516183 6.118423 4.701595 6.455632 41 H 12.881966 5.766359 6.551580 6.204085 5.486738 42 H 11.964963 4.685948 3.630209 2.540512 6.708263 43 H 6.614181 5.154574 4.596359 5.166508 5.904798 44 H 11.433619 6.842565 4.767268 5.174722 7.103013 45 H 4.570258 6.834460 5.858442 6.893816 6.665225 46 H 4.584525 5.546376 4.580569 6.000825 3.685637 47 H 2.667771 8.937531 7.673744 8.976794 8.131886 48 H 2.667351 8.015418 6.768717 8.332168 5.953020 36 37 38 39 40 36 H 0.000000 37 H 1.767678 0.000000 38 H 3.935559 4.792842 0.000000 39 H 3.062274 4.609421 2.380733 0.000000 40 H 4.977129 6.181376 5.966348 4.938713 0.000000 41 H 4.436846 6.201845 4.705442 2.493247 4.286163 42 H 6.206881 6.988939 4.556944 5.337525 4.234205 43 H 6.830282 5.665706 6.565649 8.234462 9.341329 44 H 7.102169 8.264605 3.738224 4.568640 6.585417 45 H 7.989938 6.770238 7.381681 9.192343 11.158621 46 H 5.410893 4.802440 4.451678 5.925622 9.461388 47 H 9.690562 8.521910 8.767121 10.624947 13.251739 48 H 7.718417 7.075190 6.510541 7.982196 11.878151 41 42 43 44 45 41 H 0.000000 42 H 6.127811 0.000000 43 H 10.392915 7.469101 0.000000 44 H 5.467776 4.156337 9.292062 0.000000 45 H 11.550227 9.157767 2.244031 10.207080 0.000000 46 H 8.379035 8.122453 4.776646 7.799277 4.282110 47 H 13.082077 11.137342 4.688562 11.499668 2.448234 48 H 10.402870 10.324381 6.323718 9.442916 4.943874 46 47 48 46 H 0.000000 47 H 4.941885 0.000000 48 H 2.473587 4.291380 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900900 0.0620266 0.0603177 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3736617958 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3338459111 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125083.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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 238. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3632 238. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3266. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3328 2931. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55927188 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 0.000000673 -0.000003135 -0.000001960 2 9 0.000000449 -0.000003362 -0.000000825 3 9 0.000000108 0.000000028 -0.000000529 4 8 -0.000000187 0.000001374 0.000000589 5 7 -0.000000607 -0.000001853 0.000002859 6 7 0.000000284 0.000000097 -0.000001421 7 7 -0.000000377 0.000000272 0.000004329 8 7 -0.000000605 -0.000001754 0.000005417 9 7 -0.000000374 0.000004785 0.000000353 10 6 -0.000000005 -0.000000225 0.000000101 11 6 0.000000468 -0.000000735 -0.000001861 12 6 -0.000000184 -0.000001837 0.000001334 13 6 0.000000072 -0.000000222 -0.000000118 14 6 0.000000566 0.000001056 -0.000003094 15 6 0.000000385 -0.000001035 -0.000001731 16 6 0.000000187 -0.000001713 -0.000000588 17 6 -0.000000132 0.000001408 0.000000115 18 6 0.000000335 -0.000000597 -0.000001290 19 6 0.000000265 -0.000001690 -0.000000706 20 6 -0.000000116 0.000001514 0.000000018 21 6 -0.000000778 -0.000002979 0.000003453 22 6 0.000000535 -0.000002555 -0.000001691 23 6 0.000000113 -0.000000065 -0.000000337 24 6 0.000000151 0.000000473 -0.000000985 25 6 -0.000001624 -0.000001168 0.000004762 26 6 0.000000267 -0.000000205 -0.000001006 27 6 -0.000000011 0.000002356 -0.000000632 28 6 0.000000143 0.000000889 -0.000000707 29 6 -0.000000191 0.000003464 -0.000000244 30 6 -0.000000127 0.000002710 -0.000000254 31 6 -0.000000346 0.000003886 0.000000117 32 1 0.000000615 -0.000001818 -0.000002386 33 1 -0.000000237 -0.000001636 0.000001665 34 1 0.000000037 -0.000003115 0.000000754 35 1 0.000000406 0.000002185 -0.000002588 36 1 0.000000597 0.000001333 -0.000003190 37 1 0.000000896 0.000000724 -0.000004417 38 1 -0.000000542 0.000001423 0.000001900 39 1 -0.000000277 0.000002622 0.000000468 40 1 0.000000420 -0.000002906 -0.000001017 41 1 -0.000000234 0.000002777 0.000000221 42 1 -0.000000384 -0.000004187 0.000003084 43 1 0.000000598 -0.000003449 -0.000001681 44 1 -0.000001340 0.000000439 0.000006236 45 1 0.000000395 -0.000001641 -0.000001321 46 1 -0.000000048 0.000002880 -0.000000547 47 1 0.000000111 0.000000323 -0.000000714 48 1 -0.000000350 0.000004865 0.000000068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006236 RMS 0.000001824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000411 RMS 0.000000056 Search for a local minimum. Step number 45 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 45 DE= 5.05D-11 DEPred=-3.04D-11 R=-1.66D+00 Trust test=-1.66D+00 RLast= 1.36D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 ITU= 1 1 1 1 0 Eigenvalues --- 0.00091 0.00221 0.00294 0.00392 0.00626 Eigenvalues --- 0.00834 0.00996 0.01266 0.01419 0.01609 Eigenvalues --- 0.01762 0.01868 0.01931 0.02117 0.02122 Eigenvalues --- 0.02180 0.02187 0.02198 0.02224 0.02230 Eigenvalues --- 0.02235 0.02242 0.02256 0.02266 0.02285 Eigenvalues --- 0.02299 0.02316 0.02320 0.02333 0.02483 Eigenvalues --- 0.02531 0.02540 0.03138 0.03257 0.03993 Eigenvalues --- 0.04673 0.04973 0.05055 0.05224 0.05580 Eigenvalues --- 0.05670 0.05749 0.06030 0.06414 0.06563 Eigenvalues --- 0.07635 0.08152 0.08596 0.09387 0.12683 Eigenvalues --- 0.14685 0.15434 0.15595 0.15981 0.15988 Eigenvalues --- 0.16001 0.16002 0.16003 0.16005 0.16018 Eigenvalues --- 0.16037 0.16061 0.16075 0.16547 0.17139 Eigenvalues --- 0.17981 0.19527 0.20295 0.21883 0.22208 Eigenvalues --- 0.22508 0.22855 0.23129 0.23900 0.24086 Eigenvalues --- 0.24382 0.24593 0.24740 0.24968 0.25074 Eigenvalues --- 0.25264 0.25839 0.26242 0.27075 0.27856 Eigenvalues --- 0.28586 0.29488 0.29834 0.30319 0.31957 Eigenvalues --- 0.33165 0.33565 0.34106 0.34623 0.34971 Eigenvalues --- 0.35008 0.35062 0.35307 0.35422 0.35893 Eigenvalues --- 0.35934 0.35949 0.35979 0.36023 0.36062 Eigenvalues --- 0.36152 0.36309 0.36446 0.36502 0.36869 Eigenvalues --- 0.37611 0.41764 0.42085 0.42407 0.42963 Eigenvalues --- 0.43527 0.44880 0.45422 0.46364 0.46776 Eigenvalues --- 0.47025 0.47389 0.48028 0.48149 0.48322 Eigenvalues --- 0.48573 0.49754 0.50151 0.51851 0.52404 Eigenvalues --- 0.53556 0.53821 0.55891 0.57447 0.61596 Eigenvalues --- 0.65744 0.66330 1.28801 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-8.96785547D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.55296 0.44704 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001865 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29424 0.00000 0.00000 -0.00000 0.00000 3.29424 R2 3.23197 0.00000 0.00000 0.00000 0.00000 3.23197 R3 2.55482 0.00000 0.00000 -0.00000 -0.00000 2.55482 R4 2.53272 0.00000 0.00000 -0.00000 -0.00000 2.53272 R5 2.65782 0.00000 -0.00000 0.00000 0.00000 2.65782 R6 1.83609 0.00000 -0.00000 0.00000 0.00000 1.83609 R7 2.55153 -0.00000 0.00000 -0.00000 0.00000 2.55153 R8 2.73095 0.00000 0.00000 -0.00000 -0.00000 2.73095 R9 2.53005 0.00000 0.00000 -0.00000 0.00000 2.53005 R10 2.44772 0.00000 -0.00000 0.00000 0.00000 2.44772 R11 2.59991 0.00000 0.00000 -0.00000 -0.00000 2.59991 R12 2.49500 -0.00000 -0.00000 0.00000 -0.00000 2.49500 R13 2.49655 -0.00000 -0.00000 0.00000 -0.00000 2.49655 R14 2.55513 -0.00000 0.00000 -0.00000 -0.00000 2.55513 R15 2.19128 0.00000 0.00000 0.00000 0.00000 2.19128 R16 2.93565 0.00000 0.00000 -0.00000 0.00000 2.93565 R17 2.91671 0.00000 -0.00000 0.00000 0.00000 2.91671 R18 2.88452 -0.00000 -0.00000 0.00000 0.00000 2.88452 R19 2.88375 -0.00000 -0.00000 0.00000 0.00000 2.88375 R20 2.83490 0.00000 -0.00000 0.00000 0.00000 2.83490 R21 2.06058 0.00000 -0.00000 0.00000 -0.00000 2.06058 R22 2.05696 0.00000 -0.00000 0.00000 -0.00000 2.05696 R23 2.05125 -0.00000 -0.00000 -0.00000 -0.00000 2.05125 R24 2.62683 -0.00000 -0.00000 0.00000 0.00000 2.62683 R25 2.63089 0.00000 0.00000 -0.00000 0.00000 2.63089 R26 2.05412 -0.00000 -0.00000 0.00000 0.00000 2.05412 R27 2.05731 0.00000 -0.00000 -0.00000 -0.00000 2.05731 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 0.00000 -0.00000 -0.00000 2.60848 R30 2.62327 0.00000 -0.00000 0.00000 0.00000 2.62327 R31 2.04019 0.00000 0.00000 -0.00000 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0.00000 0.00000 -3.14099 D115 3.13998 0.00000 0.00000 -0.00000 0.00000 3.13998 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00024 -0.00000 -0.00000 -0.00000 -0.00000 0.00024 D118 -3.13993 0.00000 0.00000 -0.00000 0.00000 -3.13993 D119 3.13898 -0.00000 -0.00000 -0.00000 -0.00000 3.13897 D120 -0.00120 0.00000 -0.00000 -0.00000 -0.00000 -0.00120 D121 0.00059 -0.00000 0.00000 0.00000 0.00000 0.00059 D122 3.14076 -0.00000 -0.00000 0.00000 -0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D124 -0.00142 -0.00000 -0.00000 -0.00000 -0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000120 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.589364D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746894 -1.564133 2.599598 2 9 0 -3.557589 -0.955813 1.729734 3 9 0 -6.923196 -0.957231 -1.512981 4 8 0 -0.782840 0.323483 -1.210054 5 7 0 -2.190903 1.985915 0.815888 6 7 0 1.565311 -1.041175 0.233477 7 7 0 -1.983119 2.729346 -0.291905 8 7 0 -3.806828 3.454477 0.811455 9 7 0 8.667538 0.760214 -1.745540 10 6 0 -1.504056 -0.181387 -0.113205 11 6 0 -0.862954 -1.542767 0.272716 12 6 0 -1.381218 0.814031 1.059959 13 6 0 -2.968624 -0.393988 -0.487100 14 6 0 -0.774573 -2.470496 -0.935685 15 6 0 0.493556 -1.360724 0.886906 16 6 0 -3.929622 -0.773399 0.442842 17 6 0 -3.407216 -0.212897 -1.795949 18 6 0 2.658498 -0.932431 1.061718 19 6 0 -5.260531 -0.969395 0.133598 20 6 0 -4.733928 -0.399043 -2.159551 21 6 0 -3.286713 2.421438 1.449941 22 6 0 2.399190 -1.179556 2.382589 23 6 0 -5.637089 -0.774505 -1.183088 24 6 0 3.955957 -0.572925 0.480368 25 6 0 -2.977228 3.597039 -0.246688 26 6 0 5.120938 -0.527780 1.253868 27 6 0 4.037541 -0.266560 -0.881959 28 6 0 6.333090 -0.184578 0.687822 29 6 0 5.244987 0.077260 -1.459725 30 6 0 6.401467 0.120421 -0.675831 31 6 0 7.651556 0.473548 -1.265734 32 1 0 -1.516167 -1.984543 1.025804 33 1 0 -0.338948 1.115953 1.145651 34 1 0 -1.705546 0.376909 1.999106 35 1 0 -0.101741 -2.047470 -1.677241 36 1 0 -1.756314 -2.606970 -1.386009 37 1 0 -0.393780 -3.444132 -0.632785 38 1 0 -1.027185 1.259514 -1.300503 39 1 0 -2.679516 0.075291 -2.539577 40 1 0 -5.971722 -1.259393 0.891295 41 1 0 -5.066860 -0.257686 -3.176751 42 1 0 -3.654080 1.967716 2.355122 43 1 0 3.073912 -1.158353 3.220852 44 1 0 -3.099290 4.356414 -1.000688 45 1 0 5.085766 -0.766937 2.307105 46 1 0 3.138006 -0.301522 -1.477877 47 1 0 7.227694 -0.153360 1.292454 48 1 0 5.299076 0.312998 -2.512660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433428 0.000000 3 F 8.724214 4.673598 0.000000 4 O 4.518477 4.240069 6.279806 0.000000 5 N 4.941165 3.369972 6.039895 2.975022 0.000000 6 N 2.557699 5.337618 8.666712 3.075693 4.859178 7 N 5.852155 4.488473 6.283808 2.841099 1.350211 8 N 7.008586 4.511764 5.880299 4.799387 2.183554 9 N 9.328420 12.824820 15.686768 9.475607 11.223591 10 C 3.786563 2.865861 5.650521 1.406457 2.456048 11 C 2.829566 3.119050 6.344927 2.384935 3.809210 12 C 3.543305 2.884014 6.361675 2.398260 1.445155 13 C 4.970113 2.361542 4.124113 2.411448 2.822511 14 C 3.954060 4.140519 6.358364 2.807430 4.993354 15 C 1.743236 4.157654 7.805797 2.977076 4.290845 16 C 5.210245 1.351953 3.580576 3.719872 3.282700 17 C 6.197039 3.606242 3.605027 2.741956 3.624345 18 C 2.533447 6.251922 9.921620 4.310577 5.665144 19 C 6.521045 2.334063 2.340048 4.850428 4.315321 20 C 7.351622 4.101258 2.350004 4.127310 4.583475 21 C 5.785885 3.399630 5.780859 4.212644 1.338844 22 C 1.710285 5.996623 10.106026 5.029068 5.791693 23 C 7.462403 3.583536 1.340257 4.976950 4.846857 24 C 3.971362 7.626329 11.066937 5.110506 6.666642 25 C 6.971953 4.997152 6.157560 4.057041 2.084010 26 C 4.692257 8.702097 12.365316 6.453693 7.744256 27 C 4.963194 8.061141 11.000589 4.867430 6.837385 28 C 6.063304 9.975265 13.459928 7.382177 8.796925 29 C 6.277350 9.419407 12.212194 6.038018 8.007111 30 C 6.748360 10.301835 13.394357 7.207003 8.918189 31 C 8.171126 11.690202 14.646899 8.435915 10.173219 32 H 2.788372 2.391904 6.061086 3.296030 4.032848 33 H 3.236645 3.872081 7.397211 2.524756 2.072514 34 H 3.184759 2.297558 6.429507 3.339602 2.055353 35 H 4.386930 4.974141 6.909981 2.510693 5.181552 36 H 4.820646 3.959642 5.425350 3.092922 5.111928 37 H 3.909455 4.667217 7.042208 3.831388 5.900315 38 H 5.131387 4.526915 6.302543 0.971617 2.522104 39 H 6.390549 4.478974 4.486515 2.329508 3.892090 40 H 6.939089 2.573554 2.603296 5.817702 4.983202 41 H 8.298961 5.180626 2.589107 4.749577 5.407961 42 H 5.648211 2.991228 5.848475 4.863949 2.123785 43 H 2.442464 6.800093 11.063083 6.058326 6.586999 44 H 7.925154 5.990410 6.566546 4.655567 3.121599 45 H 4.421186 8.664676 12.603350 6.928201 7.921605 46 H 4.892587 7.453044 10.082608 3.979372 6.236264 47 H 6.760154 10.823930 14.448680 8.405866 9.670242 48 H 7.097969 9.901934 12.328697 6.219855 8.365265 6 7 8 9 10 6 N 0.000000 7 N 5.204249 0.000000 8 N 7.028856 2.251474 0.000000 9 N 7.589674 10.928267 13.015648 0.000000 10 C 3.206311 2.955301 4.401961 10.344682 0.000000 11 C 2.479839 4.452474 5.824867 10.010363 1.553481 12 C 3.578672 2.420384 3.594063 10.433179 1.543458 13 C 4.636232 3.280936 4.147230 11.760788 1.526420 14 C 2.980764 5.377117 6.881305 10.012333 2.539416 15 C 1.295276 4.924651 6.456404 8.845459 2.526165 16 C 5.505435 4.074059 4.245691 12.877477 2.557936 17 C 5.434209 3.598193 4.517507 12.114007 2.540598 18 C 1.375815 6.065106 7.817162 6.845021 4.389916 19 C 6.826950 4.960159 4.705676 14.160291 3.846164 20 C 6.768998 4.565290 4.953384 13.457882 3.829750 21 C 6.083716 2.197316 1.321118 12.484986 3.520794 22 C 2.309370 6.452679 7.902998 7.752184 4.739267 23 C 7.345225 5.140300 5.021190 14.397711 4.310267 24 C 2.448551 6.839154 8.751595 5.378747 5.506121 25 C 6.509857 1.320299 1.352119 12.078689 4.057655 26 C 3.734603 7.966549 9.785658 4.820140 6.773434 27 C 2.820664 6.750700 8.845783 4.820468 5.595313 28 C 4.865379 8.866237 10.773855 3.501932 7.877976 29 C 4.202124 7.787354 9.924677 3.501710 6.886914 30 C 5.056140 8.789491 10.841459 2.586251 7.931262 31 C 6.448597 9.943033 12.020616 1.159574 9.251080 32 H 3.318618 4.916824 5.905591 10.905131 2.132806 33 H 3.018520 2.715309 4.196018 9.465851 2.150647 34 H 3.978304 3.295412 3.911179 11.034952 2.194117 35 H 2.728101 5.317585 7.084680 9.208041 2.809797 36 H 4.013432 5.452043 6.765692 10.960104 2.750839 37 H 3.219107 6.383889 7.831062 10.050982 3.485424 38 H 3.790422 2.022742 4.123669 9.717768 1.926987 39 H 5.191808 3.546971 4.890720 11.395405 2.708296 40 H 7.568831 5.763589 5.187842 15.011318 4.704377 41 H 7.498613 5.172443 5.592283 13.846234 4.699438 42 H 6.387240 3.221637 2.148650 13.042077 3.915851 43 H 3.348734 7.281980 8.627165 7.722344 5.747016 44 H 7.239863 2.096559 2.144287 12.326626 4.891220 45 H 4.094966 8.303492 9.956682 5.620073 7.044609 46 H 2.439096 6.067834 8.220662 5.636901 4.839990 47 H 5.828571 9.780555 11.619317 3.483845 8.844214 48 H 4.828670 7.987543 10.190000 3.483534 7.230795 11 12 13 14 15 11 C 0.000000 12 C 2.538276 0.000000 13 C 2.516120 2.524394 0.000000 14 C 1.526016 3.890852 3.054009 0.000000 15 C 1.500162 2.876505 3.848267 2.482254 0.000000 16 C 3.166279 3.065148 1.390058 3.838594 4.484043 17 C 3.538531 3.649035 1.392207 3.573180 4.871471 18 C 3.660008 4.401072 5.861165 4.259254 2.213813 19 C 4.436981 4.368962 2.443194 4.849793 5.816367 20 C 4.712587 4.803901 2.431752 4.633061 6.126363 21 C 4.793265 2.523243 3.432191 5.994420 5.377005 22 C 3.901931 4.473837 6.137236 4.769721 2.429266 23 C 5.049947 5.066275 2.783863 5.155740 6.497179 24 C 4.919920 5.544818 6.994129 5.289981 3.574091 25 C 5.581895 3.464060 3.998271 6.491640 6.157174 26 C 6.148156 6.641994 8.275862 6.582199 4.716050 27 C 5.193922 5.856762 7.018440 5.293077 4.109246 28 C 7.334851 7.787571 9.377963 7.640686 5.960128 29 C 6.552311 7.127288 8.284412 6.557498 5.490954 30 C 7.512506 8.004014 9.386098 7.633867 6.288032 31 C 8.884212 9.333583 10.683965 8.931740 7.696452 32 H 1.090410 2.802033 2.632181 2.152568 2.108892 33 H 2.846996 1.088497 3.443979 4.169453 2.625631 34 H 2.715794 1.085477 2.893246 4.193736 3.015361 35 H 2.153254 4.161432 3.517023 1.086995 2.720450 36 H 2.163790 4.222168 2.678623 1.088683 3.432373 37 H 2.157602 4.687470 3.994299 1.088448 2.727163 38 H 3.217883 2.428081 2.676730 3.756312 3.736718 39 H 3.718468 3.897175 2.125198 3.561222 4.885827 40 H 5.153878 5.039867 3.415772 5.640477 6.466073 41 H 5.587763 5.716840 3.414000 5.323780 6.974828 42 H 4.944723 2.859080 3.758420 6.230465 5.516978 43 H 4.933376 5.329910 7.130597 5.814582 3.485183 44 H 6.436078 4.443705 4.779871 7.212158 7.011221 45 H 6.334660 6.773235 8.533456 6.910961 4.843340 46 H 4.540148 5.301741 6.187174 4.506295 3.702327 47 H 8.272176 8.666214 10.353242 8.623805 6.853526 48 H 7.012332 7.592165 8.541521 6.864685 6.119756 16 17 18 19 20 16 C 0.000000 17 C 2.366274 0.000000 18 C 6.619034 6.743654 0.000000 19 C 1.380350 2.780327 7.973318 0.000000 20 C 2.749455 1.388173 8.081401 2.420981 0.000000 21 C 3.410948 4.182110 6.837008 4.138414 4.803955 22 C 6.631850 7.218653 1.368581 7.985828 8.492445 23 C 2.357773 2.379777 8.595397 1.383271 1.382083 24 C 7.888216 7.715410 1.466497 9.231527 9.083695 25 C 4.525841 4.135300 7.347750 5.119611 4.765891 26 C 9.090144 9.062557 2.502853 10.451073 10.430072 27 C 8.092444 7.500844 2.474474 9.379738 8.865013 28 C 10.282509 10.052039 3.768516 11.633365 11.429455 29 C 9.408338 8.663593 3.750610 10.677082 10.014758 30 C 10.429848 9.878057 4.258801 11.740744 11.245812 31 C 11.772756 11.092734 5.685458 13.067601 12.448315 32 H 2.762513 3.831068 4.305352 3.980807 4.797321 33 H 4.117830 4.453438 3.631474 5.440120 5.703983 34 H 2.948166 4.200713 4.651660 4.234451 5.202656 35 H 4.557486 3.782316 4.045260 5.572656 4.940353 36 H 3.380820 2.936854 5.318460 4.155766 3.786753 37 H 4.559821 4.568876 4.300743 5.513341 5.517288 38 H 3.949193 2.842183 4.895811 4.994588 4.150749 39 H 3.343331 1.079621 6.517608 3.859906 2.142434 40 H 2.146503 3.859162 8.638093 1.078886 3.402940 41 H 3.828933 2.159408 8.837480 3.391526 1.079593 42 H 3.353573 4.695466 7.066285 4.017770 5.210556 43 H 7.544204 8.250285 2.210310 8.889870 9.512501 44 H 5.393349 4.648210 8.085636 5.858483 5.160366 45 H 9.206125 9.448426 2.733131 10.574072 10.794108 46 H 7.339155 6.553545 2.660360 8.577782 7.901997 47 H 11.206783 11.074434 4.640878 12.568398 12.452193 48 H 9.751108 8.751557 4.615184 10.961410 10.064436 21 22 23 24 25 21 C 0.000000 22 C 6.794591 0.000000 23 C 4.761425 8.801130 0.000000 24 C 7.896996 2.531792 9.738288 0.000000 25 C 2.087192 7.657338 5.202125 8.123193 0.000000 26 C 8.912066 3.017737 11.033348 1.399114 9.211194 27 C 8.142959 3.764974 9.692634 1.398731 8.033551 28 C 9.995637 4.397476 12.129860 2.417564 10.092372 29 C 9.314034 4.943837 10.918865 2.418325 9.025804 30 C 10.182063 5.202124 12.082426 2.792497 10.011541 31 C 11.437433 6.605329 13.347380 4.219174 11.125003 32 H 4.767326 4.221242 4.829637 5.677526 5.908299 33 H 3.238240 3.781108 6.088280 4.662738 3.880067 34 H 2.642304 4.406642 5.187403 5.938128 4.126742 35 H 6.316205 4.846664 5.701289 4.826435 6.494258 36 H 5.972405 5.788614 4.296454 6.344347 6.424828 37 H 6.863798 4.692704 5.909486 5.329461 7.510085 38 H 3.744393 5.590552 5.040063 5.600093 3.221369 39 H 4.667906 7.183008 3.362953 7.319136 4.212919 40 H 4.590193 8.503087 2.156423 9.959865 5.817811 41 H 5.634973 9.354037 2.137044 9.740900 5.273589 42 H 1.077114 6.822620 4.896022 8.239067 3.143602 43 H 7.510565 1.076283 9.768499 2.937854 8.441202 44 H 3.128074 8.504517 5.727131 8.733179 1.077063 45 H 8.999937 2.719125 11.276574 2.156636 9.517248 46 H 7.567275 4.027405 8.792776 2.139492 7.355998 47 H 10.826225 5.055287 13.115517 3.397025 10.980660 48 H 9.688317 5.882221 11.070236 3.398094 9.187859 26 27 28 29 30 26 C 0.000000 27 C 2.409095 0.000000 28 C 1.381126 2.782172 0.000000 29 C 2.782993 1.382010 2.421670 0.000000 30 C 2.404923 2.404244 1.399017 1.397783 0.000000 31 C 3.708784 3.708928 2.447011 2.446681 1.426677 32 H 6.798921 6.118389 8.060083 7.492802 8.367518 33 H 5.702975 5.017589 6.813009 6.248776 7.052806 34 H 6.926378 6.457370 8.164215 7.769376 8.540768 35 H 6.178773 4.575781 7.104291 5.757542 6.927791 36 H 7.654317 6.268998 8.695241 7.498583 8.630898 37 H 6.517414 5.458540 7.590750 6.699233 7.673544 38 H 6.893377 5.306178 7.759671 6.384608 7.541394 39 H 8.694883 6.927006 9.576571 7.997739 9.270374 40 H 11.122671 10.213495 12.353341 11.538132 12.548130 41 H 11.112811 9.389157 12.037406 10.459186 11.743939 42 H 9.189189 8.638964 10.351610 9.865104 10.663639 43 H 2.908086 4.307776 4.241076 5.305479 5.281290 44 H 9.823976 8.504136 10.603842 9.388761 10.407379 45 H 1.080621 3.394007 2.125333 3.863551 3.378814 46 H 3.383140 1.079584 3.861669 2.140835 3.386958 47 H 2.140117 3.862378 1.080218 3.399824 2.152151 48 H 3.863337 2.141622 3.399978 1.080356 2.150882 31 32 33 34 35 31 C 0.000000 32 H 9.764245 0.000000 33 H 8.371118 3.318626 0.000000 34 H 9.910795 2.561179 1.772614 0.000000 35 H 8.163240 3.051395 4.246437 4.686718 0.000000 36 H 9.900105 2.502384 4.719998 4.512772 1.770725 37 H 8.970857 2.478119 4.894917 4.821611 1.768287 38 H 8.714327 4.021780 2.545182 3.482324 3.454637 39 H 10.416925 4.278813 4.487999 4.651798 3.448863 40 H 13.901423 4.516183 6.118423 4.701594 6.455627 41 H 12.881956 5.766362 6.551580 6.204083 5.486735 42 H 11.964971 4.685948 3.630209 2.540512 6.708262 43 H 6.614180 5.154576 4.596362 5.166518 5.904797 44 H 11.433616 6.842564 4.767268 5.174722 7.103010 45 H 4.570259 6.834457 5.858479 6.893849 6.665209 46 H 4.584525 5.546377 4.580540 6.000806 3.685654 47 H 2.667771 8.937529 7.673772 8.976821 8.131873 48 H 2.667351 8.015419 6.768699 8.332156 5.953029 36 37 38 39 40 36 H 0.000000 37 H 1.767678 0.000000 38 H 3.935561 4.792842 0.000000 39 H 3.062278 4.609423 2.380732 0.000000 40 H 4.977122 6.181371 5.966349 4.938713 0.000000 41 H 4.436847 6.201845 4.705442 2.493247 4.286163 42 H 6.206877 6.988937 4.556942 5.337520 4.234204 43 H 6.830282 5.665704 6.565648 8.234461 9.341335 44 H 7.102167 8.264603 3.738221 4.568633 6.585420 45 H 7.989923 6.770211 7.381701 9.192349 11.158632 46 H 5.410906 4.802467 4.451642 5.925602 9.461376 47 H 9.690550 8.521889 8.767136 10.624949 13.251748 48 H 7.718425 7.075208 6.510514 7.982177 11.878140 41 42 43 44 45 41 H 0.000000 42 H 6.127804 0.000000 43 H 10.392916 7.469115 0.000000 44 H 5.467770 4.156336 9.292066 0.000000 45 H 11.550231 9.157813 2.244035 10.207123 0.000000 46 H 8.379018 8.122423 4.776643 7.799227 4.282110 47 H 13.082077 11.137380 4.688564 11.499703 2.448234 48 H 10.402852 10.324359 6.323716 9.442871 4.943875 46 47 48 46 H 0.000000 47 H 4.941885 0.000000 48 H 2.473587 4.291381 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900898 0.0620266 0.0603177 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3736424677 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3338265811 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125083.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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 250. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3157 633. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 250. Iteration 1 A^-1*A deviation from orthogonality is 2.74D-15 for 808 239. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55927188 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 0.000000648 -0.000003247 -0.000002016 2 9 0.000000390 -0.000003332 -0.000000850 3 9 0.000000061 0.000000022 -0.000000545 4 8 -0.000000254 0.000001410 0.000000627 5 7 -0.000000574 -0.000001614 0.000002954 6 7 0.000000231 0.000000134 -0.000001344 7 7 -0.000000909 -0.000000224 0.000003990 8 7 -0.000001021 -0.000002142 0.000005133 9 7 -0.000000476 0.000004786 0.000000417 10 6 -0.000000034 -0.000000294 0.000000044 11 6 0.000000462 -0.000000628 -0.000001826 12 6 -0.000000166 -0.000001826 0.000001347 13 6 0.000000017 -0.000000223 -0.000000163 14 6 0.000000590 0.000001036 -0.000003081 15 6 0.000000453 -0.000001043 -0.000001770 16 6 0.000000328 -0.000001695 -0.000000560 17 6 -0.000000088 0.000001409 0.000000216 18 6 0.000000402 -0.000000637 -0.000001359 19 6 0.000000225 -0.000001700 -0.000000682 20 6 -0.000000082 0.000001523 -0.000000004 21 6 -0.000000510 -0.000003002 0.000003640 22 6 0.000000510 -0.000002500 -0.000001669 23 6 0.000000117 -0.000000049 -0.000000366 24 6 0.000000175 0.000000478 -0.000000983 25 6 -0.000000935 -0.000000559 0.000005102 26 6 0.000000173 -0.000000194 -0.000001053 27 6 -0.000000042 0.000002291 -0.000000524 28 6 0.000000050 0.000000876 -0.000000547 29 6 -0.000000284 0.000003422 -0.000000300 30 6 -0.000000221 0.000002705 -0.000000240 31 6 0.000000014 0.000003946 -0.000000074 32 1 0.000000649 -0.000001812 -0.000002384 33 1 -0.000000245 -0.000001636 0.000001646 34 1 0.000000049 -0.000003143 0.000000773 35 1 0.000000404 0.000002192 -0.000002583 36 1 0.000000595 0.000001332 -0.000003189 37 1 0.000000903 0.000000718 -0.000004424 38 1 -0.000000494 0.000001419 0.000001896 39 1 -0.000000282 0.000002605 0.000000468 40 1 0.000000411 -0.000002905 -0.000001007 41 1 -0.000000243 0.000002771 0.000000238 42 1 -0.000000391 -0.000004169 0.000003078 43 1 0.000000591 -0.000003416 -0.000001672 44 1 -0.000001385 0.000000459 0.000006209 45 1 0.000000407 -0.000001599 -0.000001346 46 1 -0.000000056 0.000002842 -0.000000560 47 1 0.000000157 0.000000374 -0.000000712 48 1 -0.000000317 0.000004840 0.000000054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006209 RMS 0.000001819 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 0.000000037 Search for a local minimum. Step number 46 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 46 DE= -7.37D-11 DEPred=-1.59D-11 R= 4.64D+00 Trust test= 4.64D+00 RLast= 6.50D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00098 0.00215 0.00311 0.00399 0.00629 Eigenvalues --- 0.00821 0.00992 0.01244 0.01417 0.01609 Eigenvalues --- 0.01748 0.01868 0.01931 0.02116 0.02122 Eigenvalues --- 0.02180 0.02187 0.02198 0.02224 0.02231 Eigenvalues --- 0.02236 0.02242 0.02256 0.02267 0.02285 Eigenvalues --- 0.02300 0.02316 0.02320 0.02333 0.02483 Eigenvalues --- 0.02534 0.02540 0.03049 0.03289 0.04007 Eigenvalues --- 0.04677 0.04991 0.05071 0.05221 0.05581 Eigenvalues --- 0.05671 0.05749 0.06023 0.06409 0.06558 Eigenvalues --- 0.07618 0.08206 0.08555 0.09403 0.12661 Eigenvalues --- 0.14646 0.15475 0.15600 0.15979 0.15987 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16015 Eigenvalues --- 0.16029 0.16047 0.16074 0.16478 0.17135 Eigenvalues --- 0.18020 0.19585 0.20387 0.21915 0.22180 Eigenvalues --- 0.22535 0.22870 0.23090 0.23901 0.24051 Eigenvalues --- 0.24352 0.24615 0.24738 0.24969 0.25074 Eigenvalues --- 0.25271 0.25843 0.26200 0.27146 0.27868 Eigenvalues --- 0.28583 0.29488 0.29947 0.30360 0.31980 Eigenvalues --- 0.33192 0.33613 0.34080 0.34634 0.34966 Eigenvalues --- 0.35007 0.35062 0.35298 0.35417 0.35871 Eigenvalues --- 0.35934 0.35948 0.35985 0.36023 0.36060 Eigenvalues --- 0.36146 0.36302 0.36446 0.36494 0.36862 Eigenvalues --- 0.37582 0.41682 0.42132 0.42403 0.42970 Eigenvalues --- 0.43531 0.44920 0.45490 0.46406 0.46647 Eigenvalues --- 0.47016 0.47393 0.47959 0.48134 0.48330 Eigenvalues --- 0.48540 0.49618 0.50098 0.51866 0.52434 Eigenvalues --- 0.53540 0.53835 0.55837 0.57491 0.61769 Eigenvalues --- 0.65744 0.66586 1.28754 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-2.70179082D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.30578 0.69422 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001810 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29424 -0.00000 -0.00000 0.00000 0.00000 3.29424 R2 3.23197 -0.00000 -0.00000 -0.00000 -0.00000 3.23197 R3 2.55482 -0.00000 0.00000 0.00000 0.00000 2.55482 R4 2.53272 0.00000 0.00000 0.00000 0.00000 2.53272 R5 2.65782 0.00000 -0.00000 0.00000 0.00000 2.65782 R6 1.83609 -0.00000 -0.00000 -0.00000 -0.00000 1.83609 R7 2.55153 -0.00000 -0.00000 0.00000 0.00000 2.55153 R8 2.73095 -0.00000 0.00000 0.00000 0.00000 2.73095 R9 2.53005 -0.00000 -0.00000 -0.00000 -0.00000 2.53005 R10 2.44772 -0.00000 -0.00000 -0.00000 -0.00000 2.44772 R11 2.59991 0.00000 0.00000 0.00000 0.00000 2.59991 R12 2.49500 -0.00000 0.00000 -0.00000 -0.00000 2.49500 R13 2.49655 0.00000 0.00000 -0.00000 0.00000 2.49655 R14 2.55513 0.00000 0.00000 0.00000 0.00000 2.55513 R15 2.19128 -0.00000 -0.00000 -0.00000 -0.00000 2.19128 R16 2.93565 0.00000 -0.00000 0.00000 0.00000 2.93565 R17 2.91671 0.00000 -0.00000 -0.00000 -0.00000 2.91671 R18 2.88452 -0.00000 -0.00000 -0.00000 -0.00000 2.88452 R19 2.88375 0.00000 -0.00000 -0.00000 -0.00000 2.88375 R20 2.83490 -0.00000 -0.00000 -0.00000 -0.00000 2.83490 R21 2.06058 -0.00000 0.00000 -0.00000 -0.00000 2.06058 R22 2.05696 -0.00000 0.00000 -0.00000 -0.00000 2.05696 R23 2.05125 -0.00000 0.00000 -0.00000 -0.00000 2.05125 R24 2.62683 -0.00000 -0.00000 -0.00000 -0.00000 2.62683 R25 2.63089 -0.00000 -0.00000 0.00000 -0.00000 2.63089 R26 2.05412 -0.00000 -0.00000 -0.00000 -0.00000 2.05412 R27 2.05731 0.00000 0.00000 -0.00000 0.00000 2.05731 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62327 0.00000 -0.00000 -0.00000 -0.00000 2.62327 R31 2.04019 -0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58624 0.00000 0.00000 -0.00000 0.00000 2.58624 R33 2.77128 -0.00000 0.00000 -0.00000 -0.00000 2.77128 R34 2.61400 0.00000 -0.00000 -0.00000 -0.00000 2.61400 R35 2.03880 0.00000 -0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 0.00000 -0.00000 0.00000 0.00000 2.61176 R37 2.04013 0.00000 -0.00000 0.00000 -0.00000 2.04013 R38 2.03545 -0.00000 -0.00000 0.00000 0.00000 2.03545 R39 2.03388 0.00000 -0.00000 0.00000 0.00000 2.03388 R40 2.64394 -0.00000 0.00000 0.00000 0.00000 2.64394 R41 2.64322 -0.00000 -0.00000 0.00000 -0.00000 2.64322 R42 2.03536 0.00000 0.00000 -0.00000 0.00000 2.03536 R43 2.60995 0.00000 -0.00000 0.00000 -0.00000 2.60995 R44 2.04208 -0.00000 -0.00000 0.00000 0.00000 2.04208 R45 2.61162 0.00000 0.00000 0.00000 0.00000 2.61162 R46 2.04012 -0.00000 -0.00000 -0.00000 -0.00000 2.04012 R47 2.64376 0.00000 -0.00000 0.00000 0.00000 2.64376 R48 2.04132 0.00000 0.00000 -0.00000 0.00000 2.04132 R49 2.64143 0.00000 -0.00000 0.00000 -0.00000 2.64143 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0.00000 1.92593 A55 2.14137 0.00000 0.00000 0.00000 0.00000 2.14137 A56 2.21587 -0.00000 -0.00000 -0.00000 -0.00000 2.21587 A57 1.92422 0.00000 0.00000 0.00000 0.00000 1.92422 A58 2.10744 -0.00000 -0.00000 -0.00000 -0.00000 2.10744 A59 2.25153 0.00000 0.00000 0.00000 0.00000 2.25153 A60 2.06725 0.00000 0.00000 0.00000 0.00000 2.06725 A61 2.08313 -0.00000 -0.00000 -0.00000 -0.00000 2.08313 A62 2.13281 -0.00000 -0.00000 0.00000 0.00000 2.13281 A63 2.12401 -0.00000 0.00000 -0.00000 -0.00000 2.12401 A64 2.08449 0.00000 0.00000 0.00000 0.00000 2.08450 A65 2.07468 0.00000 -0.00000 -0.00000 -0.00000 2.07468 A66 2.00367 -0.00000 -0.00000 0.00000 -0.00000 2.00367 A67 2.12316 0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15634 -0.00000 0.00000 -0.00000 -0.00000 2.15634 A69 2.10856 0.00000 0.00000 0.00000 0.00000 2.10856 A70 2.09971 0.00000 0.00000 -0.00000 0.00000 2.09971 A71 2.07490 -0.00000 -0.00000 0.00000 -0.00000 2.07490 A72 2.10904 0.00000 0.00000 0.00000 0.00000 2.10904 A73 2.07365 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0.00000 -0.81286 D7 1.30954 -0.00000 0.00000 0.00000 0.00000 1.30954 D8 3.02678 0.00000 0.00000 -0.00001 -0.00000 3.02677 D9 0.01445 0.00000 0.00000 -0.00000 -0.00000 0.01445 D10 -1.01135 0.00000 0.00000 -0.00001 -0.00000 -1.01136 D11 1.06445 0.00000 0.00000 -0.00000 -0.00000 1.06445 D12 3.13155 -0.00000 0.00000 -0.00001 -0.00000 3.13155 D13 1.97112 0.00000 0.00000 -0.00001 -0.00001 1.97111 D14 -2.23626 0.00000 0.00000 -0.00001 -0.00001 -2.23627 D15 -0.16916 -0.00000 0.00000 -0.00001 -0.00001 -0.16917 D16 -0.02081 -0.00000 -0.00000 -0.00000 -0.00000 -0.02081 D17 3.12728 0.00000 -0.00000 0.00000 0.00000 3.12728 D18 -3.01611 -0.00000 -0.00000 0.00000 0.00000 -3.01611 D19 0.13198 -0.00000 -0.00000 0.00000 0.00000 0.13199 D20 -0.00464 -0.00000 -0.00000 0.00000 0.00000 -0.00464 D21 3.13137 -0.00000 -0.00000 0.00000 -0.00000 3.13137 D22 0.00066 0.00000 0.00000 0.00000 0.00000 0.00066 D23 -3.13923 0.00000 -0.00000 -0.00000 -0.00000 -3.13923 D24 -0.00383 -0.00000 -0.00000 0.00001 0.00000 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-0.00000 -0.00000 -0.00000 -0.00000 -3.14099 D115 3.13998 0.00000 -0.00000 0.00000 0.00000 3.13998 D116 -0.00103 0.00000 -0.00000 -0.00000 -0.00000 -0.00103 D117 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D118 -3.13993 0.00000 -0.00000 0.00000 0.00000 -3.13993 D119 3.13897 0.00000 0.00000 -0.00000 0.00000 3.13898 D120 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D121 0.00059 0.00000 -0.00000 -0.00000 -0.00000 0.00059 D122 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 0.00000 -0.00000 0.00000 0.00000 -3.14159 D124 -0.00142 0.00000 0.00000 -0.00000 0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000113 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-9.012100D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746895 -1.564114 2.599599 2 9 0 -3.557590 -0.955831 1.729729 3 9 0 -6.923192 -0.957236 -1.512993 4 8 0 -0.782841 0.323497 -1.210045 5 7 0 -2.190914 1.985914 0.815899 6 7 0 1.565314 -1.041171 0.233475 7 7 0 -1.983125 2.729353 -0.291888 8 7 0 -3.806845 3.454469 0.811464 9 7 0 8.667549 0.760183 -1.745548 10 6 0 -1.504057 -0.181382 -0.113201 11 6 0 -0.862951 -1.542761 0.272716 12 6 0 -1.381227 0.814031 1.059969 13 6 0 -2.968624 -0.393986 -0.487100 14 6 0 -0.774570 -2.470485 -0.935689 15 6 0 0.493558 -1.360716 0.886905 16 6 0 -3.929622 -0.773408 0.442837 17 6 0 -3.407214 -0.212885 -1.795948 18 6 0 2.658501 -0.932423 1.061716 19 6 0 -5.260530 -0.969408 0.133589 20 6 0 -4.733926 -0.399034 -2.159554 21 6 0 -3.286731 2.421429 1.449947 22 6 0 2.399191 -1.179541 2.382589 23 6 0 -5.637086 -0.774508 -1.183095 24 6 0 3.955961 -0.572925 0.480365 25 6 0 -2.977240 3.597040 -0.246674 26 6 0 5.120938 -0.527757 1.253870 27 6 0 4.037550 -0.266589 -0.881968 28 6 0 6.333092 -0.184563 0.687822 29 6 0 5.244999 0.077223 -1.459736 30 6 0 6.401474 0.120406 -0.675837 31 6 0 7.651565 0.473524 -1.265742 32 1 0 -1.516162 -1.984542 1.025803 33 1 0 -0.338958 1.115956 1.145665 34 1 0 -1.705557 0.376905 1.999112 35 1 0 -0.101741 -2.047454 -1.677245 36 1 0 -1.756311 -2.606962 -1.386011 37 1 0 -0.393772 -3.444121 -0.632793 38 1 0 -1.027187 1.259527 -1.300490 39 1 0 -2.679514 0.075312 -2.539572 40 1 0 -5.971721 -1.259414 0.891284 41 1 0 -5.066857 -0.257670 -3.176753 42 1 0 -3.654102 1.967700 2.355123 43 1 0 3.073913 -1.158337 3.220852 44 1 0 -3.099299 4.356419 -1.000671 45 1 0 5.085761 -0.766890 2.307113 46 1 0 3.138020 -0.301567 -1.477890 47 1 0 7.227692 -0.153328 1.292459 48 1 0 5.299092 0.312939 -2.512675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433427 0.000000 3 F 8.724216 4.673598 0.000000 4 O 4.518468 4.240069 6.279806 0.000000 5 N 4.941154 3.369978 6.039894 2.975021 0.000000 6 N 2.557699 5.337622 8.666713 3.075695 4.859188 7 N 5.852142 4.488481 6.283813 2.841098 1.350211 8 N 7.008577 4.511772 5.880295 4.799384 2.183554 9 N 9.328421 12.824831 15.686772 9.475618 11.223620 10 C 3.786557 2.865861 5.650521 1.406457 2.456047 11 C 2.829566 3.119047 6.344928 2.384935 3.809210 12 C 3.543295 2.884016 6.361674 2.398260 1.445155 13 C 4.970110 2.361542 4.124113 2.411447 2.822511 14 C 3.954064 4.140511 6.358361 2.807432 4.993354 15 C 1.743236 4.157654 7.805798 2.977074 4.290847 16 C 5.210244 1.351953 3.580576 3.719872 3.282703 17 C 6.197037 3.606242 3.605027 2.741956 3.624341 18 C 2.533447 6.251926 9.921621 4.310576 5.665151 19 C 6.521045 2.334063 2.340048 4.850428 4.315323 20 C 7.351622 4.101257 2.350004 4.127310 4.583471 21 C 5.785878 3.399636 5.780851 4.212641 1.338844 22 C 1.710285 5.996626 10.106028 5.029062 5.791691 23 C 7.462404 3.583536 1.340257 4.976950 4.846856 24 C 3.971362 7.626335 11.066939 5.110509 6.666657 25 C 6.971941 4.997160 6.157559 4.057038 2.084010 26 C 4.692257 8.702100 12.365316 6.453690 7.744258 27 C 4.963194 8.061153 11.000594 4.867444 6.837418 28 C 6.063304 9.975270 13.459928 7.382176 8.796934 29 C 6.277350 9.419419 12.212199 6.038033 8.007147 30 C 6.748360 10.301845 13.394360 7.207011 8.918213 31 C 8.171126 11.690212 14.646902 8.435924 10.173246 32 H 2.788372 2.391900 6.061090 3.296030 4.032848 33 H 3.236631 3.872083 7.397210 2.524757 2.072514 34 H 3.184754 2.297560 6.429505 3.339603 2.055353 35 H 4.386935 4.974134 6.909975 2.510694 5.181551 36 H 4.820649 3.959631 5.425346 3.092927 5.111927 37 H 3.909464 4.667210 7.042207 3.831389 5.900315 38 H 5.131375 4.526917 6.302545 0.971617 2.522102 39 H 6.390546 4.478974 4.486515 2.329508 3.892084 40 H 6.939090 2.573554 2.603297 5.817702 4.983205 41 H 8.298961 5.180626 2.589107 4.749577 5.407956 42 H 5.648208 2.991232 5.848463 4.863946 2.123785 43 H 2.442463 6.800095 11.063085 6.058319 6.586996 44 H 7.925141 5.990418 6.566548 4.655564 3.121599 45 H 4.421185 8.664675 12.603349 6.928191 7.921594 46 H 4.892589 7.453058 10.082614 3.979396 6.236311 47 H 6.760153 10.823933 14.448680 8.405863 9.670243 48 H 7.097970 9.901949 12.328703 6.219876 8.365312 6 7 8 9 10 6 N 0.000000 7 N 5.204256 0.000000 8 N 7.028865 2.251474 0.000000 9 N 7.589675 10.928294 13.015683 0.000000 10 C 3.206316 2.955303 4.401960 10.344694 0.000000 11 C 2.479839 4.452475 5.824867 10.010364 1.553481 12 C 3.578682 2.420384 3.594064 10.433203 1.543458 13 C 4.636234 3.280940 4.147227 11.760796 1.526420 14 C 2.980761 5.377119 6.881302 10.012327 2.539416 15 C 1.295276 4.924650 6.456405 8.845460 2.526165 16 C 5.505438 4.074066 4.245693 12.877486 2.557936 17 C 5.434211 3.598193 4.517498 12.114013 2.540598 18 C 1.375815 6.065108 7.817170 6.845021 4.389918 19 C 6.826952 4.960167 4.705678 14.160298 3.846164 20 C 6.768999 4.565292 4.953374 13.457887 3.829750 21 C 6.083727 2.197316 1.321118 12.485021 3.520792 22 C 2.309369 6.452672 7.902998 7.752184 4.739265 23 C 7.345226 5.140305 5.021185 14.397716 4.310267 24 C 2.448552 6.839163 8.751611 5.378748 5.506126 25 C 6.509865 1.320299 1.352119 12.078721 4.057653 26 C 3.734603 7.966545 9.785661 4.820140 6.773435 27 C 2.820664 6.750733 8.845820 4.820469 5.595327 28 C 4.865380 8.866239 10.773865 3.501932 7.877979 29 C 4.202124 7.787389 9.924717 3.501711 6.886929 30 C 5.056141 8.789512 10.841486 2.586251 7.931271 31 C 6.448597 9.943058 12.020648 1.159574 9.251090 32 H 3.318618 4.916825 5.905591 10.905131 2.132806 33 H 3.018533 2.715307 4.196019 9.465879 2.150648 34 H 3.978317 3.295412 3.911180 11.034977 2.194117 35 H 2.728100 5.317585 7.084676 9.208037 2.809796 36 H 4.013431 5.452047 6.765688 10.960100 2.750839 37 H 3.219100 6.383890 7.831060 10.050967 3.485424 38 H 3.790425 2.022741 4.123665 9.717784 1.926987 39 H 5.191810 3.546968 4.890708 11.395410 2.708297 40 H 7.568833 5.763598 5.187847 15.011325 4.704377 41 H 7.498614 5.172442 5.592270 13.846237 4.699438 42 H 6.387253 3.221637 2.148650 13.042113 3.915848 43 H 3.348734 7.281971 8.627164 7.722345 5.747013 44 H 7.239869 2.096559 2.144286 12.326657 4.891220 45 H 4.094967 8.303473 9.956670 5.620073 7.044604 46 H 2.439096 6.067883 8.220712 5.636901 4.840010 47 H 5.828571 9.780550 11.619319 3.483845 8.844214 48 H 4.828670 7.987592 10.190054 3.483535 7.230814 11 12 13 14 15 11 C 0.000000 12 C 2.538277 0.000000 13 C 2.516121 2.524393 0.000000 14 C 1.526016 3.890852 3.054006 0.000000 15 C 1.500162 2.876507 3.848267 2.482254 0.000000 16 C 3.166277 3.065148 1.390058 3.838588 4.484043 17 C 3.538533 3.649033 1.392207 3.573181 4.871472 18 C 3.660008 4.401080 5.861167 4.259253 2.213813 19 C 4.436980 4.368962 2.443194 4.849787 5.816368 20 C 4.712589 4.803899 2.431752 4.633061 6.126364 21 C 4.793264 2.523243 3.432187 5.994417 5.377008 22 C 3.901931 4.473837 6.137235 4.769723 2.429266 23 C 5.049947 5.066274 2.783863 5.155736 6.497179 24 C 4.919921 5.544832 6.994132 5.289978 3.574091 25 C 5.581894 3.464060 3.998271 6.491637 6.157173 26 C 6.148156 6.641998 8.275862 6.582201 4.716050 27 C 5.193922 5.856791 7.018450 5.293066 4.109247 28 C 7.334852 7.787580 9.377965 7.640686 5.960128 29 C 6.552312 7.127318 8.284423 6.557488 5.490954 30 C 7.512507 8.004035 9.386105 7.633862 6.288033 31 C 8.884213 9.333606 10.683973 8.931734 7.696453 32 H 1.090410 2.802032 2.632183 2.152568 2.108892 33 H 2.846996 1.088497 3.443979 4.169455 2.625632 34 H 2.715796 1.085477 2.893245 4.193736 3.015367 35 H 2.153254 4.161433 3.517019 1.086995 2.720451 36 H 2.163790 4.222168 2.678620 1.088683 3.432373 37 H 2.157602 4.687470 3.994298 1.088448 2.727162 38 H 3.217883 2.428081 2.676731 3.756313 3.736715 39 H 3.718471 3.897173 2.125198 3.561227 4.885828 40 H 5.153876 5.039868 3.415772 5.640470 6.466074 41 H 5.587765 5.716837 3.414000 5.323781 6.974829 42 H 4.944723 2.859080 3.758414 6.230461 5.516983 43 H 4.933375 5.329908 7.130596 5.814584 3.485183 44 H 6.436077 4.443705 4.779872 7.212157 7.011219 45 H 6.334661 6.773228 8.533452 6.910968 4.843341 46 H 4.540149 5.301781 6.187189 4.506278 3.702328 47 H 8.272177 8.666217 10.353242 8.623807 6.853526 48 H 7.012332 7.592202 8.541535 6.864670 6.119757 16 17 18 19 20 16 C 0.000000 17 C 2.366274 0.000000 18 C 6.619037 6.743654 0.000000 19 C 1.380351 2.780327 7.973320 0.000000 20 C 2.749455 1.388173 8.081402 2.420981 0.000000 21 C 3.410948 4.182100 6.837018 4.138412 4.803944 22 C 6.631851 7.218652 1.368581 7.985830 8.492444 23 C 2.357773 2.379777 8.595399 1.383271 1.382083 24 C 7.888220 7.715412 1.466497 9.231531 9.083696 25 C 4.525845 4.135294 7.347754 5.119615 4.765885 26 C 9.090145 9.062555 2.502853 10.451075 10.430070 27 C 8.092454 7.500851 2.474474 9.379745 8.865019 28 C 10.282512 10.052038 3.768516 11.633367 11.429454 29 C 9.408348 8.663601 3.750610 10.677090 10.014764 30 C 10.429855 9.878062 4.258802 11.740750 11.245815 31 C 11.772764 11.092739 5.685459 13.067608 12.448318 32 H 2.762513 3.831073 4.305351 3.980808 4.797326 33 H 4.117831 4.453437 3.631483 5.440120 5.703982 34 H 2.948165 4.200711 4.651671 4.234450 5.202654 35 H 4.557479 3.782313 4.045261 5.572649 4.940349 36 H 3.380811 2.936858 5.318459 4.155758 3.786754 37 H 4.559816 4.568879 4.300739 5.513337 5.517290 38 H 3.949195 2.842183 4.895810 4.994590 4.150750 39 H 3.343331 1.079621 6.517608 3.859906 2.142434 40 H 2.146503 3.859162 8.638095 1.078886 3.402940 41 H 3.828933 2.159408 8.837480 3.391526 1.079593 42 H 3.353569 4.695454 7.066298 4.017764 5.210543 43 H 7.544206 8.250283 2.210310 8.889873 9.512500 44 H 5.393355 4.648206 8.085638 5.858489 5.160363 45 H 9.206123 9.448421 2.733132 10.574070 10.794104 46 H 7.339168 6.553557 2.660360 8.577792 7.902005 47 H 11.206784 11.074432 4.640877 12.568399 12.452191 48 H 9.751121 8.751568 4.615184 10.961421 10.064444 21 22 23 24 25 21 C 0.000000 22 C 6.794594 0.000000 23 C 4.761417 8.801131 0.000000 24 C 7.897014 2.531792 9.738290 0.000000 25 C 2.087192 7.657334 5.202124 8.123205 0.000000 26 C 8.912072 3.017736 11.033348 1.399114 9.211192 27 C 8.142994 3.764975 9.692639 1.398731 8.033586 28 C 9.995650 4.397475 12.129861 2.417564 10.092377 29 C 9.314073 4.943838 10.918871 2.418326 9.025843 30 C 10.182091 5.202124 12.082430 2.792498 10.011565 31 C 11.437465 6.605329 13.347384 4.219174 11.125032 32 H 4.767325 4.221242 4.829640 5.677526 5.908299 33 H 3.238242 3.781104 6.088279 4.662754 3.880066 34 H 2.642304 4.406646 5.187400 5.938144 4.126742 35 H 6.316202 4.846667 5.701283 4.826434 6.494255 36 H 5.972400 5.788616 4.296450 6.344345 6.424826 37 H 6.863796 4.692706 5.909485 5.329453 7.510083 38 H 3.744390 5.590545 5.040065 5.600097 3.221366 39 H 4.667895 7.183006 3.362953 7.319137 4.212908 40 H 4.590194 8.503090 2.156423 9.959869 5.817818 41 H 5.634960 9.354037 2.137044 9.740900 5.273580 42 H 1.077114 6.822628 4.896011 8.239087 3.143603 43 H 7.510567 1.076283 9.768500 2.937854 8.441196 44 H 3.128074 8.504510 5.727133 8.733189 1.077063 45 H 8.999930 2.719124 11.276572 2.156636 9.517232 46 H 7.567322 4.027406 8.792785 2.139492 7.356047 47 H 10.826230 5.055286 13.115516 3.397026 10.980657 48 H 9.688367 5.882221 11.070244 3.398094 9.187913 26 27 28 29 30 26 C 0.000000 27 C 2.409095 0.000000 28 C 1.381126 2.782172 0.000000 29 C 2.782993 1.382010 2.421670 0.000000 30 C 2.404924 2.404244 1.399017 1.397783 0.000000 31 C 3.708784 3.708928 2.447011 2.446681 1.426677 32 H 6.798921 6.118388 8.060083 7.492801 8.367517 33 H 5.702979 5.017624 6.813019 6.248812 7.052831 34 H 6.926386 6.457398 8.164227 7.769405 8.540790 35 H 6.178777 4.575771 7.104293 5.757533 6.927788 36 H 7.654320 6.268990 8.695242 7.498574 8.630895 37 H 6.517415 5.458518 7.590747 6.699211 7.673531 38 H 6.893372 5.306200 7.759670 6.384631 7.541405 39 H 8.694881 6.927013 9.576569 7.997747 9.270377 40 H 11.122673 10.213503 12.353344 11.538140 12.548136 41 H 11.112809 9.389161 12.037405 10.459190 11.743940 42 H 9.189200 8.639000 10.351627 9.865143 10.663669 43 H 2.908085 4.307777 4.241075 5.305480 5.281290 44 H 9.823972 8.504170 10.603845 9.388800 10.407402 45 H 1.080621 3.394007 2.125333 3.863551 3.378814 46 H 3.383140 1.079584 3.861669 2.140834 3.386958 47 H 2.140117 3.862378 1.080218 3.399824 2.152151 48 H 3.863337 2.141622 3.399978 1.080356 2.150882 31 32 33 34 35 31 C 0.000000 32 H 9.764245 0.000000 33 H 8.371145 3.318623 0.000000 34 H 9.910819 2.561178 1.772614 0.000000 35 H 8.163236 3.051395 4.246441 4.686720 0.000000 36 H 9.900100 2.502383 4.719999 4.512770 1.770725 37 H 8.970843 2.478119 4.894918 4.821612 1.768287 38 H 8.714341 4.021780 2.545181 3.482324 3.454638 39 H 10.416929 4.278818 4.487997 4.651796 3.448864 40 H 13.901430 4.516183 6.118423 4.701593 6.455619 41 H 12.881958 5.766367 6.551578 6.204080 5.486732 42 H 11.965004 4.685947 3.630211 2.540513 6.708258 43 H 6.614181 5.154576 4.596357 5.166522 5.904800 44 H 11.433644 6.842565 4.767267 5.174722 7.103006 45 H 4.570259 6.834459 5.858468 6.893847 6.665218 46 H 4.584524 5.546376 4.580589 6.000842 3.685636 47 H 2.667771 8.937530 7.673776 8.976828 8.131878 48 H 2.667351 8.015418 6.768744 8.332191 5.953015 36 37 38 39 40 36 H 0.000000 37 H 1.767678 0.000000 38 H 3.935566 4.792843 0.000000 39 H 3.062287 4.609429 2.380731 0.000000 40 H 4.977111 6.181365 5.966351 4.938713 0.000000 41 H 4.436851 6.201849 4.705442 2.493247 4.286163 42 H 6.206870 6.988935 4.556939 5.337509 4.234200 43 H 6.830283 5.665707 6.565639 8.234458 9.341338 44 H 7.102167 8.264602 3.738218 4.568623 6.585429 45 H 7.989930 6.770222 7.381687 9.192343 11.158632 46 H 5.410893 4.802435 4.451678 5.925615 9.461386 47 H 9.690554 8.521891 8.767130 10.624946 13.251750 48 H 7.718413 7.075178 6.510547 7.982189 11.878150 41 42 43 44 45 41 H 0.000000 42 H 6.127789 0.000000 43 H 10.392915 7.469122 0.000000 44 H 5.467763 4.156336 9.292057 0.000000 45 H 11.550227 9.157811 2.244033 10.207102 0.000000 46 H 8.379025 8.122468 4.776645 7.799277 4.282110 47 H 13.082074 11.137391 4.688563 11.499696 2.448234 48 H 10.402859 10.324407 6.323717 9.442926 4.943874 46 47 48 46 H 0.000000 47 H 4.941885 0.000000 48 H 2.473586 4.291381 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900902 0.0620264 0.0603177 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3732775904 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3334617013 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125083.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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3312. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3335 437. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3312. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3100 590. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55927188 A.U. after 4 cycles NFock= 4 Conv=0.18D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000663 -0.000003385 -0.000002022 2 9 0.000000368 -0.000003310 -0.000000815 3 9 0.000000185 0.000000028 -0.000000493 4 8 -0.000000205 0.000001320 0.000000666 5 7 -0.000000342 -0.000001721 0.000003014 6 7 0.000000359 0.000000125 -0.000001423 7 7 -0.000001126 -0.000000580 0.000003616 8 7 -0.000001225 -0.000002563 0.000004690 9 7 -0.000000405 0.000004835 0.000000351 10 6 0.000000075 -0.000000255 -0.000000045 11 6 0.000000405 -0.000000575 -0.000001838 12 6 -0.000000192 -0.000001716 0.000001322 13 6 0.000000022 -0.000000200 -0.000000116 14 6 0.000000615 0.000000973 -0.000003121 15 6 0.000000433 -0.000000982 -0.000001684 16 6 0.000000139 -0.000001761 -0.000000512 17 6 -0.000000153 0.000001405 0.000000122 18 6 0.000000251 -0.000000751 -0.000001356 19 6 0.000000367 -0.000001674 -0.000000642 20 6 -0.000000120 0.000001499 0.000000050 21 6 -0.000000505 -0.000002639 0.000003799 22 6 0.000000537 -0.000002384 -0.000001634 23 6 -0.000000004 -0.000000032 -0.000000505 24 6 0.000000224 0.000000493 -0.000000964 25 6 -0.000000767 0.000000008 0.000005708 26 6 0.000000254 -0.000000212 -0.000001025 27 6 -0.000000028 0.000002333 -0.000000641 28 6 0.000000087 0.000000885 -0.000000674 29 6 -0.000000184 0.000003443 -0.000000204 30 6 -0.000000124 0.000002751 -0.000000303 31 6 -0.000000295 0.000003812 0.000000138 32 1 0.000000634 -0.000001810 -0.000002381 33 1 -0.000000250 -0.000001620 0.000001661 34 1 0.000000048 -0.000003192 0.000000785 35 1 0.000000422 0.000002212 -0.000002591 36 1 0.000000604 0.000001348 -0.000003166 37 1 0.000000901 0.000000730 -0.000004415 38 1 -0.000000520 0.000001441 0.000001915 39 1 -0.000000266 0.000002603 0.000000480 40 1 0.000000395 -0.000002901 -0.000001022 41 1 -0.000000235 0.000002767 0.000000243 42 1 -0.000000371 -0.000004203 0.000003089 43 1 0.000000586 -0.000003403 -0.000001703 44 1 -0.000001361 0.000000405 0.000006186 45 1 0.000000394 -0.000001624 -0.000001354 46 1 -0.000000083 0.000002864 -0.000000538 47 1 0.000000133 0.000000339 -0.000000728 48 1 -0.000000341 0.000004871 0.000000081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006186 RMS 0.000001823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000361 RMS 0.000000046 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= 2.27D-11 DEPred=-9.01D-12 R=-2.52D+00 Trust test=-2.52D+00 RLast= 4.91D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00093 0.00240 0.00315 0.00383 0.00631 Eigenvalues --- 0.00820 0.00993 0.01250 0.01418 0.01609 Eigenvalues --- 0.01746 0.01868 0.01936 0.02117 0.02122 Eigenvalues --- 0.02180 0.02185 0.02194 0.02225 0.02231 Eigenvalues --- 0.02236 0.02242 0.02256 0.02268 0.02285 Eigenvalues --- 0.02299 0.02316 0.02320 0.02333 0.02482 Eigenvalues --- 0.02528 0.02539 0.03088 0.03260 0.03976 Eigenvalues --- 0.04669 0.04971 0.05076 0.05213 0.05579 Eigenvalues --- 0.05668 0.05749 0.06028 0.06419 0.06547 Eigenvalues --- 0.07633 0.08177 0.08608 0.09377 0.12662 Eigenvalues --- 0.14461 0.15464 0.15593 0.15982 0.15988 Eigenvalues --- 0.16001 0.16002 0.16003 0.16006 0.16018 Eigenvalues --- 0.16038 0.16053 0.16074 0.16520 0.17145 Eigenvalues --- 0.17908 0.19579 0.20276 0.21890 0.22215 Eigenvalues --- 0.22392 0.22861 0.23129 0.23845 0.24083 Eigenvalues --- 0.24371 0.24623 0.24733 0.24968 0.25076 Eigenvalues --- 0.25269 0.25854 0.26233 0.26892 0.27698 Eigenvalues --- 0.28569 0.29496 0.29677 0.30365 0.31807 Eigenvalues --- 0.33196 0.33567 0.34095 0.34633 0.34968 Eigenvalues --- 0.35008 0.35060 0.35299 0.35408 0.35878 Eigenvalues --- 0.35934 0.35945 0.35981 0.36024 0.36062 Eigenvalues --- 0.36152 0.36306 0.36440 0.36491 0.36866 Eigenvalues --- 0.37662 0.41634 0.42105 0.42427 0.42965 Eigenvalues --- 0.43529 0.44777 0.45400 0.46359 0.46739 Eigenvalues --- 0.47031 0.47401 0.47992 0.48138 0.48340 Eigenvalues --- 0.48555 0.49753 0.50121 0.51837 0.52377 Eigenvalues --- 0.53563 0.53827 0.55891 0.57451 0.61272 Eigenvalues --- 0.65744 0.66322 1.28698 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-5.76956917D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.70651 0.29349 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001571 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29424 0.00000 -0.00000 -0.00000 -0.00000 3.29424 R2 3.23197 0.00000 0.00000 0.00000 0.00000 3.23197 R3 2.55482 -0.00000 -0.00000 -0.00000 -0.00000 2.55482 R4 2.53272 -0.00000 -0.00000 -0.00000 -0.00000 2.53272 R5 2.65782 -0.00000 -0.00000 -0.00000 -0.00000 2.65782 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55153 -0.00000 -0.00000 -0.00000 -0.00000 2.55153 R8 2.73095 -0.00000 -0.00000 -0.00000 -0.00000 2.73095 R9 2.53005 0.00000 0.00000 -0.00000 -0.00000 2.53005 R10 2.44772 0.00000 0.00000 0.00000 0.00000 2.44772 R11 2.59991 -0.00000 -0.00000 -0.00000 -0.00000 2.59991 R12 2.49500 0.00000 0.00000 0.00000 0.00000 2.49500 R13 2.49655 -0.00000 -0.00000 0.00000 0.00000 2.49655 R14 2.55513 -0.00000 -0.00000 -0.00000 -0.00000 2.55513 R15 2.19128 0.00000 0.00000 -0.00000 -0.00000 2.19128 R16 2.93565 0.00000 -0.00000 -0.00000 -0.00000 2.93565 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88452 0.00000 0.00000 0.00000 0.00000 2.88452 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83490 0.00000 0.00000 0.00000 0.00000 2.83490 R21 2.06058 -0.00000 0.00000 0.00000 0.00000 2.06058 R22 2.05696 -0.00000 0.00000 0.00000 0.00000 2.05696 R23 2.05125 0.00000 0.00000 0.00000 0.00000 2.05125 R24 2.62683 0.00000 0.00000 0.00000 0.00000 2.62683 R25 2.63089 0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05731 -0.00000 -0.00000 0.00000 0.00000 2.05731 R28 2.05687 -0.00000 -0.00000 0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 -0.00000 -0.00000 -0.00000 2.60848 R30 2.62327 -0.00000 0.00000 0.00000 0.00000 2.62327 R31 2.04019 -0.00000 -0.00000 0.00000 0.00000 2.04019 R32 2.58624 -0.00000 -0.00000 0.00000 0.00000 2.58624 R33 2.77128 0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61400 0.00000 0.00000 0.00000 0.00000 2.61400 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 -0.00000 -0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 0.00000 -0.00000 0.00000 0.00000 2.03545 R39 2.03388 -0.00000 -0.00000 -0.00000 -0.00000 2.03388 R40 2.64394 0.00000 -0.00000 -0.00000 -0.00000 2.64394 R41 2.64322 0.00000 0.00000 -0.00000 -0.00000 2.64322 R42 2.03536 -0.00000 -0.00000 0.00000 0.00000 2.03536 R43 2.60995 -0.00000 0.00000 -0.00000 -0.00000 2.60995 R44 2.04208 -0.00000 -0.00000 -0.00000 -0.00000 2.04208 R45 2.61162 -0.00000 -0.00000 0.00000 -0.00000 2.61162 R46 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R47 2.64376 -0.00000 -0.00000 -0.00000 -0.00000 2.64376 R48 2.04132 -0.00000 -0.00000 0.00000 0.00000 2.04132 R49 2.64143 -0.00000 0.00000 0.00000 0.00000 2.64143 R50 2.04158 -0.00000 -0.00000 0.00000 0.00000 2.04158 R51 2.69603 -0.00000 -0.00000 0.00000 0.00000 2.69603 A1 1.56030 -0.00000 0.00000 -0.00000 -0.00000 1.56030 A2 1.86446 -0.00000 -0.00000 -0.00000 -0.00000 1.86446 A3 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A4 1.91283 -0.00000 0.00000 -0.00000 -0.00000 1.91283 A5 2.26839 -0.00000 -0.00000 -0.00000 -0.00000 2.26839 A6 1.95332 -0.00000 -0.00000 -0.00000 -0.00000 1.95332 A7 1.79044 -0.00000 -0.00000 0.00000 0.00000 1.79044 A8 1.79170 0.00000 0.00000 0.00000 0.00000 1.79170 A9 1.87202 -0.00000 0.00000 0.00000 0.00000 1.87202 A10 1.89700 -0.00000 0.00000 -0.00000 -0.00000 1.89700 A11 1.92941 0.00000 -0.00000 -0.00000 -0.00000 1.92941 A12 1.92145 0.00000 -0.00000 -0.00000 -0.00000 1.92145 A13 1.91215 0.00000 -0.00000 -0.00000 -0.00000 1.91215 A14 1.93090 -0.00000 0.00000 0.00000 0.00000 1.93090 A15 1.93901 -0.00000 0.00000 0.00000 0.00000 1.93901 A16 1.94823 0.00000 0.00000 0.00000 0.00000 1.94823 A17 1.85396 0.00000 -0.00000 -0.00000 -0.00000 1.85396 A18 1.92368 -0.00000 -0.00000 -0.00000 -0.00000 1.92368 A19 1.91271 0.00000 0.00000 0.00000 0.00000 1.91271 A20 1.88398 -0.00000 0.00000 -0.00000 -0.00000 1.88398 A21 1.92838 0.00000 0.00000 0.00000 0.00000 1.92838 A22 1.90165 -0.00000 0.00000 0.00000 0.00000 1.90165 A23 1.88102 0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89118 -0.00000 -0.00000 -0.00000 -0.00000 1.89118 A25 1.95426 -0.00000 -0.00000 -0.00000 -0.00000 1.95426 A26 1.90677 -0.00000 -0.00000 -0.00000 -0.00000 1.90677 A27 2.13823 0.00000 0.00000 0.00000 0.00000 2.13823 A28 2.11114 -0.00000 -0.00000 -0.00000 -0.00000 2.11114 A29 2.03381 -0.00000 -0.00000 -0.00000 -0.00000 2.03381 A30 1.91715 -0.00000 -0.00000 -0.00000 -0.00000 1.91715 A31 1.93000 -0.00000 -0.00000 -0.00000 -0.00000 1.93000 A32 1.92166 -0.00000 -0.00000 0.00000 0.00000 1.92166 A33 1.90157 0.00000 0.00000 -0.00000 0.00000 1.90157 A34 1.89802 0.00000 0.00000 0.00000 0.00000 1.89802 A35 1.89490 0.00000 0.00000 0.00000 0.00000 1.89490 A36 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000069 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-9.990421D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746892 -1.564141 2.599593 2 9 0 -3.557587 -0.955813 1.729735 3 9 0 -6.923199 -0.957225 -1.512975 4 8 0 -0.782842 0.323482 -1.210058 5 7 0 -2.190899 1.985913 0.815888 6 7 0 1.565310 -1.041176 0.233474 7 7 0 -1.983118 2.729345 -0.291905 8 7 0 -3.806823 3.454477 0.811461 9 7 0 8.667539 0.760219 -1.745534 10 6 0 -1.504056 -0.181388 -0.113208 11 6 0 -0.862954 -1.542769 0.272711 12 6 0 -1.381215 0.814028 1.059957 13 6 0 -2.968625 -0.393988 -0.487101 14 6 0 -0.774575 -2.470496 -0.935692 15 6 0 0.493555 -1.360728 0.886901 16 6 0 -3.929622 -0.773398 0.442843 17 6 0 -3.407218 -0.212896 -1.795948 18 6 0 2.658497 -0.932433 1.061716 19 6 0 -5.260532 -0.969392 0.133601 20 6 0 -4.733932 -0.399040 -2.159549 21 6 0 -3.286707 2.421437 1.449946 22 6 0 2.399188 -1.179562 2.382586 23 6 0 -5.637092 -0.774501 -1.183084 24 6 0 3.955956 -0.572926 0.480367 25 6 0 -2.977225 3.597041 -0.246682 26 6 0 5.120933 -0.527762 1.253873 27 6 0 4.037544 -0.266577 -0.881962 28 6 0 6.333086 -0.184559 0.687828 29 6 0 5.244991 0.077244 -1.459727 30 6 0 6.401467 0.120424 -0.675828 31 6 0 7.651556 0.473552 -1.265730 32 1 0 -1.516167 -1.984546 1.025798 33 1 0 -0.338945 1.115949 1.145646 34 1 0 -1.705541 0.376906 1.999104 35 1 0 -0.101743 -2.047470 -1.677247 36 1 0 -1.756316 -2.606969 -1.386015 37 1 0 -0.393782 -3.444133 -0.632794 38 1 0 -1.027186 1.259513 -1.300506 39 1 0 -2.679519 0.075291 -2.539578 40 1 0 -5.971722 -1.259388 0.891300 41 1 0 -5.066866 -0.257683 -3.176748 42 1 0 -3.654073 1.967714 2.355126 43 1 0 3.073910 -1.158362 3.220850 44 1 0 -3.099287 4.356417 -1.000682 45 1 0 5.085757 -0.766904 2.307113 46 1 0 3.138013 -0.301553 -1.477885 47 1 0 7.227686 -0.153326 1.292465 48 1 0 5.299084 0.312970 -2.512665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433425 0.000000 3 F 8.724212 4.673598 0.000000 4 O 4.518479 4.240069 6.279805 0.000000 5 N 4.941165 3.369970 6.039895 2.975022 0.000000 6 N 2.557699 5.337617 8.666713 3.075694 4.859175 7 N 5.852157 4.488471 6.283806 2.841099 1.350211 8 N 7.008585 4.511762 5.880299 4.799388 2.183554 9 N 9.328421 12.824818 15.686772 9.475610 11.223587 10 C 3.786564 2.865861 5.650521 1.406457 2.456048 11 C 2.829566 3.119051 6.344928 2.384936 3.809210 12 C 3.543305 2.884014 6.361675 2.398260 1.445155 13 C 4.970111 2.361542 4.124113 2.411447 2.822511 14 C 3.954059 4.140522 6.358367 2.807429 4.993354 15 C 1.743236 4.157652 7.805797 2.977078 4.290844 16 C 5.210242 1.351953 3.580576 3.719872 3.282699 17 C 6.197038 3.606241 3.605027 2.741955 3.624346 18 C 2.533447 6.251919 9.921620 4.310579 5.665140 19 C 6.521042 2.334063 2.340048 4.850428 4.315320 20 C 7.351621 4.101257 2.350004 4.127309 4.583475 21 C 5.785883 3.399629 5.780860 4.212644 1.338844 22 C 1.710285 5.996619 10.106025 5.029070 5.791690 23 C 7.462401 3.583536 1.340257 4.976950 4.846857 24 C 3.971362 7.626326 11.066938 5.110508 6.666638 25 C 6.971953 4.997151 6.157561 4.057042 2.084010 26 C 4.692257 8.702090 12.365315 6.453691 7.744242 27 C 4.963194 8.061143 11.000594 4.867437 6.837391 28 C 6.063304 9.975260 13.459927 7.382175 8.796912 29 C 6.277350 9.419408 12.212200 6.038025 8.007116 30 C 6.748360 10.301833 13.394360 7.207006 8.918185 31 C 8.171126 11.690200 14.646902 8.435917 10.173215 32 H 2.788370 2.391905 6.061085 3.296030 4.032849 33 H 3.236648 3.872081 7.397211 2.524755 2.072514 34 H 3.184757 2.297558 6.429508 3.339602 2.055353 35 H 4.386930 4.974143 6.909985 2.510692 5.181551 36 H 4.820645 3.959646 5.425353 3.092920 5.111928 37 H 3.909455 4.667220 7.042210 3.831387 5.900315 38 H 5.131389 4.526915 6.302543 0.971617 2.522104 39 H 6.390549 4.478974 4.486515 2.329508 3.892092 40 H 6.939086 2.573554 2.603296 5.817702 4.983201 41 H 8.298960 5.180626 2.589107 4.749577 5.407962 42 H 5.648208 2.991226 5.848476 4.863949 2.123785 43 H 2.442464 6.800088 11.063080 6.058328 6.586996 44 H 7.925155 5.990409 6.566547 4.655568 3.121599 45 H 4.421186 8.664667 12.603346 6.928196 7.921584 46 H 4.892588 7.453049 10.082616 3.979386 6.236281 47 H 6.760154 10.823923 14.448678 8.405863 9.670223 48 H 7.097970 9.901938 12.328705 6.219865 8.365276 6 7 8 9 10 6 N 0.000000 7 N 5.204248 0.000000 8 N 7.028853 2.251474 0.000000 9 N 7.589674 10.928265 13.015643 0.000000 10 C 3.206311 2.955301 4.401962 10.344682 0.000000 11 C 2.479839 4.452474 5.824867 10.010364 1.553481 12 C 3.578668 2.420384 3.594063 10.433175 1.543458 13 C 4.636232 3.280935 4.147230 11.760790 1.526420 14 C 2.980766 5.377117 6.881306 10.012336 2.539416 15 C 1.295276 4.924651 6.456403 8.845459 2.526165 16 C 5.505435 4.074057 4.245690 12.877478 2.557936 17 C 5.434210 3.598192 4.517509 12.114011 2.540597 18 C 1.375815 6.065104 7.817158 6.845021 4.389915 19 C 6.826950 4.960157 4.705675 14.160292 3.846164 20 C 6.768999 4.565289 4.953385 13.457887 3.829750 21 C 6.083713 2.197316 1.321118 12.484980 3.520795 22 C 2.309369 6.452678 7.902994 7.752184 4.739267 23 C 7.345226 5.140298 5.021190 14.397714 4.310267 24 C 2.448551 6.839152 8.751590 5.378748 5.506121 25 C 6.509856 1.320299 1.352119 12.078685 4.057656 26 C 3.734603 7.966537 9.785641 4.820140 6.773430 27 C 2.820664 6.750710 8.845791 4.820469 5.595317 28 C 4.865379 8.866226 10.773839 3.501932 7.877973 29 C 4.202124 7.787362 9.924683 3.501710 6.886918 30 C 5.056141 8.789490 10.841454 2.586251 7.931262 31 C 6.448597 9.943032 12.020611 1.159574 9.251080 32 H 3.318618 4.916824 5.905591 10.905132 2.132806 33 H 3.018515 2.715309 4.196018 9.465845 2.150647 34 H 3.978300 3.295412 3.911179 11.034946 2.194117 35 H 2.728103 5.317584 7.084681 9.208044 2.809797 36 H 4.013434 5.452042 6.765693 10.960108 2.750839 37 H 3.219109 6.383888 7.831062 10.050986 3.485424 38 H 3.790422 2.022742 4.123669 9.717769 1.926987 39 H 5.191810 3.546972 4.890723 11.395410 2.708296 40 H 7.568831 5.763587 5.187840 15.011318 4.704377 41 H 7.498615 5.172442 5.592285 13.846240 4.699437 42 H 6.387236 3.221637 2.148650 13.042070 3.915851 43 H 3.348734 7.281980 8.627161 7.722345 5.747015 44 H 7.239863 2.096559 2.144287 12.326623 4.891222 45 H 4.094967 8.303472 9.956657 5.620073 7.044602 46 H 2.439095 6.067856 8.220682 5.636901 4.839999 47 H 5.828571 9.780538 11.619294 3.483845 8.844208 48 H 4.828670 7.987559 10.190015 3.483535 7.230801 11 12 13 14 15 11 C 0.000000 12 C 2.538276 0.000000 13 C 2.516120 2.524394 0.000000 14 C 1.526016 3.890852 3.054010 0.000000 15 C 1.500162 2.876504 3.848267 2.482254 0.000000 16 C 3.166279 3.065147 1.390058 3.838596 4.484042 17 C 3.538530 3.649035 1.392207 3.573180 4.871471 18 C 3.660008 4.401068 5.861165 4.259255 2.213813 19 C 4.436981 4.368962 2.443194 4.849795 5.816367 20 C 4.712587 4.803901 2.431752 4.633062 6.126363 21 C 4.793265 2.523243 3.432192 5.994421 5.377004 22 C 3.901931 4.473834 6.137234 4.769722 2.429266 23 C 5.049947 5.066275 2.783863 5.155742 6.497178 24 C 4.919921 5.544814 6.994129 5.289983 3.574091 25 C 5.581896 3.464060 3.998273 6.491641 6.157174 26 C 6.148156 6.641982 8.275858 6.582205 4.716050 27 C 5.193922 5.856766 7.018444 5.293074 4.109246 28 C 7.334852 7.787560 9.377961 7.640691 5.960128 29 C 6.552312 7.127290 8.284417 6.557497 5.490954 30 C 7.512507 8.004010 9.386100 7.633870 6.288033 31 C 8.884213 9.333579 10.683967 8.931743 7.696453 32 H 1.090410 2.802034 2.632180 2.152568 2.108892 33 H 2.846996 1.088497 3.443979 4.169452 2.625630 34 H 2.715794 1.085477 2.893246 4.193736 3.015359 35 H 2.153254 4.161431 3.517025 1.086995 2.720450 36 H 2.163790 4.222168 2.678624 1.088683 3.432373 37 H 2.157602 4.687469 3.994300 1.088448 2.727163 38 H 3.217883 2.428081 2.676730 3.756311 3.736719 39 H 3.718467 3.897176 2.125198 3.561221 4.885827 40 H 5.153878 5.039867 3.415772 5.640480 6.466072 41 H 5.587762 5.716840 3.414000 5.323780 6.974828 42 H 4.944723 2.859080 3.758421 6.230466 5.516976 43 H 4.933375 5.329908 7.130596 5.814582 3.485183 44 H 6.436079 4.443706 4.779873 7.212160 7.011221 45 H 6.334661 6.773217 8.533450 6.910970 4.843341 46 H 4.540148 5.301753 6.187183 4.506288 3.702327 47 H 8.272177 8.666199 10.353238 8.623812 6.853526 48 H 7.012332 7.592172 8.541528 6.864681 6.119756 16 17 18 19 20 16 C 0.000000 17 C 2.366274 0.000000 18 C 6.619033 6.743655 0.000000 19 C 1.380350 2.780327 7.973317 0.000000 20 C 2.749455 1.388173 8.081402 2.420981 0.000000 21 C 3.410948 4.182112 6.837003 4.138414 4.803957 22 C 6.631847 7.218653 1.368581 7.985826 8.492444 23 C 2.357773 2.379777 8.595397 1.383271 1.382083 24 C 7.888215 7.715412 1.466497 9.231527 9.083697 25 C 4.525841 4.135304 7.347747 5.119611 4.765894 26 C 9.090140 9.062556 2.502853 10.451070 10.430071 27 C 8.092448 7.500850 2.474474 9.379741 8.865020 28 C 10.282505 10.052038 3.768516 11.633362 11.429455 29 C 9.408341 8.663600 3.750610 10.677086 10.014764 30 C 10.429848 9.878061 4.258802 11.740745 11.245816 31 C 11.772756 11.092738 5.685459 13.067603 12.448319 32 H 2.762513 3.831067 4.305351 3.980807 4.797320 33 H 4.117830 4.453438 3.631469 5.440120 5.703983 34 H 2.948166 4.200714 4.651654 4.234452 5.202657 35 H 4.557488 3.782317 4.045262 5.572659 4.940356 36 H 3.380823 2.936854 5.318461 4.155770 3.786754 37 H 4.559823 4.568876 4.300745 5.513344 5.517289 38 H 3.949193 2.842183 4.895812 4.994587 4.150749 39 H 3.343331 1.079621 6.517610 3.859906 2.142434 40 H 2.146503 3.859162 8.638091 1.078886 3.402940 41 H 3.828933 2.159408 8.837482 3.391526 1.079593 42 H 3.353573 4.695468 7.066279 4.017771 5.210558 43 H 7.544201 8.250284 2.210310 8.889867 9.512500 44 H 5.393349 4.648213 8.085635 5.858483 5.160369 45 H 9.206118 9.448422 2.733132 10.574066 10.794105 46 H 7.339162 6.553555 2.660360 8.577789 7.902006 47 H 11.206777 11.074432 4.640878 12.568394 12.452192 48 H 9.751114 8.751566 4.615184 10.961417 10.064445 21 22 23 24 25 21 C 0.000000 22 C 6.794587 0.000000 23 C 4.761426 8.801129 0.000000 24 C 7.896991 2.531792 9.738289 0.000000 25 C 2.087192 7.657336 5.202127 8.123190 0.000000 26 C 8.912049 3.017737 11.033346 1.399114 9.211179 27 C 8.142965 3.764974 9.692639 1.398731 8.033561 28 C 9.995622 4.397476 12.129860 2.417564 10.092358 29 C 9.314038 4.943838 10.918870 2.418326 9.025812 30 C 10.182057 5.202124 12.082429 2.792498 10.011538 31 C 11.437428 6.605329 13.347383 4.219174 11.125000 32 H 4.767326 4.221241 4.829636 5.677526 5.908300 33 H 3.238240 3.781106 6.088280 4.662732 3.880066 34 H 2.642304 4.406636 5.187403 5.938121 4.126743 35 H 6.316206 4.846665 5.701292 4.826438 6.494260 36 H 5.972406 5.788615 4.296457 6.344349 6.424830 37 H 6.863799 4.692705 5.909488 5.329464 7.510086 38 H 3.744394 5.590554 5.040063 5.600094 3.221371 39 H 4.667909 7.183009 3.362953 7.319139 4.212923 40 H 4.590192 8.503084 2.156423 9.959864 5.817811 41 H 5.634975 9.354037 2.137044 9.740903 5.273593 42 H 1.077114 6.822614 4.896023 8.239060 3.143603 43 H 7.510560 1.076283 9.768497 2.937854 8.441200 44 H 3.128074 8.504515 5.727132 8.733177 1.077064 45 H 8.999912 2.719125 11.276570 2.156636 9.517225 46 H 7.567291 4.027406 8.792784 2.139491 7.356020 47 H 10.826203 5.055287 13.115514 3.397026 10.980639 48 H 9.688329 5.882221 11.070244 3.398094 9.187877 26 27 28 29 30 26 C 0.000000 27 C 2.409095 0.000000 28 C 1.381126 2.782172 0.000000 29 C 2.782992 1.382010 2.421670 0.000000 30 C 2.404923 2.404244 1.399017 1.397783 0.000000 31 C 3.708784 3.708928 2.447011 2.446681 1.426677 32 H 6.798922 6.118389 8.060084 7.492802 8.367518 33 H 5.702961 5.017592 6.812996 6.248777 7.052800 34 H 6.926365 6.457371 8.164202 7.769376 8.540762 35 H 6.178779 4.575779 7.104297 5.757542 6.927794 36 H 7.654323 6.268997 8.695247 7.498582 8.630901 37 H 6.517424 5.458535 7.590759 6.699230 7.673548 38 H 6.893371 5.306187 7.759666 6.384616 7.541395 39 H 8.694883 6.927013 9.576572 7.997747 9.270378 40 H 11.122667 10.213498 12.353338 11.538135 12.548130 41 H 11.112812 9.389164 12.037408 10.459193 11.743944 42 H 9.189172 8.638968 10.351594 9.865106 10.663632 43 H 2.908085 4.307776 4.241075 5.305480 5.281290 44 H 9.823962 8.504148 10.603829 9.388771 10.407377 45 H 1.080621 3.394007 2.125333 3.863551 3.378814 46 H 3.383140 1.079584 3.861669 2.140834 3.386958 47 H 2.140117 3.862378 1.080218 3.399824 2.152151 48 H 3.863337 2.141622 3.399978 1.080356 2.150882 31 32 33 34 35 31 C 0.000000 32 H 9.764246 0.000000 33 H 8.371112 3.318627 0.000000 34 H 9.910789 2.561180 1.772614 0.000000 35 H 8.163243 3.051395 4.246435 4.686718 0.000000 36 H 9.900108 2.502384 4.719997 4.512773 1.770725 37 H 8.970861 2.478118 4.894917 4.821611 1.768287 38 H 8.714328 4.021780 2.545181 3.482325 3.454637 39 H 10.416930 4.278811 4.487999 4.651799 3.448864 40 H 13.901423 4.516183 6.118423 4.701595 6.455630 41 H 12.881962 5.766360 6.551580 6.204084 5.486737 42 H 11.964964 4.685948 3.630209 2.540512 6.708262 43 H 6.614181 5.154575 4.596361 5.166513 5.904798 44 H 11.433614 6.842565 4.767268 5.174722 7.103012 45 H 4.570259 6.834459 5.858458 6.893830 6.665218 46 H 4.584525 5.546376 4.580553 6.000814 3.685646 47 H 2.667771 8.937530 7.673755 8.976805 8.131881 48 H 2.667351 8.015419 6.768706 8.332161 5.953026 36 37 38 39 40 36 H 0.000000 37 H 1.767678 0.000000 38 H 3.935559 4.792842 0.000000 39 H 3.062275 4.609422 2.380732 0.000000 40 H 4.977126 6.181374 5.966348 4.938713 0.000000 41 H 4.436847 6.201845 4.705442 2.493247 4.286163 42 H 6.206879 6.988938 4.556943 5.337522 4.234203 43 H 6.830282 5.665705 6.565650 8.234462 9.341331 44 H 7.102168 8.264604 3.738223 4.568637 6.585419 45 H 7.989931 6.770226 7.381691 9.192346 11.158625 46 H 5.410900 4.802455 4.451660 5.925613 9.461383 47 H 9.690558 8.521902 8.767128 10.624949 13.251743 48 H 7.718422 7.075200 6.510527 7.982188 11.878145 41 42 43 44 45 41 H 0.000000 42 H 6.127807 0.000000 43 H 10.392916 7.469108 0.000000 44 H 5.467774 4.156337 9.292065 0.000000 45 H 11.550229 9.157787 2.244033 10.207099 0.000000 46 H 8.379028 8.122437 4.776645 7.799252 4.282110 47 H 13.082078 11.137358 4.688563 11.499682 2.448234 48 H 10.402863 10.324368 6.323717 9.442891 4.943874 46 47 48 46 H 0.000000 47 H 4.941885 0.000000 48 H 2.473587 4.291381 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900899 0.0620266 0.0603177 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3736743262 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3338584407 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125083.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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2273. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3311 1614. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2273. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 808 239. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55927188 A.U. after 3 cycles NFock= 3 Conv=0.51D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000634 -0.000003153 -0.000002015 2 9 0.000000407 -0.000003338 -0.000000862 3 9 0.000000078 0.000000017 -0.000000539 4 8 -0.000000219 0.000001407 0.000000653 5 7 -0.000000634 -0.000001682 0.000002795 6 7 0.000000189 0.000000118 -0.000001393 7 7 -0.000000535 0.000000081 0.000004350 8 7 -0.000000828 -0.000001824 0.000005443 9 7 -0.000000353 0.000004791 0.000000348 10 6 -0.000000050 -0.000000250 0.000000045 11 6 0.000000472 -0.000000658 -0.000001815 12 6 -0.000000190 -0.000001782 0.000001326 13 6 -0.000000013 -0.000000238 -0.000000143 14 6 0.000000585 0.000001028 -0.000003103 15 6 0.000000437 -0.000001081 -0.000001754 16 6 0.000000302 -0.000001711 -0.000000600 17 6 -0.000000077 0.000001411 0.000000229 18 6 0.000000360 -0.000000623 -0.000001343 19 6 0.000000303 -0.000001705 -0.000000637 20 6 -0.000000088 0.000001529 -0.000000011 21 6 -0.000000602 -0.000003119 0.000003536 22 6 0.000000523 -0.000002545 -0.000001632 23 6 0.000000077 -0.000000056 -0.000000397 24 6 0.000000191 0.000000498 -0.000000979 25 6 -0.000001315 -0.000001038 0.000004726 26 6 0.000000268 -0.000000202 -0.000000999 27 6 -0.000000001 0.000002346 -0.000000654 28 6 0.000000110 0.000000908 -0.000000728 29 6 -0.000000128 0.000003439 -0.000000210 30 6 -0.000000085 0.000002731 -0.000000326 31 6 -0.000000455 0.000003850 0.000000166 32 1 0.000000640 -0.000001798 -0.000002398 33 1 -0.000000266 -0.000001639 0.000001661 34 1 0.000000048 -0.000003144 0.000000768 35 1 0.000000406 0.000002185 -0.000002590 36 1 0.000000612 0.000001336 -0.000003179 37 1 0.000000900 0.000000727 -0.000004424 38 1 -0.000000502 0.000001396 0.000001896 39 1 -0.000000297 0.000002618 0.000000474 40 1 0.000000402 -0.000002915 -0.000001013 41 1 -0.000000246 0.000002779 0.000000227 42 1 -0.000000396 -0.000004165 0.000003055 43 1 0.000000609 -0.000003427 -0.000001668 44 1 -0.000001368 0.000000474 0.000006219 45 1 0.000000394 -0.000001621 -0.000001336 46 1 -0.000000065 0.000002864 -0.000000546 47 1 0.000000117 0.000000336 -0.000000708 48 1 -0.000000353 0.000004847 0.000000085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006219 RMS 0.000001823 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 0.000000047 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= 3.18D-12 DEPred=-9.99D-12 R=-3.19D-01 Trust test=-3.19D-01 RLast= 4.26D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00096 0.00186 0.00310 0.00397 0.00621 Eigenvalues --- 0.00838 0.00996 0.01262 0.01421 0.01609 Eigenvalues --- 0.01765 0.01868 0.01925 0.02116 0.02122 Eigenvalues --- 0.02180 0.02187 0.02201 0.02226 0.02230 Eigenvalues --- 0.02235 0.02243 0.02256 0.02268 0.02285 Eigenvalues --- 0.02299 0.02316 0.02320 0.02333 0.02485 Eigenvalues --- 0.02530 0.02539 0.03156 0.03276 0.04009 Eigenvalues --- 0.04712 0.04987 0.05077 0.05231 0.05585 Eigenvalues --- 0.05672 0.05749 0.06030 0.06421 0.06581 Eigenvalues --- 0.07648 0.08139 0.08562 0.09404 0.12691 Eigenvalues --- 0.14737 0.15460 0.15597 0.15981 0.15986 Eigenvalues --- 0.16001 0.16002 0.16003 0.16004 0.16018 Eigenvalues --- 0.16034 0.16053 0.16077 0.16517 0.17148 Eigenvalues --- 0.18030 0.19540 0.20407 0.21902 0.22201 Eigenvalues --- 0.22560 0.22872 0.23115 0.23924 0.24074 Eigenvalues --- 0.24360 0.24615 0.24744 0.24969 0.25074 Eigenvalues --- 0.25263 0.25835 0.26256 0.27165 0.27936 Eigenvalues --- 0.28605 0.29495 0.29953 0.30386 0.32054 Eigenvalues --- 0.33205 0.33624 0.34129 0.34631 0.34968 Eigenvalues --- 0.35014 0.35062 0.35315 0.35434 0.35892 Eigenvalues --- 0.35934 0.35951 0.35985 0.36025 0.36060 Eigenvalues --- 0.36150 0.36316 0.36450 0.36499 0.36889 Eigenvalues --- 0.37621 0.41743 0.42143 0.42417 0.42965 Eigenvalues --- 0.43529 0.44938 0.45493 0.46399 0.46692 Eigenvalues --- 0.46993 0.47392 0.47975 0.48137 0.48349 Eigenvalues --- 0.48590 0.49683 0.50119 0.51943 0.52460 Eigenvalues --- 0.53570 0.53830 0.55843 0.57494 0.61805 Eigenvalues --- 0.65749 0.66423 1.28804 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-5.35782836D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.64948605D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004784 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29424 -0.00000 0.00000 0.00000 0.00000 3.29424 R2 3.23197 0.00000 0.00000 -0.00000 -0.00000 3.23197 R3 2.55482 -0.00000 0.00000 0.00000 0.00000 2.55482 R4 2.53272 0.00000 0.00000 0.00000 0.00000 2.53272 R5 2.65782 -0.00000 0.00000 -0.00000 -0.00000 2.65782 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55153 -0.00000 0.00000 0.00000 0.00000 2.55153 R8 2.73095 -0.00000 0.00000 0.00000 0.00000 2.73095 R9 2.53005 -0.00000 0.00000 -0.00000 -0.00000 2.53005 R10 2.44772 -0.00000 0.00000 -0.00000 -0.00000 2.44772 R11 2.59991 0.00000 0.00000 0.00000 0.00000 2.59991 R12 2.49500 -0.00000 0.00000 -0.00000 -0.00000 2.49500 R13 2.49655 0.00000 0.00000 -0.00000 -0.00000 2.49655 R14 2.55513 0.00000 0.00000 0.00000 0.00000 2.55514 R15 2.19128 0.00000 0.00000 0.00000 0.00000 2.19128 R16 2.93565 0.00000 0.00000 0.00000 0.00000 2.93565 R17 2.91671 0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88452 -0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83490 -0.00000 0.00000 -0.00000 -0.00000 2.83490 R21 2.06058 -0.00000 0.00000 -0.00000 -0.00000 2.06058 R22 2.05696 -0.00000 0.00000 -0.00000 -0.00000 2.05696 R23 2.05125 -0.00000 0.00000 -0.00000 -0.00000 2.05125 R24 2.62683 -0.00000 0.00000 -0.00000 -0.00000 2.62683 R25 2.63089 -0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 -0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.05731 -0.00000 0.00000 -0.00000 -0.00000 2.05731 R28 2.05687 -0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 -0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62327 0.00000 0.00000 -0.00000 -0.00000 2.62327 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58624 0.00000 0.00000 -0.00000 -0.00000 2.58624 R33 2.77128 0.00000 0.00000 -0.00000 -0.00000 2.77128 R34 2.61400 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 1.86446 A3 2.09305 -0.00000 0.00000 -0.00000 -0.00000 2.09305 A4 1.91283 0.00000 0.00000 -0.00000 -0.00000 1.91283 A5 2.26839 -0.00000 0.00000 0.00000 0.00000 2.26839 A6 1.95332 0.00000 0.00000 0.00000 0.00000 1.95332 A7 1.79044 -0.00000 0.00000 0.00000 0.00000 1.79044 A8 1.79170 -0.00000 0.00000 -0.00000 -0.00000 1.79170 A9 1.87202 0.00000 0.00000 -0.00000 -0.00000 1.87202 A10 1.89700 0.00000 0.00000 -0.00000 -0.00000 1.89700 A11 1.92941 0.00000 0.00000 0.00000 0.00000 1.92941 A12 1.92145 -0.00000 0.00000 0.00000 0.00000 1.92145 A13 1.91215 -0.00000 0.00000 0.00000 0.00000 1.91215 A14 1.93090 0.00000 0.00000 -0.00000 -0.00000 1.93090 A15 1.93901 0.00000 0.00000 -0.00000 -0.00000 1.93901 A16 1.94823 0.00000 0.00000 -0.00000 -0.00000 1.94823 A17 1.85396 -0.00000 0.00000 0.00000 0.00000 1.85396 A18 1.92368 -0.00000 0.00000 0.00000 0.00000 1.92368 A19 1.91271 0.00000 0.00000 -0.00000 -0.00000 1.91271 A20 1.88398 0.00000 0.00000 0.00000 0.00000 1.88398 A21 1.92838 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2.07531 A40 2.04814 0.00000 0.00000 -0.00000 -0.00000 2.04814 A41 2.15970 0.00000 0.00000 0.00000 0.00000 2.15970 A42 2.12927 0.00000 0.00000 -0.00000 -0.00000 2.12927 A43 2.06000 0.00000 0.00000 0.00000 0.00000 2.06000 A44 2.09390 -0.00000 0.00000 -0.00000 -0.00000 2.09390 A45 2.00005 -0.00000 0.00000 -0.00000 -0.00000 2.00005 A46 2.07569 -0.00000 0.00000 0.00000 0.00000 2.07569 A47 2.20744 0.00000 0.00000 0.00000 0.00000 2.20744 A48 2.04397 -0.00000 0.00000 -0.00000 -0.00000 2.04397 A49 2.11345 0.00000 0.00000 -0.00000 -0.00000 2.11345 A50 2.12576 0.00000 0.00000 0.00000 0.00000 2.12576 A51 2.06680 -0.00000 0.00000 0.00000 0.00000 2.06680 A52 2.12230 0.00000 0.00000 -0.00000 -0.00000 2.12230 A53 2.09408 0.00000 0.00000 -0.00000 -0.00000 2.09408 A54 1.92593 0.00000 0.00000 0.00000 0.00000 1.92593 A55 2.14137 0.00000 0.00000 0.00000 0.00000 2.14137 A56 2.21587 -0.00000 0.00000 -0.00000 -0.00000 2.21587 A57 1.92422 -0.00000 0.00000 0.00000 0.00000 1.92422 A58 2.10744 0.00000 0.00000 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3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D30 -0.92556 -0.00000 0.00000 -0.00001 -0.00001 -0.92558 D31 1.22931 -0.00000 0.00000 -0.00002 -0.00002 1.22930 D32 -3.00449 -0.00000 0.00000 -0.00001 -0.00001 -3.00451 D33 -2.98671 -0.00000 0.00000 -0.00001 -0.00001 -2.98672 D34 -0.83184 -0.00000 0.00000 -0.00001 -0.00001 -0.83185 D35 1.21754 -0.00000 0.00000 -0.00001 -0.00001 1.21753 D36 1.16930 -0.00000 0.00000 -0.00001 -0.00001 1.16929 D37 -2.95901 -0.00000 0.00000 -0.00001 -0.00001 -2.95903 D38 -0.90963 -0.00000 0.00000 -0.00001 -0.00001 -0.90964 D39 1.28794 -0.00000 0.00000 -0.00000 -0.00000 1.28794 D40 -0.79422 -0.00000 0.00000 -0.00000 -0.00000 -0.79422 D41 -2.89837 -0.00000 0.00000 -0.00000 -0.00000 -2.89837 D42 -2.94956 0.00000 0.00000 -0.00000 -0.00000 -2.94957 D43 1.25147 0.00000 0.00000 -0.00000 -0.00000 1.25147 D44 -0.85269 0.00000 0.00000 -0.00000 -0.00000 -0.85269 D45 -0.83356 -0.00000 0.00000 -0.00000 -0.00000 -0.83356 D46 -2.91571 -0.00000 0.00000 -0.00000 -0.00000 -2.91571 D47 1.26332 -0.00000 0.00000 -0.00000 -0.00000 1.26332 D48 -3.04011 -0.00000 0.00000 -0.00001 -0.00001 -3.04012 D49 0.10113 -0.00000 0.00000 -0.00001 -0.00001 0.10112 D50 1.18366 -0.00000 0.00000 -0.00001 -0.00001 1.18365 D51 -1.95829 -0.00000 0.00000 -0.00001 -0.00001 -1.95830 D52 -0.93784 -0.00000 0.00000 -0.00001 -0.00001 -0.93785 D53 2.20340 -0.00000 0.00000 -0.00001 -0.00001 2.20338 D54 1.12641 0.00000 0.00000 -0.00000 -0.00000 1.12641 D55 -0.97300 0.00000 0.00000 -0.00001 -0.00001 -0.97301 D56 -3.06702 0.00000 0.00000 -0.00001 -0.00001 -3.06703 D57 -1.04245 -0.00000 0.00000 -0.00000 -0.00000 -1.04245 D58 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D59 1.04731 0.00000 0.00000 -0.00000 -0.00000 1.04730 D60 -3.11341 -0.00000 0.00000 -0.00000 -0.00000 -3.11341 D61 1.07037 -0.00000 0.00000 -0.00001 -0.00001 1.07036 D62 -1.02366 -0.00000 0.00000 -0.00001 -0.00001 -1.02366 D63 1.84469 -0.00000 0.00000 -0.00003 -0.00003 1.84465 D64 -1.29093 -0.00000 0.00000 -0.00003 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-3.14061 D83 3.13586 -0.00000 0.00000 -0.00000 -0.00000 3.13586 D84 -0.00562 0.00000 0.00000 -0.00000 -0.00000 -0.00562 D85 0.00360 -0.00000 0.00000 -0.00000 -0.00000 0.00360 D86 -3.13952 -0.00000 0.00000 -0.00000 -0.00000 -3.13952 D87 -3.13984 0.00000 0.00000 0.00000 0.00000 -3.13984 D88 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D89 -3.07092 0.00000 0.00000 -0.00002 -0.00002 -3.07094 D90 0.07037 -0.00000 0.00000 -0.00002 -0.00002 0.07035 D91 0.07259 -0.00000 0.00000 -0.00002 -0.00002 0.07257 D92 -3.06930 -0.00000 0.00000 -0.00002 -0.00002 -3.06933 D93 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D94 -0.00070 0.00000 0.00000 -0.00000 -0.00000 -0.00070 D95 -0.00256 0.00000 0.00000 -0.00000 -0.00000 -0.00256 D96 3.13805 0.00000 0.00000 -0.00000 -0.00000 3.13805 D97 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D98 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D99 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00201 D100 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D101 -3.13963 -0.00000 0.00000 -0.00000 -0.00000 -3.13963 D102 0.00728 -0.00000 0.00000 -0.00000 -0.00000 0.00728 D103 0.00227 -0.00000 0.00000 -0.00000 -0.00000 0.00226 D104 -3.13401 0.00000 0.00000 -0.00000 -0.00000 -3.13401 D105 3.14046 0.00000 0.00000 0.00000 0.00000 3.14047 D106 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D107 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D108 -3.14141 -0.00000 0.00000 0.00000 0.00000 -3.14141 D109 -0.00169 -0.00000 0.00000 0.00000 0.00000 -0.00169 D110 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D111 3.13466 -0.00000 0.00000 0.00000 0.00000 3.13466 D112 -0.00406 -0.00000 0.00000 0.00000 0.00000 -0.00406 D113 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D114 -3.14099 -0.00000 0.00000 -0.00000 -0.00000 -3.14099 D115 3.13998 0.00000 0.00000 0.00000 0.00000 3.13998 D116 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13898 -0.00000 0.00000 0.00000 0.00000 3.13898 D120 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D121 0.00059 -0.00000 0.00000 -0.00000 -0.00000 0.00059 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D124 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000233 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-1.772553D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746898 -1.564072 2.599606 2 9 0 -3.557597 -0.955862 1.729719 3 9 0 -6.923180 -0.957252 -1.513023 4 8 0 -0.782841 0.323524 -1.210023 5 7 0 -2.190939 1.985914 0.815922 6 7 0 1.565320 -1.041164 0.233475 7 7 0 -1.983138 2.729369 -0.291852 8 7 0 -3.806889 3.454449 0.811472 9 7 0 8.667569 0.760117 -1.745571 10 6 0 -1.504060 -0.181369 -0.113188 11 6 0 -0.862946 -1.542748 0.272720 12 6 0 -1.381246 0.814035 1.059990 13 6 0 -2.968623 -0.393981 -0.487099 14 6 0 -0.774561 -2.470463 -0.935690 15 6 0 0.493563 -1.360698 0.886908 16 6 0 -3.929622 -0.773425 0.442827 17 6 0 -3.407207 -0.212864 -1.795946 18 6 0 2.658507 -0.932407 1.061715 19 6 0 -5.260527 -0.969433 0.133569 20 6 0 -4.733915 -0.399019 -2.159563 21 6 0 -3.286775 2.421407 1.449953 22 6 0 2.399195 -1.179506 2.382591 23 6 0 -5.637078 -0.774517 -1.183115 24 6 0 3.955969 -0.572923 0.480359 25 6 0 -2.977265 3.597042 -0.246648 26 6 0 5.120942 -0.527730 1.253868 27 6 0 4.037566 -0.266630 -0.881983 28 6 0 6.333099 -0.184553 0.687816 29 6 0 5.245017 0.077165 -1.459755 30 6 0 6.401488 0.120373 -0.675852 31 6 0 7.651582 0.473473 -1.265762 32 1 0 -1.516153 -1.984536 1.025805 33 1 0 -0.338980 1.115968 1.145696 34 1 0 -1.705579 0.376900 1.999128 35 1 0 -0.101738 -2.047423 -1.677246 36 1 0 -1.756302 -2.606946 -1.386010 37 1 0 -0.393754 -3.444098 -0.632802 38 1 0 -1.027186 1.259556 -1.300458 39 1 0 -2.679506 0.075350 -2.539563 40 1 0 -5.971719 -1.259457 0.891255 41 1 0 -5.066842 -0.257642 -3.176761 42 1 0 -3.654158 1.967664 2.355117 43 1 0 3.073917 -1.158293 3.220854 44 1 0 -3.099319 4.356429 -1.000638 45 1 0 5.085761 -0.766828 2.307119 46 1 0 3.138039 -0.301628 -1.477909 47 1 0 7.227696 -0.153297 1.292456 48 1 0 5.299115 0.312846 -2.512702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433430 0.000000 3 F 8.724221 4.673598 0.000000 4 O 4.518450 4.240069 6.279806 0.000000 5 N 4.941135 3.369989 6.039894 2.975019 0.000000 6 N 2.557699 5.337631 8.666713 3.075698 4.859211 7 N 5.852115 4.488496 6.283824 2.841099 1.350211 8 N 7.008562 4.511780 5.880276 4.799375 2.183554 9 N 9.328421 12.824855 15.686774 9.475635 11.223682 10 C 3.786546 2.865861 5.650521 1.406457 2.456047 11 C 2.829567 3.119043 6.344928 2.384935 3.809211 12 C 3.543276 2.884021 6.361673 2.398260 1.445155 13 C 4.970106 2.361542 4.124113 2.411447 2.822510 14 C 3.954074 4.140497 6.358352 2.807435 4.993353 15 C 1.743236 4.157658 7.805800 2.977067 4.290851 16 C 5.210245 1.351953 3.580576 3.719872 3.282708 17 C 6.197034 3.606242 3.605027 2.741955 3.624333 18 C 2.533448 6.251938 9.921623 4.310572 5.665169 19 C 6.521050 2.334063 2.340048 4.850429 4.315328 20 C 7.351622 4.101257 2.350004 4.127309 4.583464 21 C 5.785867 3.399640 5.780830 4.212633 1.338844 22 C 1.710285 5.996635 10.106032 5.029048 5.791690 23 C 7.462407 3.583535 1.340257 4.976950 4.846855 24 C 3.971363 7.626351 11.066940 5.110512 6.666689 25 C 6.971918 4.997173 6.157560 4.057032 2.084010 26 C 4.692257 8.702113 12.365317 6.453685 7.744276 27 C 4.963195 8.061174 11.000596 4.867464 6.837478 28 C 6.063304 9.975287 13.459929 7.382177 8.796963 29 C 6.277351 9.419443 12.212201 6.038056 8.007214 30 C 6.748361 10.301866 13.394361 7.207024 8.918265 31 C 8.171127 11.690235 14.646904 8.435939 10.173304 32 H 2.788376 2.391895 6.061097 3.296030 4.032848 33 H 3.236602 3.872086 7.397209 2.524756 2.072513 34 H 3.184743 2.297565 6.429504 3.339603 2.055353 35 H 4.386944 4.974121 6.909958 2.510695 5.181550 36 H 4.820657 3.959610 5.425334 3.092936 5.111925 37 H 3.909482 4.667198 7.042201 3.831390 5.900315 38 H 5.131349 4.526922 6.302552 0.971617 2.522099 39 H 6.390540 4.478974 4.486515 2.329508 3.892073 40 H 6.939097 2.573553 2.603297 5.817702 4.983213 41 H 8.298961 5.180625 2.589106 4.749577 5.407947 42 H 5.648205 2.991228 5.848430 4.863937 2.123785 43 H 2.442463 6.800106 11.063090 6.058303 6.586991 44 H 7.925116 5.990433 6.566555 4.655560 3.121599 45 H 4.421185 8.664685 12.603349 6.928177 7.921592 46 H 4.892590 7.453082 10.082618 3.979431 6.236386 47 H 6.760153 10.823948 14.448680 8.405859 9.670264 48 H 7.097971 9.901975 12.328706 6.219909 8.365393 6 7 8 9 10 6 N 0.000000 7 N 5.204271 0.000000 8 N 7.028887 2.251474 0.000000 9 N 7.589676 10.928349 13.015760 0.000000 10 C 3.206325 2.955306 4.401953 10.344715 0.000000 11 C 2.479839 4.452477 5.824863 10.010365 1.553481 12 C 3.578707 2.420383 3.594063 10.433253 1.543457 13 C 4.636239 3.280948 4.147215 11.760810 1.526420 14 C 2.980752 5.377122 6.881292 10.012311 2.539416 15 C 1.295276 4.924649 6.456409 8.845461 2.526165 16 C 5.505443 4.074079 4.245690 12.877503 2.557935 17 C 5.434212 3.598195 4.517472 12.114019 2.540597 18 C 1.375815 6.065115 7.817191 6.845022 4.389923 19 C 6.826955 4.960181 4.705671 14.160310 3.846164 20 C 6.768999 4.565296 4.953346 13.457889 3.829749 21 C 6.083752 2.197316 1.321118 12.485095 3.520784 22 C 2.309369 6.452658 7.903002 7.752184 4.739261 23 C 7.345227 5.140315 5.021167 14.397721 4.310267 24 C 2.448552 6.839184 8.751648 5.378748 5.506137 25 C 6.509881 1.320299 1.352120 12.078786 4.057651 26 C 3.734604 7.966549 9.785685 4.820140 6.773439 27 C 2.820664 6.750788 8.845886 4.820469 5.595350 28 C 4.865380 8.866255 10.773903 3.501932 7.877988 29 C 4.202125 7.787452 9.924793 3.501711 6.886953 30 C 5.056142 8.789555 10.841548 2.586251 7.931289 31 C 6.448598 9.943108 12.020719 1.159574 9.251110 32 H 3.318616 4.916828 5.905588 10.905129 2.132806 33 H 3.018563 2.715302 4.196021 9.465938 2.150648 34 H 3.978343 3.295412 3.911181 11.035027 2.194118 35 H 2.728093 5.317586 7.084664 9.208023 2.809794 36 H 4.013425 5.452054 6.765674 10.960086 2.750840 37 H 3.219083 6.383893 7.831052 10.050933 3.485424 38 H 3.790429 2.022741 4.123658 9.717811 1.926988 39 H 5.191810 3.546963 4.890678 11.395413 2.708297 40 H 7.568837 5.763615 5.187847 15.011339 4.704376 41 H 7.498612 5.172443 5.592236 13.846234 4.699437 42 H 6.387281 3.221637 2.148650 13.042192 3.915838 43 H 3.348734 7.281952 8.627166 7.722346 5.747008 44 H 7.239883 2.096559 2.144286 12.326721 4.891219 45 H 4.094968 8.303456 9.956674 5.620072 7.044601 46 H 2.439096 6.067959 8.220791 5.636901 4.840042 47 H 5.828572 9.780555 11.619348 3.483844 8.844218 48 H 4.828670 7.987675 10.190148 3.483536 7.230844 11 12 13 14 15 11 C 0.000000 12 C 2.538278 0.000000 13 C 2.516121 2.524392 0.000000 14 C 1.526016 3.890853 3.054001 0.000000 15 C 1.500162 2.876513 3.848268 2.482254 0.000000 16 C 3.166275 3.065150 1.390058 3.838576 4.484046 17 C 3.538536 3.649029 1.392207 3.573181 4.871472 18 C 3.660008 4.401098 5.861171 4.259249 2.213814 19 C 4.436978 4.368963 2.443195 4.849774 5.816371 20 C 4.712591 4.803895 2.431752 4.633059 6.126364 21 C 4.793260 2.523243 3.432171 5.994406 5.377015 22 C 3.901931 4.473837 6.137234 4.769726 2.429266 23 C 5.049947 5.066273 2.783863 5.155728 6.497181 24 C 4.919921 5.544862 6.994139 5.289969 3.574091 25 C 5.581893 3.464059 3.998269 6.491634 6.157173 26 C 6.148157 6.642016 8.275864 6.582198 4.716051 27 C 5.193922 5.856843 7.018464 5.293045 4.109247 28 C 7.334853 7.787606 9.377970 7.640680 5.960129 29 C 6.552312 7.127373 8.284438 6.557466 5.490955 30 C 7.512507 8.004078 9.386116 7.633848 6.288034 31 C 8.884214 9.333653 10.683985 8.931718 7.696454 32 H 1.090410 2.802030 2.632188 2.152568 2.108892 33 H 2.846997 1.088497 3.443978 4.169459 2.625637 34 H 2.715798 1.085477 2.893245 4.193737 3.015378 35 H 2.153254 4.161436 3.517009 1.086995 2.720453 36 H 2.163790 4.222167 2.678614 1.088683 3.432373 37 H 2.157602 4.687471 3.994295 1.088449 2.727161 38 H 3.217883 2.428078 2.676736 3.756317 3.736706 39 H 3.718477 3.897168 2.125198 3.561235 4.885827 40 H 5.153873 5.039870 3.415772 5.640454 6.466076 41 H 5.587769 5.716833 3.414000 5.323782 6.974829 42 H 4.944717 2.859081 3.758393 6.230447 5.516993 43 H 4.933375 5.329905 7.130595 5.814588 3.485183 44 H 6.436077 4.443705 4.779874 7.212155 7.011217 45 H 6.334662 6.773229 8.533450 6.910974 4.843342 46 H 4.540149 5.301845 6.187209 4.506249 3.702328 47 H 8.272177 8.666236 10.353244 8.623805 6.853527 48 H 7.012332 7.592268 8.541555 6.864642 6.119757 16 17 18 19 20 16 C 0.000000 17 C 2.366274 0.000000 18 C 6.619044 6.743653 0.000000 19 C 1.380351 2.780328 7.973326 0.000000 20 C 2.749455 1.388173 8.081401 2.420981 0.000000 21 C 3.410939 4.182074 6.837044 4.138400 4.803917 22 C 6.631856 7.218648 1.368581 7.985836 8.492443 23 C 2.357773 2.379777 8.595401 1.383271 1.382083 24 C 7.888230 7.715412 1.466497 9.231538 9.083695 25 C 4.525853 4.135282 7.347765 5.119623 4.765875 26 C 9.090153 9.062552 2.502853 10.451081 10.430067 27 C 8.092469 7.500858 2.474474 9.379756 8.865022 28 C 10.282521 10.052037 3.768516 11.633375 11.429452 29 C 9.408365 8.663609 3.750611 10.677102 10.014767 30 C 10.429869 9.878065 4.258802 11.740760 11.245816 31 C 11.772779 11.092744 5.685459 13.067619 12.448319 32 H 2.762515 3.831082 4.305351 3.980812 4.797335 33 H 4.117832 4.453433 3.631504 5.440121 5.703978 34 H 2.948167 4.200708 4.651696 4.234452 5.202651 35 H 4.557465 3.782304 4.045259 5.572632 4.940337 36 H 3.380793 2.936863 5.318456 4.155739 3.786754 37 H 4.559807 4.568882 4.300730 5.513328 5.517292 38 H 3.949201 2.842187 4.895804 4.994597 4.150755 39 H 3.343331 1.079621 6.517604 3.859906 2.142434 40 H 2.146503 3.859162 8.638103 1.078886 3.402941 41 H 3.828932 2.159408 8.837477 3.391526 1.079593 42 H 3.353550 4.695424 7.066331 4.017739 5.210508 43 H 7.544211 8.250279 2.210310 8.889880 9.512498 44 H 5.393366 4.648198 8.085644 5.858502 5.160357 45 H 9.206126 9.448414 2.733132 10.574075 10.794099 46 H 7.339186 6.553569 2.660361 8.577805 7.902012 47 H 11.206792 11.074428 4.640877 12.568406 12.452187 48 H 9.751140 8.751580 4.615184 10.961434 10.064450 21 22 23 24 25 21 C 0.000000 22 C 6.794604 0.000000 23 C 4.761396 8.801134 0.000000 24 C 7.897055 2.531792 9.738292 0.000000 25 C 2.087192 7.657325 5.202124 8.123232 0.000000 26 C 8.912102 3.017736 11.033349 1.399114 9.211203 27 C 8.143060 3.764975 9.692645 1.398731 8.033646 28 C 9.995692 4.397475 12.129863 2.417564 10.092401 29 C 9.314147 4.943839 10.918877 2.418326 9.025912 30 C 10.182153 5.202125 12.082434 2.792498 10.011616 31 C 11.437535 6.605330 13.347389 4.219175 11.125091 32 H 4.767320 4.221243 4.829648 5.677525 5.908299 33 H 3.238246 3.781099 6.088278 4.662791 3.880064 34 H 2.642306 4.406656 5.187399 5.938177 4.126743 35 H 6.316192 4.846672 5.701267 4.826427 6.494248 36 H 5.972383 5.788618 4.296438 6.344338 6.424824 37 H 6.863788 4.692711 5.909480 5.329434 7.510080 38 H 3.744383 5.590524 5.040071 5.600101 3.221361 39 H 4.667868 7.182999 3.362953 7.319134 4.212888 40 H 4.590188 8.503099 2.156424 9.959878 5.817831 41 H 5.634929 9.354033 2.137044 9.740896 5.273565 42 H 1.077114 6.822647 4.895978 8.239135 3.143603 43 H 7.510575 1.076283 9.768503 2.937854 8.441184 44 H 3.128074 8.504497 5.727138 8.733210 1.077064 45 H 8.999940 2.719124 11.276571 2.156636 9.517220 46 H 7.567399 4.027408 8.792792 2.139492 7.356125 47 H 10.826265 5.055286 13.115516 3.397026 10.980670 48 H 9.688455 5.882222 11.070252 3.398094 9.188003 26 27 28 29 30 26 C 0.000000 27 C 2.409095 0.000000 28 C 1.381126 2.782171 0.000000 29 C 2.782992 1.382011 2.421669 0.000000 30 C 2.404924 2.404244 1.399017 1.397783 0.000000 31 C 3.708784 3.708928 2.447011 2.446681 1.426677 32 H 6.798921 6.118386 8.060083 7.492799 8.367516 33 H 5.702999 5.017690 6.813050 6.248881 7.052883 34 H 6.926410 6.457448 8.164258 7.769459 8.540835 35 H 6.178777 4.575752 7.104290 5.757513 6.927776 36 H 7.654318 6.268974 8.695238 7.498557 8.630883 37 H 6.517408 5.458479 7.590732 6.699170 7.673502 38 H 6.893363 5.306230 7.759670 6.384665 7.541424 39 H 8.694873 6.927018 9.576564 7.997753 9.270378 40 H 11.122682 10.213514 12.353354 11.538153 12.548148 41 H 11.112802 9.389160 12.037398 10.459189 11.743936 42 H 9.189239 8.639068 10.351678 9.865219 10.663737 43 H 2.908084 4.307778 4.241075 5.305482 5.281291 44 H 9.823976 8.504227 10.603863 9.388868 10.407449 45 H 1.080621 3.394006 2.125333 3.863551 3.378813 46 H 3.383140 1.079584 3.861668 2.140834 3.386958 47 H 2.140117 3.862377 1.080218 3.399823 2.152151 48 H 3.863336 2.141622 3.399977 1.080356 2.150882 31 32 33 34 35 31 C 0.000000 32 H 9.764243 0.000000 33 H 8.371201 3.318619 0.000000 34 H 9.910867 2.561176 1.772613 0.000000 35 H 8.163223 3.051395 4.246449 4.686723 0.000000 36 H 9.900087 2.502382 4.720002 4.512767 1.770725 37 H 8.970810 2.478120 4.894922 4.821615 1.768287 38 H 8.714364 4.021781 2.545175 3.482322 3.454639 39 H 10.416931 4.278828 4.487993 4.651793 3.448862 40 H 13.901442 4.516184 6.118425 4.701595 6.455600 41 H 12.881954 5.766378 6.551574 6.204076 5.486722 42 H 11.965079 4.685938 3.630219 2.540515 6.708246 43 H 6.614182 5.154577 4.596347 5.166528 5.904805 44 H 11.433701 6.842567 4.767264 5.174723 7.103000 45 H 4.570258 6.834460 5.858467 6.893857 6.665226 46 H 4.584524 5.546374 4.580670 6.000901 3.685605 47 H 2.667771 8.937529 7.673797 8.976853 8.131878 48 H 2.667351 8.015415 6.768825 8.332253 5.952988 36 37 38 39 40 36 H 0.000000 37 H 1.767678 0.000000 38 H 3.935577 4.792845 0.000000 39 H 3.062304 4.609438 2.380732 0.000000 40 H 4.977088 6.181352 5.966359 4.938713 0.000000 41 H 4.436856 6.201853 4.705446 2.493246 4.286163 42 H 6.206846 6.988924 4.556932 5.337479 4.234180 43 H 6.830286 5.665714 6.565615 8.234450 9.341349 44 H 7.102168 8.264600 3.738215 4.568606 6.585447 45 H 7.989935 6.770228 7.381664 9.192332 11.158639 46 H 5.410869 4.802383 4.451728 5.925627 9.461399 47 H 9.690552 8.521883 8.767123 10.624938 13.251759 48 H 7.718389 7.075126 6.510597 7.982200 11.878163 41 42 43 44 45 41 H 0.000000 42 H 6.127751 0.000000 43 H 10.392912 7.469143 0.000000 44 H 5.467752 4.156336 9.292039 0.000000 45 H 11.550219 9.157835 2.244031 10.207083 0.000000 46 H 8.379027 8.122543 4.776647 7.799354 4.282110 47 H 13.082066 11.137436 4.688562 11.499702 2.448233 48 H 10.402860 10.324494 6.323719 9.443018 4.943874 46 47 48 46 H 0.000000 47 H 4.941885 0.000000 48 H 2.473586 4.291380 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900911 0.0620261 0.0603176 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3727169604 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3329010584 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125083.chk" B after Tr= 0.000001 -0.000003 -0.000002 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 26. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 1329 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2936. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3405 455. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55927188 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 0.000000584 -0.000003522 -0.000002140 2 9 0.000000356 -0.000003286 -0.000000876 3 9 0.000000295 0.000000040 -0.000000420 4 8 -0.000000089 0.000001270 0.000000604 5 7 -0.000000333 -0.000001961 0.000002783 6 7 0.000000520 0.000000101 -0.000001446 7 7 -0.000001064 -0.000000597 0.000003549 8 7 -0.000001170 -0.000002614 0.000004501 9 7 -0.000000387 0.000004864 0.000000300 10 6 0.000000254 -0.000000248 -0.000000121 11 6 0.000000317 -0.000000444 -0.000001793 12 6 -0.000000204 -0.000001560 0.000001412 13 6 -0.000000035 -0.000000165 -0.000000149 14 6 0.000000631 0.000000824 -0.000003199 15 6 0.000000444 -0.000000882 -0.000001542 16 6 -0.000000025 -0.000001845 -0.000000284 17 6 -0.000000193 0.000001377 0.000000035 18 6 0.000000004 -0.000000804 -0.000001402 19 6 0.000000556 -0.000001633 -0.000000550 20 6 -0.000000161 0.000001455 0.000000096 21 6 -0.000000428 -0.000002430 0.000004079 22 6 0.000000677 -0.000002327 -0.000001556 23 6 -0.000000140 0.000000002 -0.000000765 24 6 0.000000367 0.000000489 -0.000000890 25 6 -0.000000958 0.000000100 0.000005925 26 6 0.000000297 -0.000000228 -0.000000989 27 6 -0.000000045 0.000002384 -0.000000839 28 6 0.000000039 0.000000839 -0.000000524 29 6 -0.000000266 0.000003427 -0.000000169 30 6 -0.000000074 0.000002794 -0.000000424 31 6 -0.000000348 0.000003772 0.000000247 32 1 0.000000580 -0.000001811 -0.000002361 33 1 -0.000000254 -0.000001611 0.000001722 34 1 0.000000009 -0.000003244 0.000000721 35 1 0.000000434 0.000002240 -0.000002600 36 1 0.000000629 0.000001358 -0.000003142 37 1 0.000000889 0.000000760 -0.000004411 38 1 -0.000000606 0.000001414 0.000001938 39 1 -0.000000251 0.000002599 0.000000510 40 1 0.000000364 -0.000002894 -0.000001021 41 1 -0.000000240 0.000002763 0.000000236 42 1 -0.000000382 -0.000004212 0.000003080 43 1 0.000000619 -0.000003388 -0.000001740 44 1 -0.000001320 0.000000354 0.000006172 45 1 0.000000380 -0.000001615 -0.000001371 46 1 -0.000000069 0.000002862 -0.000000510 47 1 0.000000148 0.000000342 -0.000000723 48 1 -0.000000351 0.000004892 0.000000048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006172 RMS 0.000001827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000400 RMS 0.000000082 Search for a local minimum. Step number 49 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 49 DE= -7.28D-12 DEPred=-1.77D-11 R= 4.10D-01 Trust test= 4.10D-01 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00091 0.00252 0.00317 0.00377 0.00634 Eigenvalues --- 0.00819 0.00989 0.01226 0.01420 0.01610 Eigenvalues --- 0.01744 0.01870 0.01935 0.02117 0.02122 Eigenvalues --- 0.02180 0.02185 0.02196 0.02226 0.02231 Eigenvalues --- 0.02237 0.02242 0.02256 0.02269 0.02285 Eigenvalues --- 0.02300 0.02316 0.02320 0.02333 0.02479 Eigenvalues --- 0.02535 0.02541 0.03194 0.03340 0.03984 Eigenvalues --- 0.04675 0.04982 0.05102 0.05212 0.05581 Eigenvalues --- 0.05668 0.05748 0.06026 0.06418 0.06548 Eigenvalues --- 0.07638 0.08196 0.08589 0.09375 0.12658 Eigenvalues --- 0.14447 0.15440 0.15595 0.15982 0.15987 Eigenvalues --- 0.16001 0.16001 0.16002 0.16004 0.16017 Eigenvalues --- 0.16028 0.16050 0.16074 0.16504 0.17169 Eigenvalues --- 0.17943 0.19610 0.20284 0.21906 0.22168 Eigenvalues --- 0.22408 0.22868 0.23089 0.23837 0.24048 Eigenvalues --- 0.24360 0.24620 0.24734 0.24969 0.25075 Eigenvalues --- 0.25277 0.25854 0.26221 0.26962 0.27733 Eigenvalues --- 0.28557 0.29499 0.29776 0.30374 0.31838 Eigenvalues --- 0.33199 0.33600 0.34101 0.34639 0.34967 Eigenvalues --- 0.35009 0.35065 0.35314 0.35418 0.35864 Eigenvalues --- 0.35934 0.35947 0.35983 0.36021 0.36061 Eigenvalues --- 0.36148 0.36308 0.36443 0.36490 0.36896 Eigenvalues --- 0.37665 0.41683 0.42161 0.42425 0.42969 Eigenvalues --- 0.43529 0.44832 0.45401 0.46378 0.46575 Eigenvalues --- 0.47009 0.47391 0.47938 0.48135 0.48340 Eigenvalues --- 0.48559 0.49724 0.50091 0.51879 0.52408 Eigenvalues --- 0.53559 0.53838 0.55850 0.57494 0.61462 Eigenvalues --- 0.65727 0.66552 1.28685 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-1.46458521D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.24379 0.75621 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003250 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29424 -0.00000 -0.00000 0.00000 -0.00000 3.29424 R2 3.23197 0.00000 0.00000 0.00000 0.00000 3.23197 R3 2.55482 -0.00000 -0.00000 -0.00000 -0.00000 2.55482 R4 2.53272 -0.00000 -0.00000 -0.00000 -0.00000 2.53272 R5 2.65782 -0.00000 0.00000 -0.00000 -0.00000 2.65782 R6 1.83609 0.00000 0.00000 -0.00000 0.00000 1.83609 R7 2.55153 -0.00000 -0.00000 -0.00000 -0.00000 2.55153 R8 2.73095 -0.00000 -0.00000 -0.00000 -0.00000 2.73095 R9 2.53005 0.00000 0.00000 -0.00000 0.00000 2.53005 R10 2.44772 0.00000 0.00000 0.00000 0.00000 2.44772 R11 2.59991 -0.00000 -0.00000 -0.00000 -0.00000 2.59991 R12 2.49500 0.00000 0.00000 0.00000 0.00000 2.49500 R13 2.49655 -0.00000 0.00000 0.00000 0.00000 2.49655 R14 2.55514 -0.00000 -0.00000 0.00000 -0.00000 2.55514 R15 2.19128 0.00000 -0.00000 0.00000 0.00000 2.19128 R16 2.93565 -0.00000 -0.00000 0.00000 -0.00000 2.93565 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88452 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83490 0.00000 0.00000 -0.00000 0.00000 2.83490 R21 2.06058 0.00000 0.00000 -0.00000 0.00000 2.06058 R22 2.05696 0.00000 0.00000 -0.00000 0.00000 2.05696 R23 2.05125 -0.00000 0.00000 -0.00000 0.00000 2.05125 R24 2.62683 0.00000 0.00000 0.00000 0.00000 2.62683 R25 2.63089 0.00000 -0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05731 -0.00000 0.00000 -0.00000 -0.00000 2.05731 R28 2.05687 -0.00000 -0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 -0.00000 -0.00000 -0.00000 2.60848 R30 2.62327 0.00000 0.00000 0.00000 0.00000 2.62327 R31 2.04019 -0.00000 0.00000 -0.00000 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D43 1.25147 -0.00000 0.00000 -0.00000 0.00000 1.25147 D44 -0.85269 -0.00000 0.00000 -0.00000 0.00000 -0.85269 D45 -0.83356 0.00000 0.00000 -0.00000 0.00000 -0.83356 D46 -2.91571 -0.00000 0.00000 -0.00000 -0.00000 -2.91571 D47 1.26332 0.00000 0.00000 -0.00000 0.00000 1.26332 D48 -3.04012 0.00000 0.00001 -0.00000 0.00001 -3.04011 D49 0.10112 0.00000 0.00001 -0.00000 0.00001 0.10112 D50 1.18365 0.00000 0.00001 -0.00000 0.00001 1.18365 D51 -1.95830 0.00000 0.00001 -0.00000 0.00001 -1.95829 D52 -0.93785 0.00000 0.00001 -0.00000 0.00001 -0.93784 D53 2.20338 0.00000 0.00001 -0.00000 0.00001 2.20339 D54 1.12641 -0.00000 0.00000 -0.00000 0.00000 1.12641 D55 -0.97301 -0.00000 0.00000 -0.00000 0.00000 -0.97300 D56 -3.06703 -0.00000 0.00000 -0.00000 0.00000 -3.06702 D57 -1.04245 -0.00000 0.00000 -0.00000 0.00000 -1.04245 D58 3.14132 -0.00000 0.00000 -0.00000 0.00000 3.14132 D59 1.04730 -0.00000 0.00000 -0.00000 0.00000 1.04730 D60 -3.11341 0.00000 0.00000 -0.00000 0.00000 -3.11341 D61 1.07036 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0.00000 -0.00000 0.00000 0.00251 D80 -3.13626 0.00000 0.00000 -0.00000 0.00000 -3.13626 D81 0.00087 0.00000 0.00000 -0.00000 0.00000 0.00087 D82 -3.14061 0.00000 0.00000 -0.00000 -0.00000 -3.14061 D83 3.13586 0.00000 0.00000 -0.00000 0.00000 3.13586 D84 -0.00562 -0.00000 0.00000 -0.00000 0.00000 -0.00562 D85 0.00360 0.00000 0.00000 -0.00000 0.00000 0.00360 D86 -3.13952 0.00000 0.00000 0.00000 0.00000 -3.13952 D87 -3.13984 -0.00000 -0.00000 -0.00000 -0.00000 -3.13984 D88 0.00023 -0.00000 -0.00000 0.00000 -0.00000 0.00023 D89 -3.07094 0.00000 0.00001 0.00001 0.00002 -3.07092 D90 0.07035 0.00000 0.00001 0.00001 0.00002 0.07037 D91 0.07257 0.00000 0.00002 0.00001 0.00002 0.07259 D92 -3.06933 0.00000 0.00002 0.00001 0.00002 -3.06930 D93 -3.14131 -0.00000 -0.00000 -0.00000 -0.00000 -3.14131 D94 -0.00070 -0.00000 0.00000 -0.00000 0.00000 -0.00070 D95 -0.00256 -0.00000 0.00000 0.00000 0.00000 -0.00256 D96 3.13805 -0.00000 0.00000 -0.00000 0.00000 3.13805 D97 3.13969 -0.00000 -0.00000 0.00000 -0.00000 3.13969 D98 -0.00092 -0.00000 -0.00000 0.00000 -0.00000 -0.00092 D99 -0.00201 -0.00000 -0.00000 0.00000 -0.00000 -0.00202 D100 3.14057 -0.00000 -0.00000 0.00000 -0.00000 3.14057 D101 -3.13963 0.00000 0.00000 -0.00000 0.00000 -3.13963 D102 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D103 0.00226 0.00000 0.00000 0.00000 0.00000 0.00227 D104 -3.13401 -0.00000 0.00000 0.00000 0.00000 -3.13401 D105 3.14047 -0.00000 -0.00000 0.00000 -0.00000 3.14047 D106 0.00048 -0.00000 -0.00000 0.00000 -0.00000 0.00048 D107 -0.00142 -0.00000 -0.00000 -0.00000 -0.00000 -0.00142 D108 -3.14141 0.00000 -0.00000 -0.00000 -0.00000 -3.14141 D109 -0.00169 0.00000 -0.00000 -0.00000 -0.00000 -0.00169 D110 -3.14041 -0.00000 -0.00000 0.00000 0.00000 -3.14041 D111 3.13466 0.00000 -0.00000 -0.00000 -0.00000 3.13466 D112 -0.00406 0.00000 -0.00000 -0.00000 -0.00000 -0.00406 D113 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D114 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14099 D115 3.13998 -0.00000 -0.00000 0.00000 -0.00000 3.13998 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00024 -0.00000 -0.00000 -0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 -0.00000 0.00000 -0.00000 -3.13993 D119 3.13898 0.00000 -0.00000 -0.00000 -0.00000 3.13898 D120 -0.00120 -0.00000 -0.00000 -0.00000 -0.00000 -0.00120 D121 0.00059 -0.00000 0.00000 -0.00000 0.00000 0.00059 D122 3.14076 0.00000 0.00000 -0.00000 0.00000 3.14076 D123 -3.14159 -0.00000 -0.00000 0.00000 -0.00000 -3.14159 D124 -0.00142 0.00000 0.00000 -0.00000 -0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000182 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-3.972868D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746895 -1.564112 2.599600 2 9 0 -3.557591 -0.955831 1.729729 3 9 0 -6.923191 -0.957240 -1.512995 4 8 0 -0.782841 0.323498 -1.210044 5 7 0 -2.190916 1.985915 0.815899 6 7 0 1.565314 -1.041170 0.233476 7 7 0 -1.983129 2.729353 -0.291888 8 7 0 -3.806848 3.454469 0.811465 9 7 0 8.667550 0.760179 -1.745550 10 6 0 -1.504058 -0.181380 -0.113200 11 6 0 -0.862951 -1.542760 0.272717 12 6 0 -1.381228 0.814033 1.059969 13 6 0 -2.968624 -0.393986 -0.487100 14 6 0 -0.774568 -2.470484 -0.935688 15 6 0 0.493558 -1.360714 0.886906 16 6 0 -3.929622 -0.773409 0.442837 17 6 0 -3.407213 -0.212886 -1.795948 18 6 0 2.658501 -0.932422 1.061717 19 6 0 -5.260530 -0.969409 0.133588 20 6 0 -4.733924 -0.399035 -2.159556 21 6 0 -3.286732 2.421429 1.449949 22 6 0 2.399192 -1.179539 2.382589 23 6 0 -5.637085 -0.774510 -1.183097 24 6 0 3.955962 -0.572925 0.480365 25 6 0 -2.977243 3.597040 -0.246673 26 6 0 5.120939 -0.527761 1.253869 27 6 0 4.037550 -0.266586 -0.881967 28 6 0 6.333094 -0.184569 0.687821 29 6 0 5.244999 0.077225 -1.459736 30 6 0 6.401475 0.120404 -0.675838 31 6 0 7.651566 0.473521 -1.265743 32 1 0 -1.516162 -1.984540 1.025803 33 1 0 -0.338960 1.115958 1.145667 34 1 0 -1.705558 0.376906 1.999113 35 1 0 -0.101739 -2.047453 -1.677244 36 1 0 -1.756309 -2.606961 -1.386010 37 1 0 -0.393770 -3.444120 -0.632792 38 1 0 -1.027188 1.259528 -1.300489 39 1 0 -2.679513 0.075311 -2.539572 40 1 0 -5.971721 -1.259416 0.891281 41 1 0 -5.066855 -0.257672 -3.176755 42 1 0 -3.654103 1.967701 2.355125 43 1 0 3.073914 -1.158333 3.220852 44 1 0 -3.099304 4.356419 -1.000670 45 1 0 5.085763 -0.766897 2.307111 46 1 0 3.138019 -0.301561 -1.477889 47 1 0 7.227695 -0.153337 1.292456 48 1 0 5.299091 0.312943 -2.512675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433428 0.000000 3 F 8.724216 4.673598 0.000000 4 O 4.518468 4.240069 6.279806 0.000000 5 N 4.941155 3.369978 6.039895 2.975021 0.000000 6 N 2.557699 5.337623 8.666713 3.075695 4.859190 7 N 5.852143 4.488479 6.283811 2.841098 1.350211 8 N 7.008578 4.511772 5.880296 4.799385 2.183554 9 N 9.328421 12.824833 15.686771 9.475618 11.223624 10 C 3.786558 2.865861 5.650521 1.406457 2.456047 11 C 2.829567 3.119047 6.344928 2.384935 3.809210 12 C 3.543295 2.884016 6.361674 2.398260 1.445155 13 C 4.970111 2.361542 4.124113 2.411448 2.822510 14 C 3.954064 4.140512 6.358360 2.807432 4.993354 15 C 1.743236 4.157655 7.805798 2.977073 4.290847 16 C 5.210245 1.351952 3.580576 3.719872 3.282703 17 C 6.197038 3.606241 3.605027 2.741956 3.624341 18 C 2.533447 6.251927 9.921621 4.310576 5.665154 19 C 6.521046 2.334063 2.340048 4.850428 4.315323 20 C 7.351622 4.101257 2.350004 4.127310 4.583471 21 C 5.785878 3.399636 5.780854 4.212642 1.338844 22 C 1.710285 5.996627 10.106028 5.029062 5.791693 23 C 7.462404 3.583536 1.340257 4.976951 4.846856 24 C 3.971363 7.626337 11.066939 5.110509 6.666660 25 C 6.971942 4.997159 6.157560 4.057039 2.084010 26 C 4.692257 8.702102 12.365317 6.453691 7.744264 27 C 4.963194 8.061153 11.000593 4.867443 6.837420 28 C 6.063304 9.975273 13.459929 7.382177 8.796940 29 C 6.277350 9.419420 12.212198 6.038033 8.007149 30 C 6.748360 10.301846 13.394359 7.207012 8.918217 31 C 8.171126 11.690214 14.646902 8.435924 10.173250 32 H 2.788373 2.391901 6.061090 3.296030 4.032848 33 H 3.236631 3.872083 7.397211 2.524757 2.072513 34 H 3.184754 2.297560 6.429505 3.339602 2.055353 35 H 4.386934 4.974134 6.909974 2.510693 5.181551 36 H 4.820649 3.959631 5.425345 3.092926 5.111927 37 H 3.909464 4.667210 7.042205 3.831389 5.900315 38 H 5.131375 4.526917 6.302545 0.971617 2.522103 39 H 6.390546 4.478974 4.486515 2.329508 3.892085 40 H 6.939092 2.573554 2.603296 5.817702 4.983205 41 H 8.298961 5.180626 2.589107 4.749577 5.407956 42 H 5.648208 2.991233 5.848467 4.863947 2.123785 43 H 2.442463 6.800097 11.063085 6.058319 6.586997 44 H 7.925142 5.990417 6.566548 4.655565 3.121599 45 H 4.421185 8.664678 12.603349 6.928193 7.921600 46 H 4.892589 7.453058 10.082613 3.979395 6.236310 47 H 6.760153 10.823936 14.448681 8.405864 9.670250 48 H 7.097970 9.901949 12.328702 6.219876 8.365312 6 7 8 9 10 6 N 0.000000 7 N 5.204258 0.000000 8 N 7.028867 2.251474 0.000000 9 N 7.589674 10.928300 13.015688 0.000000 10 C 3.206316 2.955302 4.401960 10.344694 0.000000 11 C 2.479839 4.452474 5.824867 10.010363 1.553481 12 C 3.578684 2.420383 3.594063 10.433206 1.543458 13 C 4.636235 3.280939 4.147228 11.760797 1.526420 14 C 2.980760 5.377118 6.881303 10.012325 2.539416 15 C 1.295276 4.924651 6.456406 8.845459 2.526165 16 C 5.505438 4.074064 4.245693 12.877487 2.557936 17 C 5.434210 3.598191 4.517500 12.114013 2.540597 18 C 1.375815 6.065111 7.817172 6.845021 4.389919 19 C 6.826952 4.960165 4.705678 14.160298 3.846164 20 C 6.768998 4.565290 4.953376 13.457886 3.829750 21 C 6.083729 2.197316 1.321118 12.485024 3.520793 22 C 2.309369 6.452674 7.902999 7.752184 4.739266 23 C 7.345226 5.140303 5.021186 14.397716 4.310267 24 C 2.448552 6.839167 8.751614 5.378747 5.506127 25 C 6.509867 1.320299 1.352119 12.078726 4.057654 26 C 3.734603 7.966551 9.785667 4.820140 6.773436 27 C 2.820664 6.750735 8.845821 4.820468 5.595327 28 C 4.865380 8.866246 10.773871 3.501932 7.877981 29 C 4.202125 7.787392 9.924720 3.501710 6.886929 30 C 5.056141 8.789517 10.841491 2.586251 7.931272 31 C 6.448597 9.943063 12.020653 1.159574 9.251091 32 H 3.318618 4.916824 5.905591 10.905130 2.132806 33 H 3.018536 2.715308 4.196018 9.465883 2.150648 34 H 3.978318 3.295412 3.911179 11.034979 2.194117 35 H 2.728098 5.317585 7.084677 9.208034 2.809796 36 H 4.013429 5.452045 6.765689 10.960098 2.750839 37 H 3.219099 6.383889 7.831060 10.050964 3.485424 38 H 3.790426 2.022742 4.123667 9.717786 1.926987 39 H 5.191809 3.546967 4.890710 11.395409 2.708296 40 H 7.568833 5.763596 5.187847 15.011326 4.704377 41 H 7.498613 5.172441 5.592272 13.846235 4.699438 42 H 6.387254 3.221637 2.148650 13.042116 3.915849 43 H 3.348734 7.281973 8.627166 7.722344 5.747014 44 H 7.239872 2.096559 2.144287 12.326664 4.891220 45 H 4.094967 8.303481 9.956678 5.620073 7.044606 46 H 2.439096 6.067882 8.220711 5.636901 4.840010 47 H 5.828571 9.780558 11.619327 3.483845 8.844216 48 H 4.828670 7.987594 10.190055 3.483535 7.230814 11 12 13 14 15 11 C 0.000000 12 C 2.538277 0.000000 13 C 2.516121 2.524393 0.000000 14 C 1.526016 3.890852 3.054006 0.000000 15 C 1.500162 2.876508 3.848268 2.482253 0.000000 16 C 3.166277 3.065148 1.390058 3.838588 4.484044 17 C 3.538532 3.649033 1.392207 3.573180 4.871472 18 C 3.660008 4.401082 5.861168 4.259251 2.213813 19 C 4.436980 4.368962 2.443194 4.849786 5.816368 20 C 4.712589 4.803899 2.431752 4.633061 6.126363 21 C 4.793265 2.523243 3.432188 5.994418 5.377009 22 C 3.901931 4.473838 6.137236 4.769723 2.429266 23 C 5.049947 5.066275 2.783863 5.155736 6.497179 24 C 4.919920 5.544835 6.994133 5.289976 3.574091 25 C 5.581894 3.464060 3.998271 6.491638 6.157174 26 C 6.148156 6.642002 8.275863 6.582199 4.716050 27 C 5.193922 5.856792 7.018449 5.293065 4.109247 28 C 7.334852 7.787584 9.377966 7.640684 5.960128 29 C 6.552312 7.127319 8.284423 6.557487 5.490954 30 C 7.512506 8.004038 9.386106 7.633860 6.288033 31 C 8.884213 9.333609 10.683973 8.931732 7.696453 32 H 1.090410 2.802032 2.632183 2.152568 2.108892 33 H 2.846997 1.088497 3.443979 4.169455 2.625633 34 H 2.715795 1.085477 2.893245 4.193736 3.015367 35 H 2.153254 4.161433 3.517019 1.086995 2.720451 36 H 2.163790 4.222168 2.678620 1.088683 3.432373 37 H 2.157602 4.687470 3.994298 1.088448 2.727162 38 H 3.217883 2.428081 2.676731 3.756313 3.736715 39 H 3.718471 3.897173 2.125198 3.561226 4.885827 40 H 5.153876 5.039868 3.415772 5.640470 6.466074 41 H 5.587765 5.716837 3.414000 5.323780 6.974829 42 H 4.944723 2.859080 3.758416 6.230462 5.516984 43 H 4.933375 5.329910 7.130597 5.814584 3.485183 44 H 6.436078 4.443705 4.779872 7.212157 7.011220 45 H 6.334661 6.773233 8.533454 6.910965 4.843341 46 H 4.540149 5.301780 6.187188 4.506278 3.702328 47 H 8.272177 8.666222 10.353243 8.623805 6.853526 48 H 7.012332 7.592203 8.541535 6.864670 6.119757 16 17 18 19 20 16 C 0.000000 17 C 2.366274 0.000000 18 C 6.619038 6.743654 0.000000 19 C 1.380350 2.780327 7.973321 0.000000 20 C 2.749455 1.388173 8.081401 2.420981 0.000000 21 C 3.410949 4.182102 6.837020 4.138414 4.803947 22 C 6.631852 7.218652 1.368581 7.985831 8.492444 23 C 2.357773 2.379777 8.595399 1.383271 1.382083 24 C 7.888221 7.715412 1.466497 9.231532 9.083696 25 C 4.525845 4.135295 7.347757 5.119615 4.765886 26 C 9.090147 9.062556 2.502853 10.451076 10.430071 27 C 8.092454 7.500850 2.474474 9.379745 8.865018 28 C 10.282513 10.052039 3.768516 11.633368 11.429455 29 C 9.408348 8.663600 3.750610 10.677090 10.014763 30 C 10.429856 9.878061 4.258802 11.740751 11.245815 31 C 11.772764 11.092739 5.685458 13.067608 12.448318 32 H 2.762513 3.831073 4.305352 3.980808 4.797326 33 H 4.117831 4.453437 3.631485 5.440121 5.703982 34 H 2.948165 4.200711 4.651673 4.234451 5.202654 35 H 4.557479 3.782312 4.045259 5.572648 4.940348 36 H 3.380811 2.936857 5.318458 4.155757 3.786753 37 H 4.559816 4.568878 4.300738 5.513337 5.517289 38 H 3.949195 2.842183 4.895811 4.994590 4.150750 39 H 3.343331 1.079621 6.517607 3.859906 2.142434 40 H 2.146503 3.859162 8.638096 1.078886 3.402940 41 H 3.828933 2.159408 8.837480 3.391526 1.079593 42 H 3.353571 4.695457 7.066300 4.017767 5.210547 43 H 7.544207 8.250283 2.210310 8.889874 9.512501 44 H 5.393354 4.648206 8.085641 5.858488 5.160363 45 H 9.206125 9.448422 2.733132 10.574072 10.794105 46 H 7.339167 6.553555 2.660360 8.577791 7.902004 47 H 11.206786 11.074432 4.640878 12.568401 12.452192 48 H 9.751120 8.751567 4.615184 10.961420 10.064443 21 22 23 24 25 21 C 0.000000 22 C 6.794595 0.000000 23 C 4.761420 8.801132 0.000000 24 C 7.897016 2.531792 9.738290 0.000000 25 C 2.087192 7.657335 5.202125 8.123209 0.000000 26 C 8.912077 3.017736 11.033349 1.399114 9.211198 27 C 8.142996 3.764974 9.692639 1.398731 8.033588 28 C 9.995655 4.397475 12.129862 2.417564 10.092384 29 C 9.314075 4.943838 10.918870 2.418326 9.025845 30 C 10.182095 5.202124 12.082430 2.792498 10.011570 31 C 11.437469 6.605329 13.347384 4.219174 11.125037 32 H 4.767325 4.221243 4.829640 5.677526 5.908299 33 H 3.238241 3.781106 6.088279 4.662758 3.880066 34 H 2.642304 4.406648 5.187401 5.938146 4.126742 35 H 6.316203 4.846666 5.701282 4.826432 6.494256 36 H 5.972400 5.788615 4.296449 6.344344 6.424827 37 H 6.863797 4.692706 5.909484 5.329451 7.510083 38 H 3.744391 5.590545 5.040064 5.600099 3.221367 39 H 4.667897 7.183006 3.362953 7.319136 4.212909 40 H 4.590195 8.503091 2.156423 9.959870 5.817818 41 H 5.634963 9.354036 2.137044 9.740900 5.273582 42 H 1.077114 6.822628 4.896015 8.239089 3.143603 43 H 7.510568 1.076283 9.768501 2.937854 8.441198 44 H 3.128074 8.504512 5.727133 8.733193 1.077064 45 H 8.999935 2.719124 11.276573 2.156636 9.517239 46 H 7.567321 4.027406 8.792783 2.139492 7.356046 47 H 10.826237 5.055286 13.115517 3.397025 10.980665 48 H 9.688368 5.882221 11.070243 3.398094 9.187914 26 27 28 29 30 26 C 0.000000 27 C 2.409095 0.000000 28 C 1.381126 2.782172 0.000000 29 C 2.782993 1.382010 2.421670 0.000000 30 C 2.404923 2.404244 1.399017 1.397783 0.000000 31 C 3.708784 3.708928 2.447011 2.446681 1.426677 32 H 6.798921 6.118388 8.060083 7.492801 8.367517 33 H 5.702984 5.017626 6.813024 6.248815 7.052834 34 H 6.926390 6.457399 8.164230 7.769406 8.540793 35 H 6.178774 4.575770 7.104290 5.757532 6.927786 36 H 7.654318 6.268989 8.695240 7.498573 8.630893 37 H 6.517412 5.458517 7.590744 6.699210 7.673529 38 H 6.893375 5.306200 7.759674 6.384632 7.541408 39 H 8.694881 6.927012 9.576570 7.997746 9.270377 40 H 11.122675 10.213503 12.353346 11.538141 12.548137 41 H 11.112809 9.389160 12.037405 10.459189 11.743939 42 H 9.189204 8.639001 10.351631 9.865144 10.663672 43 H 2.908085 4.307776 4.241075 5.305480 5.281290 44 H 9.823979 8.504172 10.603852 9.388803 10.407408 45 H 1.080621 3.394007 2.125333 3.863551 3.378814 46 H 3.383140 1.079584 3.861669 2.140834 3.386958 47 H 2.140117 3.862378 1.080218 3.399824 2.152151 48 H 3.863337 2.141622 3.399978 1.080356 2.150882 31 32 33 34 35 31 C 0.000000 32 H 9.764245 0.000000 33 H 8.371148 3.318624 0.000000 34 H 9.910821 2.561177 1.772613 0.000000 35 H 8.163233 3.051395 4.246442 4.686720 0.000000 36 H 9.900098 2.502383 4.719999 4.512770 1.770725 37 H 8.970840 2.478119 4.894919 4.821612 1.768287 38 H 8.714343 4.021780 2.545181 3.482324 3.454638 39 H 10.416929 4.278818 4.487998 4.651796 3.448863 40 H 13.901430 4.516183 6.118424 4.701594 6.455618 41 H 12.881957 5.766367 6.551578 6.204080 5.486731 42 H 11.965007 4.685947 3.630210 2.540512 6.708259 43 H 6.614180 5.154576 4.596358 5.166523 5.904799 44 H 11.433650 6.842565 4.767268 5.174722 7.103007 45 H 4.570258 6.834458 5.858474 6.893852 6.665215 46 H 4.584524 5.546376 4.580588 6.000841 3.685636 47 H 2.667771 8.937529 7.673781 8.976833 8.131875 48 H 2.667351 8.015418 6.768746 8.332192 5.953014 36 37 38 39 40 36 H 0.000000 37 H 1.767678 0.000000 38 H 3.935565 4.792843 0.000000 39 H 3.062286 4.609428 2.380730 0.000000 40 H 4.977111 6.181364 5.966351 4.938713 0.000000 41 H 4.436850 6.201848 4.705441 2.493247 4.286163 42 H 6.206871 6.988936 4.556940 5.337511 4.234203 43 H 6.830283 5.665707 6.565640 8.234458 9.341340 44 H 7.102167 8.264602 3.738220 4.568624 6.585428 45 H 7.989927 6.770217 7.381690 9.192343 11.158634 46 H 5.410892 4.802436 4.451676 5.925613 9.461385 47 H 9.690551 8.521887 8.767134 10.624947 13.251752 48 H 7.718412 7.075178 6.510547 7.982188 11.878149 41 42 43 44 45 41 H 0.000000 42 H 6.127793 0.000000 43 H 10.392915 7.469123 0.000000 44 H 5.467763 4.156336 9.292059 0.000000 45 H 11.550227 9.157816 2.244033 10.207110 0.000000 46 H 8.379023 8.122467 4.776645 7.799276 4.282110 47 H 13.082075 11.137396 4.688563 11.499705 2.448234 48 H 10.402857 10.324407 6.323717 9.442928 4.943874 46 47 48 46 H 0.000000 47 H 4.941885 0.000000 48 H 2.473587 4.291381 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900902 0.0620264 0.0603177 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3731536554 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3333377690 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125083.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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1661. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 1612 988. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1661. Iteration 1 A^-1*A deviation from orthogonality is 2.92D-15 for 1612 988. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55927188 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 0.000000665 -0.000003300 -0.000002012 2 9 0.000000402 -0.000003327 -0.000000764 3 9 0.000000153 0.000000030 -0.000000514 4 8 -0.000000231 0.000001348 0.000000615 5 7 -0.000000508 -0.000001748 0.000003111 6 7 0.000000330 0.000000128 -0.000001407 7 7 -0.000000912 -0.000000317 0.000003739 8 7 -0.000001021 -0.000002416 0.000004926 9 7 -0.000000412 0.000004801 0.000000370 10 6 0.000000050 -0.000000324 0.000000049 11 6 0.000000401 -0.000000572 -0.000001875 12 6 -0.000000150 -0.000001833 0.000001352 13 6 0.000000066 -0.000000191 -0.000000113 14 6 0.000000611 0.000001014 -0.000003096 15 6 0.000000454 -0.000001020 -0.000001719 16 6 0.000000150 -0.000001721 -0.000000596 17 6 -0.000000142 0.000001412 0.000000127 18 6 0.000000304 -0.000000691 -0.000001351 19 6 0.000000269 -0.000001687 -0.000000722 20 6 -0.000000127 0.000001502 0.000000040 21 6 -0.000000585 -0.000002756 0.000003676 22 6 0.000000512 -0.000002460 -0.000001625 23 6 0.000000072 -0.000000054 -0.000000370 24 6 0.000000185 0.000000492 -0.000001010 25 6 -0.000000992 -0.000000247 0.000005403 26 6 0.000000228 -0.000000208 -0.000001024 27 6 -0.000000044 0.000002318 -0.000000582 28 6 0.000000089 0.000000905 -0.000000691 29 6 -0.000000176 0.000003427 -0.000000204 30 6 -0.000000109 0.000002746 -0.000000300 31 6 -0.000000265 0.000003859 0.000000091 32 1 0.000000633 -0.000001811 -0.000002361 33 1 -0.000000237 -0.000001625 0.000001642 34 1 0.000000051 -0.000003155 0.000000760 35 1 0.000000404 0.000002198 -0.000002574 36 1 0.000000596 0.000001334 -0.000003182 37 1 0.000000904 0.000000721 -0.000004419 38 1 -0.000000509 0.000001467 0.000001904 39 1 -0.000000262 0.000002611 0.000000464 40 1 0.000000423 -0.000002902 -0.000001024 41 1 -0.000000238 0.000002774 0.000000234 42 1 -0.000000370 -0.000004190 0.000003054 43 1 0.000000585 -0.000003402 -0.000001698 44 1 -0.000001362 0.000000423 0.000006197 45 1 0.000000396 -0.000001617 -0.000001334 46 1 -0.000000075 0.000002854 -0.000000543 47 1 0.000000134 0.000000349 -0.000000714 48 1 -0.000000340 0.000004857 0.000000070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006197 RMS 0.000001820 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 0.000000025 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= -3.50D-11 DEPred=-3.97D-11 R= 8.81D-01 Trust test= 8.81D-01 RLast= 8.93D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00095 0.00201 0.00312 0.00393 0.00622 Eigenvalues --- 0.00828 0.00996 0.01279 0.01418 0.01609 Eigenvalues --- 0.01754 0.01869 0.01931 0.02117 0.02122 Eigenvalues --- 0.02180 0.02188 0.02200 0.02226 0.02231 Eigenvalues --- 0.02236 0.02243 0.02256 0.02268 0.02285 Eigenvalues --- 0.02300 0.02316 0.02320 0.02333 0.02487 Eigenvalues --- 0.02533 0.02540 0.03187 0.03302 0.04018 Eigenvalues --- 0.04724 0.04986 0.05095 0.05236 0.05592 Eigenvalues --- 0.05672 0.05749 0.06031 0.06432 0.06561 Eigenvalues --- 0.07644 0.08156 0.08571 0.09405 0.12655 Eigenvalues --- 0.14750 0.15454 0.15595 0.15983 0.15989 Eigenvalues --- 0.16001 0.16002 0.16003 0.16004 0.16017 Eigenvalues --- 0.16033 0.16051 0.16078 0.16520 0.17165 Eigenvalues --- 0.18054 0.19595 0.20462 0.21906 0.22206 Eigenvalues --- 0.22571 0.22864 0.23122 0.23932 0.24081 Eigenvalues --- 0.24363 0.24630 0.24739 0.24967 0.25075 Eigenvalues --- 0.25266 0.25843 0.26318 0.27192 0.27988 Eigenvalues --- 0.28631 0.29514 0.29937 0.30404 0.32057 Eigenvalues --- 0.33175 0.33652 0.34138 0.34638 0.34967 Eigenvalues --- 0.35013 0.35062 0.35326 0.35440 0.35894 Eigenvalues --- 0.35934 0.35952 0.35987 0.36025 0.36060 Eigenvalues --- 0.36148 0.36311 0.36451 0.36505 0.36872 Eigenvalues --- 0.37630 0.41750 0.42115 0.42430 0.42968 Eigenvalues --- 0.43530 0.44965 0.45470 0.46402 0.46740 Eigenvalues --- 0.46998 0.47396 0.47987 0.48142 0.48338 Eigenvalues --- 0.48584 0.49665 0.50099 0.51986 0.52483 Eigenvalues --- 0.53567 0.53831 0.55875 0.57493 0.61862 Eigenvalues --- 0.65738 0.66501 1.28811 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-1.32053543D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.85546 0.14454 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000842 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29424 0.00000 0.00000 -0.00000 -0.00000 3.29424 R2 3.23197 -0.00000 -0.00000 0.00000 -0.00000 3.23197 R3 2.55482 0.00000 0.00000 0.00000 0.00000 2.55482 R4 2.53272 -0.00000 0.00000 -0.00000 -0.00000 2.53272 R5 2.65782 0.00000 0.00000 0.00000 0.00000 2.65782 R6 1.83609 0.00000 -0.00000 0.00000 0.00000 1.83609 R7 2.55153 0.00000 0.00000 0.00000 0.00000 2.55153 R8 2.73095 0.00000 0.00000 -0.00000 -0.00000 2.73095 R9 2.53005 -0.00000 -0.00000 0.00000 0.00000 2.53005 R10 2.44772 0.00000 -0.00000 0.00000 0.00000 2.44772 R11 2.59991 -0.00000 0.00000 -0.00000 -0.00000 2.59991 R12 2.49500 0.00000 -0.00000 0.00000 0.00000 2.49500 R13 2.49655 -0.00000 -0.00000 -0.00000 -0.00000 2.49655 R14 2.55514 -0.00000 0.00000 -0.00000 -0.00000 2.55513 R15 2.19128 -0.00000 -0.00000 -0.00000 -0.00000 2.19128 R16 2.93565 -0.00000 0.00000 -0.00000 -0.00000 2.93565 R17 2.91671 -0.00000 -0.00000 0.00000 -0.00000 2.91671 R18 2.88452 0.00000 -0.00000 0.00000 0.00000 2.88452 R19 2.88375 0.00000 -0.00000 0.00000 -0.00000 2.88375 R20 2.83490 0.00000 -0.00000 0.00000 0.00000 2.83490 R21 2.06058 0.00000 -0.00000 0.00000 0.00000 2.06058 R22 2.05696 0.00000 -0.00000 0.00000 0.00000 2.05696 R23 2.05125 -0.00000 -0.00000 -0.00000 -0.00000 2.05125 R24 2.62683 0.00000 -0.00000 0.00000 0.00000 2.62683 R25 2.63089 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 -0.00000 -0.00000 -0.00000 -0.00000 2.05412 R27 2.05731 -0.00000 0.00000 0.00000 0.00000 2.05731 R28 2.05687 0.00000 0.00000 -0.00000 0.00000 2.05687 R29 2.60848 -0.00000 0.00000 -0.00000 -0.00000 2.60848 R30 2.62327 0.00000 -0.00000 0.00000 0.00000 2.62327 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58624 0.00000 -0.00000 0.00000 0.00000 2.58624 R33 2.77128 0.00000 -0.00000 0.00000 0.00000 2.77128 R34 2.61400 -0.00000 -0.00000 -0.00000 -0.00000 2.61400 R35 2.03880 -0.00000 -0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 -0.00000 0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 0.00000 -0.00000 0.00000 0.00000 2.04013 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 -0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R41 2.64322 -0.00000 -0.00000 -0.00000 -0.00000 2.64322 R42 2.03536 -0.00000 0.00000 -0.00000 -0.00000 2.03536 R43 2.60995 0.00000 0.00000 -0.00000 -0.00000 2.60995 R44 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R45 2.61162 0.00000 0.00000 0.00000 0.00000 2.61162 R46 2.04012 -0.00000 -0.00000 -0.00000 -0.00000 2.04012 R47 2.64376 -0.00000 -0.00000 0.00000 -0.00000 2.64376 R48 2.04132 0.00000 -0.00000 0.00000 0.00000 2.04132 R49 2.64143 -0.00000 -0.00000 -0.00000 -0.00000 2.64143 R50 2.04158 0.00000 -0.00000 0.00000 0.00000 2.04158 R51 2.69603 -0.00000 0.00000 -0.00000 -0.00000 2.69603 A1 1.56030 -0.00000 -0.00000 -0.00000 -0.00000 1.56030 A2 1.86446 -0.00000 0.00000 -0.00000 -0.00000 1.86446 A3 2.09305 0.00000 -0.00000 0.00000 -0.00000 2.09305 A4 1.91283 -0.00000 -0.00000 -0.00000 -0.00000 1.91283 A5 2.26839 -0.00000 0.00000 -0.00000 -0.00000 2.26839 A6 1.95332 -0.00000 0.00000 -0.00000 -0.00000 1.95332 A7 1.79044 -0.00000 0.00000 -0.00000 -0.00000 1.79044 A8 1.79170 0.00000 -0.00000 0.00000 0.00000 1.79170 A9 1.87202 0.00000 -0.00000 0.00000 0.00000 1.87202 A10 1.89700 0.00000 -0.00000 0.00000 -0.00000 1.89700 A11 1.92941 -0.00000 0.00000 -0.00000 -0.00000 1.92941 A12 1.92145 -0.00000 0.00000 -0.00000 -0.00000 1.92145 A13 1.91215 0.00000 0.00000 -0.00000 0.00000 1.91215 A14 1.93090 -0.00000 -0.00000 0.00000 0.00000 1.93090 A15 1.93901 0.00000 -0.00000 0.00000 0.00000 1.93901 A16 1.94823 -0.00000 -0.00000 0.00000 0.00000 1.94823 A17 1.85396 -0.00000 0.00000 -0.00000 -0.00000 1.85396 A18 1.92368 -0.00000 0.00000 0.00000 0.00000 1.92368 A19 1.91271 -0.00000 -0.00000 0.00000 0.00000 1.91271 A20 1.88398 0.00000 0.00000 -0.00000 -0.00000 1.88398 A21 1.92838 0.00000 -0.00000 0.00000 0.00000 1.92838 A22 1.90165 0.00000 -0.00000 0.00000 0.00000 1.90165 A23 1.88102 -0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89118 0.00000 0.00000 -0.00000 -0.00000 1.89118 A25 1.95426 -0.00000 0.00000 -0.00000 -0.00000 1.95426 A26 1.90677 0.00000 0.00000 0.00000 0.00000 1.90677 A27 2.13823 0.00000 -0.00000 0.00000 0.00000 2.13823 A28 2.11114 -0.00000 0.00000 -0.00000 -0.00000 2.11114 A29 2.03381 -0.00000 -0.00000 -0.00000 -0.00000 2.03381 A30 1.91715 -0.00000 0.00000 -0.00000 -0.00000 1.91715 A31 1.93000 0.00000 0.00000 -0.00000 0.00000 1.93000 A32 1.92166 0.00000 0.00000 0.00000 0.00000 1.92166 A33 1.90157 0.00000 -0.00000 -0.00000 -0.00000 1.90157 A34 1.89802 0.00000 -0.00000 0.00000 0.00000 1.89802 A35 1.89490 -0.00000 -0.00000 0.00000 0.00000 1.89490 A36 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0.00000 1.92593 A55 2.14137 -0.00000 -0.00000 -0.00000 -0.00000 2.14137 A56 2.21587 -0.00000 -0.00000 0.00000 0.00000 2.21587 A57 1.92422 -0.00000 0.00000 -0.00000 0.00000 1.92422 A58 2.10744 0.00000 -0.00000 0.00000 -0.00000 2.10744 A59 2.25153 -0.00000 0.00000 -0.00000 -0.00000 2.25153 A60 2.06725 -0.00000 0.00000 -0.00000 -0.00000 2.06725 A61 2.08313 -0.00000 -0.00000 0.00000 0.00000 2.08313 A62 2.13281 0.00000 0.00000 -0.00000 -0.00000 2.13281 A63 2.12401 0.00000 0.00000 0.00000 0.00000 2.12401 A64 2.08449 -0.00000 0.00000 -0.00000 0.00000 2.08450 A65 2.07468 0.00000 -0.00000 -0.00000 -0.00000 2.07468 A66 2.00367 -0.00000 -0.00000 -0.00000 -0.00000 2.00367 A67 2.12316 -0.00000 0.00000 -0.00000 -0.00000 2.12316 A68 2.15634 0.00000 -0.00000 0.00000 0.00000 2.15634 A69 2.10856 -0.00000 0.00000 0.00000 0.00000 2.10856 A70 2.09971 0.00000 0.00000 0.00000 0.00000 2.09971 A71 2.07490 0.00000 -0.00000 -0.00000 -0.00000 2.07490 A72 2.10904 -0.00000 0.00000 -0.00000 0.00000 2.10904 A73 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0.00000 0.00000 -0.00000 -0.00000 3.13998 D116 -0.00103 0.00000 -0.00000 -0.00000 -0.00000 -0.00103 D117 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13898 0.00000 0.00000 0.00000 0.00000 3.13898 D120 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D121 0.00059 0.00000 -0.00000 -0.00000 -0.00000 0.00059 D122 3.14076 -0.00000 -0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000052 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-2.248956D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746894 -1.564122 2.599596 2 9 0 -3.557590 -0.955826 1.729730 3 9 0 -6.923194 -0.957233 -1.512989 4 8 0 -0.782842 0.323495 -1.210049 5 7 0 -2.190912 1.985913 0.815899 6 7 0 1.565313 -1.041172 0.233473 7 7 0 -1.983127 2.729352 -0.291889 8 7 0 -3.806843 3.454468 0.811469 9 7 0 8.667549 0.760186 -1.745544 10 6 0 -1.504057 -0.181382 -0.113203 11 6 0 -0.862952 -1.542763 0.272712 12 6 0 -1.381224 0.814030 1.059966 13 6 0 -2.968625 -0.393986 -0.487101 14 6 0 -0.774570 -2.470485 -0.935693 15 6 0 0.493557 -1.360719 0.886902 16 6 0 -3.929622 -0.773405 0.442838 17 6 0 -3.407216 -0.212886 -1.795948 18 6 0 2.658500 -0.932425 1.061715 19 6 0 -5.260531 -0.969403 0.133592 20 6 0 -4.733928 -0.399034 -2.159553 21 6 0 -3.286726 2.421428 1.449951 22 6 0 2.399190 -1.179546 2.382587 23 6 0 -5.637088 -0.774506 -1.183093 24 6 0 3.955960 -0.572925 0.480365 25 6 0 -2.977239 3.597041 -0.246669 26 6 0 5.120935 -0.527747 1.253873 27 6 0 4.037553 -0.266598 -0.881970 28 6 0 6.333089 -0.184552 0.687827 29 6 0 5.245001 0.077215 -1.459736 30 6 0 6.401474 0.120408 -0.675834 31 6 0 7.651565 0.473527 -1.265738 32 1 0 -1.516163 -1.984543 1.025798 33 1 0 -0.338955 1.115955 1.145660 34 1 0 -1.705551 0.376903 1.999110 35 1 0 -0.101740 -2.047454 -1.677248 36 1 0 -1.756311 -2.606961 -1.386016 37 1 0 -0.393773 -3.444122 -0.632798 38 1 0 -1.027188 1.259526 -1.300493 39 1 0 -2.679516 0.075308 -2.539574 40 1 0 -5.971721 -1.259408 0.891287 41 1 0 -5.066860 -0.257672 -3.176752 42 1 0 -3.654095 1.967699 2.355127 43 1 0 3.073912 -1.158342 3.220850 44 1 0 -3.099301 4.356421 -1.000665 45 1 0 5.085756 -0.766872 2.307117 46 1 0 3.138024 -0.301584 -1.477894 47 1 0 7.227687 -0.153309 1.292465 48 1 0 5.299096 0.312923 -2.512677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433426 0.000000 3 F 8.724214 4.673598 0.000000 4 O 4.518471 4.240069 6.279806 0.000000 5 N 4.941156 3.369974 6.039894 2.975022 0.000000 6 N 2.557699 5.337622 8.666714 3.075696 4.859186 7 N 5.852146 4.488476 6.283809 2.841099 1.350211 8 N 7.008577 4.511765 5.880294 4.799386 2.183554 9 N 9.328421 12.824830 15.686774 9.475619 11.223617 10 C 3.786559 2.865862 5.650521 1.406457 2.456047 11 C 2.829566 3.119049 6.344928 2.384935 3.809210 12 C 3.543296 2.884015 6.361675 2.398260 1.445155 13 C 4.970110 2.361543 4.124113 2.411448 2.822510 14 C 3.954063 4.140516 6.358363 2.807431 4.993354 15 C 1.743236 4.157655 7.805798 2.977075 4.290846 16 C 5.210243 1.351953 3.580576 3.719872 3.282701 17 C 6.197037 3.606242 3.605027 2.741956 3.624343 18 C 2.533447 6.251924 9.921621 4.310578 5.665149 19 C 6.521044 2.334063 2.340048 4.850428 4.315322 20 C 7.351621 4.101257 2.350004 4.127310 4.583472 21 C 5.785877 3.399631 5.780853 4.212642 1.338844 22 C 1.710285 5.996624 10.106026 5.029064 5.791690 23 C 7.462402 3.583536 1.340257 4.976950 4.846856 24 C 3.971363 7.626334 11.066940 5.110510 6.666654 25 C 6.971943 4.997155 6.157560 4.057041 2.084010 26 C 4.692257 8.702096 12.365315 6.453689 7.744250 27 C 4.963195 8.061154 11.000597 4.867448 6.837421 28 C 6.063304 9.975267 13.459928 7.382176 8.796926 29 C 6.277351 9.419420 12.212203 6.038037 8.007149 30 C 6.748360 10.301843 13.394362 7.207013 8.918210 31 C 8.171126 11.690211 14.646905 8.435925 10.173243 32 H 2.788372 2.391903 6.061088 3.296030 4.032848 33 H 3.236635 3.872083 7.397211 2.524756 2.072514 34 H 3.184752 2.297560 6.429507 3.339602 2.055353 35 H 4.386933 4.974138 6.909978 2.510693 5.181551 36 H 4.820648 3.959637 5.425348 3.092924 5.111927 37 H 3.909462 4.667215 7.042207 3.831388 5.900315 38 H 5.131379 4.526916 6.302544 0.971617 2.522103 39 H 6.390546 4.478974 4.486515 2.329508 3.892087 40 H 6.939089 2.573554 2.603296 5.817702 4.983203 41 H 8.298960 5.180626 2.589107 4.749577 5.407958 42 H 5.648205 2.991226 5.848466 4.863947 2.123785 43 H 2.442463 6.800093 11.063083 6.058321 6.586994 44 H 7.925144 5.990413 6.566548 4.655567 3.121599 45 H 4.421185 8.664670 12.603346 6.928189 7.921581 46 H 4.892589 7.453062 10.082619 3.979404 6.236320 47 H 6.760153 10.823929 14.448679 8.405861 9.670232 48 H 7.097970 9.901951 12.328709 6.219882 8.365317 6 7 8 9 10 6 N 0.000000 7 N 5.204256 0.000000 8 N 7.028864 2.251474 0.000000 9 N 7.589675 10.928295 13.015680 0.000000 10 C 3.206315 2.955302 4.401960 10.344693 0.000000 11 C 2.479839 4.452474 5.824866 10.010364 1.553481 12 C 3.578680 2.420384 3.594063 10.433198 1.543458 13 C 4.636235 3.280938 4.147226 11.760797 1.526420 14 C 2.980761 5.377118 6.881303 10.012328 2.539416 15 C 1.295276 4.924651 6.456404 8.845460 2.526165 16 C 5.505438 4.074061 4.245689 12.877486 2.557936 17 C 5.434211 3.598192 4.517500 12.114015 2.540597 18 C 1.375815 6.065109 7.817168 6.845021 4.389918 19 C 6.826952 4.960162 4.705673 14.160298 3.846164 20 C 6.768999 4.565290 4.953376 13.457889 3.829750 21 C 6.083724 2.197316 1.321118 12.485015 3.520793 22 C 2.309369 6.452674 7.902995 7.752184 4.739265 23 C 7.345227 5.140301 5.021184 14.397718 4.310267 24 C 2.448552 6.839164 8.751608 5.378748 5.506126 25 C 6.509865 1.320299 1.352119 12.078719 4.057655 26 C 3.734604 7.966540 9.785651 4.820140 6.773432 27 C 2.820664 6.750740 8.845824 4.820468 5.595329 28 C 4.865380 8.866235 10.773856 3.501932 7.877977 29 C 4.202124 7.787395 9.924721 3.501710 6.886930 30 C 5.056141 8.789513 10.841484 2.586251 7.931271 31 C 6.448597 9.943058 12.020645 1.159574 9.251090 32 H 3.318618 4.916824 5.905590 10.905131 2.132806 33 H 3.018530 2.715308 4.196019 9.465873 2.150648 34 H 3.978312 3.295412 3.911179 11.034969 2.194117 35 H 2.728099 5.317585 7.084677 9.208037 2.809796 36 H 4.013431 5.452045 6.765688 10.960101 2.750839 37 H 3.219101 6.383889 7.831060 10.050969 3.485424 38 H 3.790426 2.022743 4.123668 9.717785 1.926987 39 H 5.191810 3.546969 4.890713 11.395413 2.708296 40 H 7.568833 5.763592 5.187841 15.011325 4.704377 41 H 7.498615 5.172442 5.592274 13.846241 4.699438 42 H 6.387249 3.221637 2.148650 13.042105 3.915848 43 H 3.348734 7.281974 8.627162 7.722345 5.747013 44 H 7.239871 2.096559 2.144287 12.326658 4.891221 45 H 4.094968 8.303464 9.956656 5.620073 7.044600 46 H 2.439095 6.067896 8.220723 5.636901 4.840015 47 H 5.828572 9.780542 11.619306 3.483845 8.844210 48 H 4.828670 7.987603 10.190063 3.483535 7.230817 11 12 13 14 15 11 C 0.000000 12 C 2.538276 0.000000 13 C 2.516121 2.524393 0.000000 14 C 1.526016 3.890852 3.054008 0.000000 15 C 1.500162 2.876506 3.848267 2.482254 0.000000 16 C 3.166278 3.065148 1.390058 3.838591 4.484043 17 C 3.538532 3.649034 1.392207 3.573180 4.871472 18 C 3.660008 4.401077 5.861167 4.259253 2.213813 19 C 4.436981 4.368962 2.443194 4.849790 5.816368 20 C 4.712588 4.803900 2.431752 4.633061 6.126363 21 C 4.793264 2.523243 3.432188 5.994418 5.377007 22 C 3.901931 4.473834 6.137234 4.769723 2.429266 23 C 5.049947 5.066275 2.783863 5.155738 6.497179 24 C 4.919921 5.544828 6.994133 5.289979 3.574091 25 C 5.581895 3.464060 3.998272 6.491640 6.157174 26 C 6.148157 6.641990 8.275860 6.582204 4.716050 27 C 5.193922 5.856792 7.018452 5.293064 4.109247 28 C 7.334852 7.787572 9.377964 7.640689 5.960128 29 C 6.552312 7.127317 8.284425 6.557487 5.490954 30 C 7.512507 8.004030 9.386106 7.633863 6.288033 31 C 8.884214 9.333601 10.683974 8.931735 7.696453 32 H 1.090410 2.802033 2.632182 2.152568 2.108892 33 H 2.846997 1.088497 3.443979 4.169454 2.625632 34 H 2.715794 1.085477 2.893245 4.193736 3.015363 35 H 2.153254 4.161432 3.517021 1.086995 2.720451 36 H 2.163790 4.222168 2.678622 1.088683 3.432373 37 H 2.157602 4.687470 3.994299 1.088448 2.727162 38 H 3.217883 2.428081 2.676731 3.756312 3.736716 39 H 3.718469 3.897174 2.125198 3.561224 4.885827 40 H 5.153877 5.039868 3.415772 5.640474 6.466074 41 H 5.587764 5.716838 3.414000 5.323781 6.974829 42 H 4.944722 2.859080 3.758415 6.230461 5.516980 43 H 4.933375 5.329907 7.130595 5.814584 3.485183 44 H 6.436078 4.443705 4.779873 7.212159 7.011221 45 H 6.334661 6.773217 8.533449 6.910973 4.843341 46 H 4.540149 5.301785 6.187194 4.506274 3.702327 47 H 8.272177 8.666207 10.353239 8.623811 6.853527 48 H 7.012332 7.592204 8.541539 6.864668 6.119757 16 17 18 19 20 16 C 0.000000 17 C 2.366274 0.000000 18 C 6.619036 6.743655 0.000000 19 C 1.380350 2.780327 7.973320 0.000000 20 C 2.749455 1.388173 8.081402 2.420981 0.000000 21 C 3.410946 4.182104 6.837014 4.138411 4.803948 22 C 6.631850 7.218651 1.368581 7.985829 8.492444 23 C 2.357773 2.379777 8.595398 1.383271 1.382083 24 C 7.888220 7.715413 1.466497 9.231531 9.083698 25 C 4.525843 4.135299 7.347754 5.119613 4.765889 26 C 9.090143 9.062555 2.502853 10.451072 10.430070 27 C 8.092456 7.500855 2.474474 9.379747 8.865023 28 C 10.282510 10.052039 3.768516 11.633365 11.429455 29 C 9.408350 8.663605 3.750610 10.677093 10.014768 30 C 10.429855 9.878064 4.258802 11.740751 11.245818 31 C 11.772764 11.092742 5.685459 13.067609 12.448321 32 H 2.762513 3.831070 4.305351 3.980808 4.797324 33 H 4.117831 4.453437 3.631479 5.440121 5.703982 34 H 2.948166 4.200712 4.651665 4.234452 5.202655 35 H 4.557483 3.782314 4.045261 5.572653 4.940351 36 H 3.380816 2.936856 5.318459 4.155762 3.786754 37 H 4.559819 4.568877 4.300740 5.513340 5.517289 38 H 3.949195 2.842183 4.895812 4.994589 4.150750 39 H 3.343331 1.079621 6.517609 3.859906 2.142434 40 H 2.146503 3.859162 8.638094 1.078886 3.402940 41 H 3.828933 2.159408 8.837481 3.391526 1.079593 42 H 3.353568 4.695458 7.066292 4.017764 5.210547 43 H 7.544204 8.250283 2.210310 8.889870 9.512500 44 H 5.393352 4.648209 8.085639 5.858486 5.160366 45 H 9.206119 9.448419 2.733132 10.574067 10.794102 46 H 7.339172 6.553563 2.660360 8.577796 7.902011 47 H 11.206781 11.074431 4.640878 12.568397 12.452191 48 H 9.751124 8.751574 4.615184 10.961425 10.064450 21 22 23 24 25 21 C 0.000000 22 C 6.794590 0.000000 23 C 4.761419 8.801130 0.000000 24 C 7.897009 2.531792 9.738291 0.000000 25 C 2.087192 7.657333 5.202126 8.123204 0.000000 26 C 8.912061 3.017736 11.033347 1.399114 9.211185 27 C 8.142996 3.764975 9.692642 1.398731 8.033593 28 C 9.995639 4.397475 12.129861 2.417564 10.092370 29 C 9.314074 4.943838 10.918875 2.418326 9.025848 30 C 10.182086 5.202124 12.082432 2.792498 10.011564 31 C 11.437460 6.605329 13.347386 4.219174 11.125031 32 H 4.767324 4.221242 4.829639 5.677526 5.908299 33 H 3.238241 3.781104 6.088279 4.662749 3.880066 34 H 2.642304 4.406641 5.187402 5.938137 4.126742 35 H 6.316203 4.846667 5.701286 4.826434 6.494258 36 H 5.972401 5.788616 4.296452 6.344346 6.424828 37 H 6.863796 4.692707 5.909486 5.329455 7.510085 38 H 3.744392 5.590547 5.040064 5.600098 3.221369 39 H 4.667900 7.183006 3.362953 7.319138 4.212915 40 H 4.590191 8.503088 2.156423 9.959868 5.817815 41 H 5.634965 9.354036 2.137044 9.740902 5.273587 42 H 1.077114 6.822621 4.896014 8.239081 3.143602 43 H 7.510562 1.076283 9.768498 2.937854 8.441196 44 H 3.128074 8.504511 5.727133 8.733190 1.077064 45 H 8.999913 2.719124 11.276569 2.156636 9.517219 46 H 7.567330 4.027407 8.792790 2.139492 7.356061 47 H 10.826216 5.055286 13.115515 3.397026 10.980646 48 H 9.688372 5.882222 11.070250 3.398094 9.187924 26 27 28 29 30 26 C 0.000000 27 C 2.409095 0.000000 28 C 1.381126 2.782172 0.000000 29 C 2.782992 1.382010 2.421670 0.000000 30 C 2.404923 2.404244 1.399017 1.397783 0.000000 31 C 3.708784 3.708928 2.447011 2.446681 1.426677 32 H 6.798922 6.118388 8.060084 7.492801 8.367518 33 H 5.702970 5.017624 6.813010 6.248811 7.052825 34 H 6.926375 6.457395 8.164216 7.769402 8.540783 35 H 6.178779 4.575769 7.104295 5.757532 6.927789 36 H 7.654322 6.268989 8.695245 7.498573 8.630896 37 H 6.517421 5.458516 7.590753 6.699210 7.673534 38 H 6.893370 5.306205 7.759669 6.384636 7.541407 39 H 8.694881 6.927017 9.576570 7.997752 9.270380 40 H 11.122671 10.213504 12.353342 11.538142 12.548136 41 H 11.112809 9.389165 12.037406 10.459195 11.743944 42 H 9.189187 8.639000 10.351614 9.865142 10.663662 43 H 2.908084 4.307777 4.241074 5.305480 5.281290 44 H 9.823966 8.504179 10.603840 9.388808 10.407403 45 H 1.080621 3.394007 2.125333 3.863551 3.378814 46 H 3.383140 1.079584 3.861669 2.140834 3.386958 47 H 2.140117 3.862378 1.080218 3.399824 2.152151 48 H 3.863337 2.141622 3.399978 1.080356 2.150882 31 32 33 34 35 31 C 0.000000 32 H 9.764245 0.000000 33 H 8.371139 3.318625 0.000000 34 H 9.910812 2.561178 1.772613 0.000000 35 H 8.163236 3.051395 4.246439 4.686719 0.000000 36 H 9.900101 2.502384 4.719999 4.512771 1.770725 37 H 8.970845 2.478119 4.894918 4.821612 1.768287 38 H 8.714342 4.021780 2.545181 3.482324 3.454637 39 H 10.416932 4.278815 4.487998 4.651797 3.448863 40 H 13.901430 4.516183 6.118424 4.701595 6.455623 41 H 12.881962 5.766365 6.551579 6.204082 5.486734 42 H 11.964997 4.685945 3.630211 2.540512 6.708259 43 H 6.614180 5.154575 4.596357 5.166516 5.904799 44 H 11.433645 6.842565 4.767267 5.174722 7.103010 45 H 4.570258 6.834460 5.858456 6.893833 6.665222 46 H 4.584524 5.546376 4.580594 6.000843 3.685631 47 H 2.667771 8.937530 7.673764 8.976816 8.131881 48 H 2.667351 8.015418 6.768746 8.332191 5.953013 36 37 38 39 40 36 H 0.000000 37 H 1.767678 0.000000 38 H 3.935563 4.792843 0.000000 39 H 3.062282 4.609426 2.380731 0.000000 40 H 4.977117 6.181368 5.966350 4.938713 0.000000 41 H 4.436849 6.201847 4.705442 2.493247 4.286163 42 H 6.206871 6.988934 4.556941 5.337513 4.234198 43 H 6.830283 5.665707 6.565642 8.234459 9.341336 44 H 7.102168 8.264603 3.738222 4.568630 6.585424 45 H 7.989934 6.770230 7.381682 9.192341 11.158628 46 H 5.410888 4.802429 4.451688 5.925621 9.461390 47 H 9.690557 8.521899 8.767126 10.624946 13.251746 48 H 7.718410 7.075175 6.510555 7.982196 11.878153 41 42 43 44 45 41 H 0.000000 42 H 6.127795 0.000000 43 H 10.392915 7.469115 0.000000 44 H 5.467768 4.156336 9.292058 0.000000 45 H 11.550226 9.157793 2.244031 10.207091 0.000000 46 H 8.379031 8.122474 4.776646 7.799293 4.282110 47 H 13.082075 11.137375 4.688562 11.499687 2.448234 48 H 10.402866 10.324410 6.323718 9.442940 4.943874 46 47 48 46 H 0.000000 47 H 4.941885 0.000000 48 H 2.473587 4.291380 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900903 0.0620264 0.0603177 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3733165687 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3335006804 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125083.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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2030. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3146 635. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2030. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 1457 486. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55927188 A.U. after 2 cycles NFock= 2 Conv=0.90D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000653 -0.000003186 -0.000001998 2 9 0.000000428 -0.000003334 -0.000000816 3 9 0.000000109 0.000000023 -0.000000538 4 8 -0.000000203 0.000001373 0.000000638 5 7 -0.000000685 -0.000001800 0.000003096 6 7 0.000000246 0.000000146 -0.000001412 7 7 -0.000000521 0.000000025 0.000004047 8 7 -0.000000684 -0.000002057 0.000005351 9 7 -0.000000316 0.000004818 0.000000333 10 6 -0.000000008 -0.000000306 0.000000053 11 6 0.000000418 -0.000000648 -0.000001866 12 6 -0.000000153 -0.000001852 0.000001294 13 6 0.000000038 -0.000000226 -0.000000047 14 6 0.000000588 0.000001034 -0.000003083 15 6 0.000000456 -0.000001074 -0.000001738 16 6 0.000000163 -0.000001726 -0.000000672 17 6 -0.000000093 0.000001411 0.000000175 18 6 0.000000301 -0.000000644 -0.000001367 19 6 0.000000327 -0.000001677 -0.000000696 20 6 -0.000000156 0.000001509 0.000000002 21 6 -0.000000694 -0.000002897 0.000003508 22 6 0.000000517 -0.000002543 -0.000001606 23 6 0.000000105 -0.000000063 -0.000000316 24 6 0.000000182 0.000000501 -0.000001015 25 6 -0.000001466 -0.000000761 0.000004916 26 6 0.000000286 -0.000000227 -0.000000980 27 6 0.000000007 0.000002364 -0.000000644 28 6 0.000000153 0.000000920 -0.000000862 29 6 -0.000000039 0.000003467 -0.000000146 30 6 -0.000000016 0.000002756 -0.000000356 31 6 -0.000000646 0.000003784 0.000000251 32 1 0.000000639 -0.000001800 -0.000002386 33 1 -0.000000250 -0.000001620 0.000001653 34 1 0.000000038 -0.000003143 0.000000792 35 1 0.000000407 0.000002187 -0.000002587 36 1 0.000000607 0.000001335 -0.000003180 37 1 0.000000901 0.000000728 -0.000004421 38 1 -0.000000512 0.000001441 0.000001883 39 1 -0.000000273 0.000002615 0.000000455 40 1 0.000000420 -0.000002902 -0.000001026 41 1 -0.000000232 0.000002775 0.000000222 42 1 -0.000000348 -0.000004165 0.000003026 43 1 0.000000604 -0.000003425 -0.000001677 44 1 -0.000001341 0.000000448 0.000006204 45 1 0.000000394 -0.000001649 -0.000001329 46 1 -0.000000081 0.000002882 -0.000000539 47 1 0.000000103 0.000000311 -0.000000705 48 1 -0.000000372 0.000004870 0.000000109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006204 RMS 0.000001823 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 0.000000050 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= 4.91D-11 DEPred=-2.25D-12 R=-2.18D+01 Trust test=-2.18D+01 RLast= 3.07D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00084 0.00239 0.00322 0.00384 0.00629 Eigenvalues --- 0.00831 0.00992 0.01232 0.01430 0.01610 Eigenvalues --- 0.01760 0.01869 0.01928 0.02116 0.02122 Eigenvalues --- 0.02180 0.02186 0.02198 0.02226 0.02231 Eigenvalues --- 0.02236 0.02242 0.02256 0.02270 0.02285 Eigenvalues --- 0.02300 0.02316 0.02320 0.02333 0.02481 Eigenvalues --- 0.02532 0.02539 0.03200 0.03325 0.03991 Eigenvalues --- 0.04716 0.04980 0.05100 0.05237 0.05589 Eigenvalues --- 0.05670 0.05748 0.06036 0.06408 0.06561 Eigenvalues --- 0.07650 0.08214 0.08623 0.09397 0.12686 Eigenvalues --- 0.14569 0.15465 0.15596 0.15983 0.15989 Eigenvalues --- 0.16001 0.16002 0.16003 0.16004 0.16020 Eigenvalues --- 0.16035 0.16064 0.16076 0.16551 0.17164 Eigenvalues --- 0.18001 0.19642 0.20274 0.21910 0.22205 Eigenvalues --- 0.22459 0.22875 0.23116 0.23886 0.24060 Eigenvalues --- 0.24372 0.24637 0.24738 0.24969 0.25075 Eigenvalues --- 0.25270 0.25861 0.26307 0.27033 0.27797 Eigenvalues --- 0.28621 0.29498 0.29819 0.30412 0.31920 Eigenvalues --- 0.33229 0.33638 0.34134 0.34637 0.34968 Eigenvalues --- 0.35014 0.35068 0.35329 0.35434 0.35877 Eigenvalues --- 0.35934 0.35950 0.35982 0.36025 0.36065 Eigenvalues --- 0.36147 0.36339 0.36453 0.36510 0.36941 Eigenvalues --- 0.37650 0.41854 0.42164 0.42535 0.42971 Eigenvalues --- 0.43531 0.44873 0.45480 0.46389 0.46628 Eigenvalues --- 0.47015 0.47386 0.47961 0.48141 0.48334 Eigenvalues --- 0.48625 0.49822 0.50093 0.51915 0.52428 Eigenvalues --- 0.53547 0.53848 0.55888 0.57496 0.61608 Eigenvalues --- 0.65730 0.66564 1.28789 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-5.32879642D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.17579 0.82421 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000724 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29424 0.00000 0.00000 0.00000 0.00000 3.29424 R2 3.23197 -0.00000 0.00000 0.00000 0.00000 3.23197 R3 2.55482 0.00000 -0.00000 0.00000 0.00000 2.55482 R4 2.53272 0.00000 0.00000 -0.00000 0.00000 2.53272 R5 2.65782 0.00000 -0.00000 0.00000 0.00000 2.65782 R6 1.83609 0.00000 -0.00000 0.00000 0.00000 1.83609 R7 2.55153 0.00000 -0.00000 0.00000 0.00000 2.55153 R8 2.73095 0.00000 0.00000 -0.00000 0.00000 2.73095 R9 2.53005 -0.00000 -0.00000 0.00000 -0.00000 2.53005 R10 2.44772 -0.00000 -0.00000 -0.00000 -0.00000 2.44772 R11 2.59991 0.00000 0.00000 -0.00000 -0.00000 2.59991 R12 2.49500 0.00000 -0.00000 0.00000 0.00000 2.49500 R13 2.49655 -0.00000 0.00000 -0.00000 -0.00000 2.49655 R14 2.55513 0.00000 0.00000 -0.00000 0.00000 2.55514 R15 2.19128 0.00000 0.00000 0.00000 0.00000 2.19128 R16 2.93565 -0.00000 0.00000 -0.00000 0.00000 2.93565 R17 2.91671 0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88452 -0.00000 -0.00000 0.00000 -0.00000 2.88452 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83490 0.00000 -0.00000 0.00000 0.00000 2.83490 R21 2.06058 -0.00000 -0.00000 0.00000 -0.00000 2.06058 R22 2.05696 -0.00000 -0.00000 0.00000 -0.00000 2.05696 R23 2.05125 -0.00000 0.00000 -0.00000 -0.00000 2.05125 R24 2.62683 -0.00000 -0.00000 0.00000 -0.00000 2.62683 R25 2.63089 0.00000 -0.00000 0.00000 0.00000 2.63089 R26 2.05412 -0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.05731 -0.00000 -0.00000 -0.00000 -0.00000 2.05731 R28 2.05687 -0.00000 -0.00000 0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 0.00000 -0.00000 -0.00000 2.60848 R30 2.62327 0.00000 -0.00000 0.00000 0.00000 2.62327 R31 2.04019 0.00000 -0.00000 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-3.14099 0.00000 0.00000 -0.00000 0.00000 -3.14099 D115 3.13998 -0.00000 0.00000 0.00000 0.00000 3.13998 D116 -0.00103 -0.00000 0.00000 -0.00000 0.00000 -0.00103 D117 0.00024 -0.00000 -0.00000 0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 -0.00000 0.00000 0.00000 -3.13993 D119 3.13898 -0.00000 -0.00000 -0.00000 -0.00000 3.13898 D120 -0.00120 -0.00000 -0.00000 0.00000 -0.00000 -0.00120 D121 0.00059 -0.00000 0.00000 -0.00000 0.00000 0.00059 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 -0.00000 0.00000 -3.14159 D124 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000042 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-6.066665D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746895 -1.564112 2.599600 2 9 0 -3.557592 -0.955829 1.729729 3 9 0 -6.923191 -0.957239 -1.512996 4 8 0 -0.782841 0.323499 -1.210044 5 7 0 -2.190917 1.985914 0.815901 6 7 0 1.565314 -1.041170 0.233475 7 7 0 -1.983129 2.729354 -0.291886 8 7 0 -3.806851 3.454466 0.811465 9 7 0 8.667551 0.760176 -1.745551 10 6 0 -1.504057 -0.181380 -0.113200 11 6 0 -0.862951 -1.542759 0.272716 12 6 0 -1.381228 0.814033 1.059970 13 6 0 -2.968624 -0.393985 -0.487100 14 6 0 -0.774568 -2.470483 -0.935689 15 6 0 0.493558 -1.360714 0.886905 16 6 0 -3.929622 -0.773408 0.442837 17 6 0 -3.407213 -0.212885 -1.795948 18 6 0 2.658501 -0.932422 1.061716 19 6 0 -5.260530 -0.969408 0.133588 20 6 0 -4.733924 -0.399035 -2.159556 21 6 0 -3.286734 2.421427 1.449949 22 6 0 2.399192 -1.179538 2.382589 23 6 0 -5.637085 -0.774509 -1.183097 24 6 0 3.955962 -0.572925 0.480364 25 6 0 -2.977244 3.597041 -0.246670 26 6 0 5.120939 -0.527758 1.253869 27 6 0 4.037551 -0.266589 -0.881968 28 6 0 6.333093 -0.184566 0.687821 29 6 0 5.245000 0.077221 -1.459736 30 6 0 6.401476 0.120403 -0.675838 31 6 0 7.651566 0.473519 -1.265743 32 1 0 -1.516162 -1.984540 1.025803 33 1 0 -0.338960 1.115959 1.145666 34 1 0 -1.705557 0.376905 1.999113 35 1 0 -0.101739 -2.047452 -1.677244 36 1 0 -1.756309 -2.606960 -1.386011 37 1 0 -0.393770 -3.444119 -0.632793 38 1 0 -1.027188 1.259529 -1.300489 39 1 0 -2.679513 0.075312 -2.539572 40 1 0 -5.971721 -1.259415 0.891281 41 1 0 -5.066855 -0.257672 -3.176755 42 1 0 -3.654105 1.967697 2.355124 43 1 0 3.073914 -1.158332 3.220852 44 1 0 -3.099305 4.356420 -1.000666 45 1 0 5.085762 -0.766890 2.307112 46 1 0 3.138020 -0.301568 -1.477890 47 1 0 7.227694 -0.153332 1.292457 48 1 0 5.299093 0.312936 -2.512676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433429 0.000000 3 F 8.724216 4.673598 0.000000 4 O 4.518468 4.240069 6.279806 0.000000 5 N 4.941154 3.369976 6.039894 2.975022 0.000000 6 N 2.557699 5.337624 8.666713 3.075696 4.859190 7 N 5.852143 4.488478 6.283811 2.841099 1.350211 8 N 7.008577 4.511767 5.880292 4.799385 2.183554 9 N 9.328421 12.824834 15.686772 9.475619 11.223626 10 C 3.786557 2.865862 5.650521 1.406457 2.456047 11 C 2.829567 3.119049 6.344928 2.384935 3.809210 12 C 3.543295 2.884016 6.361675 2.398260 1.445155 13 C 4.970110 2.361542 4.124113 2.411448 2.822510 14 C 3.954064 4.140513 6.358360 2.807432 4.993354 15 C 1.743236 4.157656 7.805798 2.977073 4.290847 16 C 5.210245 1.351953 3.580576 3.719872 3.282702 17 C 6.197037 3.606242 3.605027 2.741956 3.624341 18 C 2.533447 6.251928 9.921621 4.310576 5.665154 19 C 6.521046 2.334063 2.340048 4.850428 4.315322 20 C 7.351622 4.101257 2.350004 4.127310 4.583471 21 C 5.785877 3.399632 5.780851 4.212641 1.338844 22 C 1.710285 5.996627 10.106028 5.029062 5.791692 23 C 7.462404 3.583536 1.340257 4.976951 4.846856 24 C 3.971363 7.626337 11.066939 5.110510 6.666660 25 C 6.971941 4.997158 6.157560 4.057040 2.084010 26 C 4.692257 8.702102 12.365316 6.453691 7.744262 27 C 4.963195 8.061155 11.000594 4.867445 6.837423 28 C 6.063304 9.975273 13.459929 7.382177 8.796939 29 C 6.277350 9.419422 12.212199 6.038035 8.007152 30 C 6.748360 10.301847 13.394360 7.207013 8.918219 31 C 8.171126 11.690215 14.646902 8.435925 10.173252 32 H 2.788373 2.391902 6.061090 3.296030 4.032848 33 H 3.236631 3.872083 7.397211 2.524756 2.072514 34 H 3.184753 2.297560 6.429506 3.339602 2.055353 35 H 4.386934 4.974136 6.909974 2.510693 5.181551 36 H 4.820649 3.959632 5.425345 3.092926 5.111927 37 H 3.909464 4.667212 7.042206 3.831389 5.900315 38 H 5.131375 4.526917 6.302545 0.971617 2.522103 39 H 6.390546 4.478974 4.486515 2.329508 3.892085 40 H 6.939092 2.573554 2.603296 5.817702 4.983204 41 H 8.298961 5.180626 2.589107 4.749577 5.407957 42 H 5.648207 2.991227 5.848462 4.863946 2.123785 43 H 2.442464 6.800097 11.063085 6.058318 6.586996 44 H 7.925141 5.990416 6.566548 4.655566 3.121599 45 H 4.421185 8.664678 12.603349 6.928192 7.921597 46 H 4.892589 7.453060 10.082614 3.979397 6.236315 47 H 6.760153 10.823936 14.448680 8.405864 9.670248 48 H 7.097970 9.901951 12.328703 6.219878 8.365317 6 7 8 9 10 6 N 0.000000 7 N 5.204259 0.000000 8 N 7.028868 2.251474 0.000000 9 N 7.589674 10.928302 13.015692 0.000000 10 C 3.206317 2.955302 4.401959 10.344695 0.000000 11 C 2.479839 4.452475 5.824866 10.010363 1.553481 12 C 3.578684 2.420384 3.594063 10.433206 1.543458 13 C 4.636235 3.280939 4.147225 11.760797 1.526420 14 C 2.980760 5.377119 6.881301 10.012325 2.539416 15 C 1.295276 4.924651 6.456405 8.845459 2.526165 16 C 5.505439 4.074064 4.245689 12.877487 2.557936 17 C 5.434211 3.598192 4.517497 12.114013 2.540597 18 C 1.375815 6.065111 7.817173 6.845021 4.389919 19 C 6.826952 4.960164 4.705673 14.160299 3.846164 20 C 6.768999 4.565291 4.953372 13.457886 3.829750 21 C 6.083729 2.197316 1.321118 12.485027 3.520792 22 C 2.309370 6.452673 7.902999 7.752184 4.739265 23 C 7.345226 5.140303 5.021182 14.397716 4.310267 24 C 2.448552 6.839168 8.751615 5.378747 5.506127 25 C 6.509868 1.320299 1.352119 12.078729 4.057654 26 C 3.734603 7.966550 9.785666 4.820140 6.773436 27 C 2.820664 6.750738 8.845825 4.820468 5.595328 28 C 4.865380 8.866246 10.773872 3.501932 7.877980 29 C 4.202124 7.787396 9.924724 3.501710 6.886930 30 C 5.056141 8.789519 10.841494 2.586251 7.931273 31 C 6.448597 9.943065 12.020656 1.159574 9.251092 32 H 3.318618 4.916824 5.905589 10.905130 2.132806 33 H 3.018536 2.715307 4.196019 9.465883 2.150648 34 H 3.978318 3.295412 3.911179 11.034979 2.194117 35 H 2.728098 5.317586 7.084676 9.208034 2.809796 36 H 4.013429 5.452046 6.765686 10.960097 2.750839 37 H 3.219098 6.383890 7.831059 10.050963 3.485424 38 H 3.790426 2.022743 4.123666 9.717787 1.926987 39 H 5.191809 3.546968 4.890708 11.395410 2.708296 40 H 7.568834 5.763595 5.187842 15.011326 4.704377 41 H 7.498614 5.172442 5.592269 13.846236 4.699438 42 H 6.387254 3.221637 2.148650 13.042118 3.915847 43 H 3.348734 7.281972 8.627165 7.722344 5.747013 44 H 7.239873 2.096559 2.144287 12.326667 4.891221 45 H 4.094967 8.303478 9.956675 5.620073 7.044605 46 H 2.439096 6.067888 8.220716 5.636900 4.840011 47 H 5.828571 9.780556 11.619326 3.483845 8.844215 48 H 4.828670 7.987599 10.190061 3.483535 7.230815 11 12 13 14 15 11 C 0.000000 12 C 2.538277 0.000000 13 C 2.516121 2.524393 0.000000 14 C 1.526016 3.890852 3.054006 0.000000 15 C 1.500162 2.876508 3.848268 2.482253 0.000000 16 C 3.166278 3.065148 1.390058 3.838589 4.484044 17 C 3.538532 3.649033 1.392207 3.573180 4.871471 18 C 3.660008 4.401081 5.861168 4.259251 2.213813 19 C 4.436980 4.368962 2.443194 4.849787 5.816369 20 C 4.712588 4.803900 2.431752 4.633060 6.126363 21 C 4.793263 2.523243 3.432186 5.994416 5.377008 22 C 3.901931 4.473837 6.137235 4.769723 2.429266 23 C 5.049947 5.066275 2.783863 5.155736 6.497180 24 C 4.919920 5.544834 6.994133 5.289976 3.574091 25 C 5.581895 3.464060 3.998271 6.491639 6.157174 26 C 6.148156 6.642000 8.275863 6.582199 4.716050 27 C 5.193922 5.856794 7.018451 5.293064 4.109247 28 C 7.334852 7.787583 9.377966 7.640684 5.960128 29 C 6.552312 7.127321 8.284424 6.557486 5.490954 30 C 7.512507 8.004038 9.386106 7.633860 6.288033 31 C 8.884213 9.333609 10.683974 8.931731 7.696453 32 H 1.090410 2.802032 2.632183 2.152568 2.108892 33 H 2.846997 1.088497 3.443979 4.169455 2.625634 34 H 2.715795 1.085477 2.893245 4.193736 3.015366 35 H 2.153254 4.161433 3.517019 1.086995 2.720451 36 H 2.163790 4.222168 2.678620 1.088683 3.432373 37 H 2.157602 4.687470 3.994298 1.088448 2.727162 38 H 3.217883 2.428081 2.676731 3.756313 3.736715 39 H 3.718470 3.897173 2.125198 3.561226 4.885827 40 H 5.153876 5.039868 3.415772 5.640470 6.466075 41 H 5.587764 5.716838 3.414000 5.323780 6.974829 42 H 4.944721 2.859080 3.758412 6.230459 5.516983 43 H 4.933375 5.329908 7.130596 5.814584 3.485183 44 H 6.436078 4.443705 4.779872 7.212158 7.011221 45 H 6.334661 6.773230 8.533453 6.910967 4.843341 46 H 4.540149 5.301783 6.187190 4.506276 3.702328 47 H 8.272177 8.666220 10.353243 8.623805 6.853526 48 H 7.012332 7.592205 8.541536 6.864668 6.119757 16 17 18 19 20 16 C 0.000000 17 C 2.366274 0.000000 18 C 6.619038 6.743654 0.000000 19 C 1.380350 2.780327 7.973321 0.000000 20 C 2.749455 1.388173 8.081401 2.420981 0.000000 21 C 3.410945 4.182100 6.837020 4.138410 4.803945 22 C 6.631852 7.218651 1.368581 7.985831 8.492444 23 C 2.357773 2.379777 8.595399 1.383271 1.382083 24 C 7.888222 7.715412 1.466497 9.231532 9.083696 25 C 4.525844 4.135296 7.347757 5.119614 4.765887 26 C 9.090147 9.062555 2.502853 10.451076 10.430070 27 C 8.092455 7.500851 2.474474 9.379746 8.865019 28 C 10.282513 10.052039 3.768516 11.633368 11.429455 29 C 9.408349 8.663601 3.750610 10.677091 10.014764 30 C 10.429857 9.878062 4.258802 11.740751 11.245815 31 C 11.772765 11.092740 5.685458 13.067609 12.448318 32 H 2.762514 3.831072 4.305351 3.980809 4.797326 33 H 4.117831 4.453437 3.631485 5.440121 5.703982 34 H 2.948166 4.200711 4.651672 4.234451 5.202655 35 H 4.557479 3.782312 4.045259 5.572649 4.940348 36 H 3.380812 2.936857 5.318458 4.155758 3.786753 37 H 4.559817 4.568877 4.300738 5.513337 5.517289 38 H 3.949195 2.842183 4.895811 4.994590 4.150750 39 H 3.343331 1.079621 6.517607 3.859906 2.142434 40 H 2.146503 3.859162 8.638096 1.078886 3.402940 41 H 3.828933 2.159408 8.837480 3.391526 1.079593 42 H 3.353566 4.695454 7.066300 4.017761 5.210543 43 H 7.544207 8.250283 2.210310 8.889874 9.512500 44 H 5.393353 4.648207 8.085642 5.858487 5.160364 45 H 9.206124 9.448421 2.733132 10.574072 10.794104 46 H 7.339169 6.553557 2.660360 8.577793 7.902005 47 H 11.206786 11.074432 4.640878 12.568401 12.452191 48 H 9.751122 8.751569 4.615184 10.961421 10.064444 21 22 23 24 25 21 C 0.000000 22 C 6.794594 0.000000 23 C 4.761417 8.801132 0.000000 24 C 7.897017 2.531792 9.738290 0.000000 25 C 2.087192 7.657334 5.202125 8.123210 0.000000 26 C 8.912076 3.017736 11.033349 1.399114 9.211197 27 C 8.142999 3.764975 9.692640 1.398731 8.033592 28 C 9.995655 4.397475 12.129862 2.417564 10.092384 29 C 9.314078 4.943838 10.918871 2.418326 9.025850 30 C 10.182097 5.202124 12.082431 2.792498 10.011572 31 C 11.437471 6.605329 13.347385 4.219174 11.125040 32 H 4.767323 4.221243 4.829641 5.677526 5.908299 33 H 3.238241 3.781105 6.088279 4.662758 3.880066 34 H 2.642304 4.406646 5.187402 5.938145 4.126742 35 H 6.316202 4.846667 5.701282 4.826432 6.494256 36 H 5.972398 5.788615 4.296449 6.344344 6.424827 37 H 6.863795 4.692706 5.909484 5.329451 7.510084 38 H 3.744391 5.590544 5.040065 5.600099 3.221368 39 H 4.667896 7.183005 3.362953 7.319136 4.212911 40 H 4.590191 8.503091 2.156423 9.959870 5.817816 41 H 5.634961 9.354036 2.137044 9.740900 5.273583 42 H 1.077114 6.822627 4.896010 8.239090 3.143602 43 H 7.510567 1.076283 9.768500 2.937854 8.441196 44 H 3.128074 8.504511 5.727133 8.733194 1.077064 45 H 8.999933 2.719124 11.276572 2.156636 9.517235 46 H 7.567325 4.027406 8.792785 2.139492 7.356053 47 H 10.826236 5.055286 13.115517 3.397025 10.980663 48 H 9.688372 5.882221 11.070245 3.398094 9.187921 26 27 28 29 30 26 C 0.000000 27 C 2.409095 0.000000 28 C 1.381126 2.782172 0.000000 29 C 2.782992 1.382010 2.421670 0.000000 30 C 2.404923 2.404244 1.399017 1.397783 0.000000 31 C 3.708784 3.708928 2.447011 2.446681 1.426677 32 H 6.798921 6.118388 8.060083 7.492801 8.367517 33 H 5.702982 5.017628 6.813023 6.248816 7.052835 34 H 6.926388 6.457399 8.164229 7.769407 8.540792 35 H 6.178775 4.575769 7.104291 5.757531 6.927785 36 H 7.654318 6.268988 8.695240 7.498572 8.630893 37 H 6.517413 5.458516 7.590744 6.699208 7.673528 38 H 6.893374 5.306202 7.759673 6.384634 7.541408 39 H 8.694880 6.927013 9.576569 7.997747 9.270377 40 H 11.122675 10.213504 12.353346 11.538141 12.548138 41 H 11.112809 9.389161 12.037404 10.459190 11.743940 42 H 9.189203 8.639004 10.351631 9.865147 10.663674 43 H 2.908085 4.307777 4.241075 5.305480 5.281290 44 H 9.823977 8.504177 10.603852 9.388808 10.407410 45 H 1.080621 3.394007 2.125333 3.863551 3.378814 46 H 3.383140 1.079584 3.861669 2.140834 3.386958 47 H 2.140117 3.862378 1.080218 3.399824 2.152151 48 H 3.863337 2.141622 3.399978 1.080356 2.150882 31 32 33 34 35 31 C 0.000000 32 H 9.764245 0.000000 33 H 8.371149 3.318624 0.000000 34 H 9.910821 2.561177 1.772613 0.000000 35 H 8.163233 3.051395 4.246441 4.686719 0.000000 36 H 9.900098 2.502384 4.720000 4.512770 1.770725 37 H 8.970839 2.478119 4.894919 4.821612 1.768287 38 H 8.714344 4.021780 2.545181 3.482324 3.454638 39 H 10.416929 4.278817 4.487997 4.651797 3.448862 40 H 13.901431 4.516184 6.118424 4.701595 6.455619 41 H 12.881958 5.766367 6.551578 6.204081 5.486731 42 H 11.965010 4.685944 3.630211 2.540512 6.708257 43 H 6.614180 5.154576 4.596357 5.166521 5.904800 44 H 11.433653 6.842565 4.767267 5.174722 7.103008 45 H 4.570258 6.834459 5.858471 6.893848 6.665216 46 H 4.584524 5.546376 4.580592 6.000843 3.685634 47 H 2.667771 8.937530 7.673780 8.976830 8.131876 48 H 2.667351 8.015418 6.768748 8.332193 5.953013 36 37 38 39 40 36 H 0.000000 37 H 1.767678 0.000000 38 H 3.935565 4.792843 0.000000 39 H 3.062285 4.609427 2.380731 0.000000 40 H 4.977112 6.181365 5.966351 4.938713 0.000000 41 H 4.436849 6.201847 4.705442 2.493247 4.286163 42 H 6.206868 6.988933 4.556940 5.337509 4.234197 43 H 6.830283 5.665707 6.565639 8.234457 9.341340 44 H 7.102168 8.264603 3.738221 4.568626 6.585426 45 H 7.989929 6.770220 7.381688 9.192342 11.158633 46 H 5.410891 4.802433 4.451680 5.925614 9.461387 47 H 9.690552 8.521888 8.767133 10.624946 13.251751 48 H 7.718411 7.075176 6.510550 7.982189 11.878151 41 42 43 44 45 41 H 0.000000 42 H 6.127790 0.000000 43 H 10.392915 7.469122 0.000000 44 H 5.467765 4.156336 9.292058 0.000000 45 H 11.550227 9.157814 2.244032 10.207107 0.000000 46 H 8.379024 8.122471 4.776645 7.799283 4.282110 47 H 13.082074 11.137395 4.688563 11.499703 2.448234 48 H 10.402858 10.324412 6.323717 9.442935 4.943874 46 47 48 46 H 0.000000 47 H 4.941885 0.000000 48 H 2.473587 4.291380 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900903 0.0620264 0.0603177 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3732041324 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3333882429 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125083.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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2393. Iteration 1 A*A^-1 deviation from orthogonality is 2.96D-15 for 3305 2785. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2393. Iteration 1 A^-1*A deviation from orthogonality is 3.01D-15 for 1457 486. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55927188 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 0.000000642 -0.000003238 -0.000002027 2 9 0.000000406 -0.000003324 -0.000000840 3 9 0.000000112 0.000000025 -0.000000519 4 8 -0.000000224 0.000001404 0.000000626 5 7 -0.000000456 -0.000001751 0.000002868 6 7 0.000000324 0.000000168 -0.000001393 7 7 -0.000000815 -0.000000075 0.000004023 8 7 -0.000000835 -0.000001992 0.000005106 9 7 -0.000000410 0.000004805 0.000000379 10 6 0.000000040 -0.000000273 -0.000000006 11 6 0.000000440 -0.000000617 -0.000001838 12 6 -0.000000188 -0.000001810 0.000001351 13 6 0.000000052 -0.000000203 -0.000000146 14 6 0.000000595 0.000001000 -0.000003091 15 6 0.000000428 -0.000001083 -0.000001702 16 6 0.000000264 -0.000001741 -0.000000462 17 6 -0.000000163 0.000001403 0.000000103 18 6 0.000000342 -0.000000644 -0.000001332 19 6 0.000000238 -0.000001692 -0.000000671 20 6 -0.000000076 0.000001515 0.000000031 21 6 -0.000000667 -0.000002915 0.000003655 22 6 0.000000537 -0.000002514 -0.000001700 23 6 0.000000073 -0.000000032 -0.000000475 24 6 0.000000178 0.000000482 -0.000000944 25 6 -0.000001187 -0.000000724 0.000005095 26 6 0.000000222 -0.000000214 -0.000001036 27 6 -0.000000042 0.000002318 -0.000000566 28 6 0.000000058 0.000000870 -0.000000588 29 6 -0.000000244 0.000003438 -0.000000293 30 6 -0.000000150 0.000002714 -0.000000245 31 6 -0.000000170 0.000003907 0.000000022 32 1 0.000000618 -0.000001801 -0.000002371 33 1 -0.000000246 -0.000001630 0.000001644 34 1 0.000000032 -0.000003174 0.000000815 35 1 0.000000418 0.000002205 -0.000002595 36 1 0.000000591 0.000001337 -0.000003185 37 1 0.000000903 0.000000726 -0.000004416 38 1 -0.000000504 0.000001405 0.000001906 39 1 -0.000000281 0.000002597 0.000000482 40 1 0.000000401 -0.000002904 -0.000000999 41 1 -0.000000230 0.000002766 0.000000254 42 1 -0.000000392 -0.000004209 0.000003123 43 1 0.000000589 -0.000003418 -0.000001687 44 1 -0.000001358 0.000000434 0.000006222 45 1 0.000000401 -0.000001613 -0.000001364 46 1 -0.000000070 0.000002858 -0.000000558 47 1 0.000000138 0.000000352 -0.000000718 48 1 -0.000000336 0.000004861 0.000000064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006222 RMS 0.000001820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000116 RMS 0.000000024 Search for a local minimum. Step number 52 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 52 DE= -4.05D-11 DEPred=-6.07D-12 R= 6.67D+00 Trust test= 6.67D+00 RLast= 2.48D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00094 0.00232 0.00298 0.00391 0.00626 Eigenvalues --- 0.00828 0.00992 0.01252 0.01422 0.01610 Eigenvalues --- 0.01749 0.01870 0.01932 0.02117 0.02122 Eigenvalues --- 0.02180 0.02187 0.02201 0.02225 0.02231 Eigenvalues --- 0.02237 0.02242 0.02256 0.02269 0.02285 Eigenvalues --- 0.02301 0.02316 0.02320 0.02333 0.02486 Eigenvalues --- 0.02539 0.02543 0.03178 0.03330 0.04021 Eigenvalues --- 0.04725 0.04993 0.05108 0.05232 0.05590 Eigenvalues --- 0.05671 0.05747 0.06032 0.06422 0.06542 Eigenvalues --- 0.07624 0.08201 0.08559 0.09401 0.12632 Eigenvalues --- 0.14678 0.15434 0.15594 0.15983 0.15989 Eigenvalues --- 0.16001 0.16002 0.16003 0.16003 0.16015 Eigenvalues --- 0.16027 0.16052 0.16077 0.16502 0.17157 Eigenvalues --- 0.18077 0.19606 0.20489 0.21896 0.22170 Eigenvalues --- 0.22575 0.22861 0.23075 0.23920 0.24038 Eigenvalues --- 0.24352 0.24623 0.24741 0.24968 0.25075 Eigenvalues --- 0.25273 0.25850 0.26301 0.27159 0.27910 Eigenvalues --- 0.28622 0.29500 0.29998 0.30430 0.32071 Eigenvalues --- 0.33171 0.33685 0.34141 0.34644 0.34964 Eigenvalues --- 0.35012 0.35066 0.35323 0.35439 0.35869 Eigenvalues --- 0.35934 0.35950 0.35990 0.36023 0.36057 Eigenvalues --- 0.36144 0.36306 0.36457 0.36506 0.36901 Eigenvalues --- 0.37605 0.41821 0.42128 0.42477 0.42984 Eigenvalues --- 0.43534 0.45004 0.45476 0.46426 0.46573 Eigenvalues --- 0.47004 0.47394 0.47924 0.48146 0.48328 Eigenvalues --- 0.48580 0.49612 0.50104 0.51916 0.52420 Eigenvalues --- 0.53536 0.53835 0.55861 0.57526 0.62011 Eigenvalues --- 0.65725 0.66745 1.28794 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-1.07523318D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.40281340D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001605 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29424 -0.00000 0.00000 -0.00000 -0.00000 3.29424 R2 3.23197 -0.00000 0.00000 0.00000 0.00000 3.23197 R3 2.55482 -0.00000 0.00000 -0.00000 -0.00000 2.55482 R4 2.53272 -0.00000 0.00000 -0.00000 -0.00000 2.53272 R5 2.65782 0.00000 0.00000 -0.00000 -0.00000 2.65782 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55153 -0.00000 0.00000 -0.00000 -0.00000 2.55153 R8 2.73095 0.00000 0.00000 -0.00000 -0.00000 2.73095 R9 2.53005 0.00000 0.00000 0.00000 0.00000 2.53005 R10 2.44772 0.00000 0.00000 0.00000 0.00000 2.44772 R11 2.59991 -0.00000 0.00000 -0.00000 -0.00000 2.59991 R12 2.49500 -0.00000 0.00000 0.00000 0.00000 2.49500 R13 2.49655 0.00000 0.00000 0.00000 0.00000 2.49655 R14 2.55514 -0.00000 0.00000 -0.00000 -0.00000 2.55513 R15 2.19128 -0.00000 0.00000 0.00000 0.00000 2.19128 R16 2.93565 -0.00000 0.00000 -0.00000 -0.00000 2.93565 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88452 0.00000 0.00000 0.00000 0.00000 2.88452 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83490 0.00000 0.00000 -0.00000 -0.00000 2.83490 R21 2.06058 0.00000 0.00000 0.00000 0.00000 2.06058 R22 2.05696 -0.00000 0.00000 0.00000 0.00000 2.05696 R23 2.05125 0.00000 0.00000 0.00000 0.00000 2.05125 R24 2.62683 0.00000 0.00000 0.00000 0.00000 2.62683 R25 2.63089 0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05731 0.00000 0.00000 0.00000 0.00000 2.05731 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62327 -0.00000 0.00000 -0.00000 -0.00000 2.62327 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58624 -0.00000 0.00000 -0.00000 -0.00000 2.58624 R33 2.77128 -0.00000 0.00000 -0.00000 -0.00000 2.77128 R34 2.61400 0.00000 0.00000 0.00000 0.00000 2.61400 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 -0.00000 0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 -0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64394 -0.00000 0.00000 -0.00000 -0.00000 2.64394 R41 2.64322 0.00000 0.00000 0.00000 0.00000 2.64322 R42 2.03536 -0.00000 0.00000 -0.00000 -0.00000 2.03536 R43 2.60995 -0.00000 0.00000 -0.00000 -0.00000 2.60995 R44 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R45 2.61162 0.00000 0.00000 0.00000 0.00000 2.61162 R46 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R47 2.64376 0.00000 0.00000 0.00000 0.00000 2.64376 R48 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64143 0.00000 0.00000 0.00000 0.00000 2.64143 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69603 0.00000 0.00000 0.00000 0.00000 2.69603 A1 1.56030 -0.00000 0.00000 -0.00000 -0.00000 1.56030 A2 1.86446 -0.00000 0.00000 -0.00000 -0.00000 1.86446 A3 2.09305 -0.00000 0.00000 0.00000 0.00000 2.09305 A4 1.91283 -0.00000 0.00000 0.00000 0.00000 1.91283 A5 2.26839 0.00000 0.00000 0.00000 0.00000 2.26839 A6 1.95332 -0.00000 0.00000 -0.00000 -0.00000 1.95332 A7 1.79044 0.00000 0.00000 0.00000 0.00000 1.79044 A8 1.79170 -0.00000 0.00000 -0.00000 -0.00000 1.79170 A9 1.87202 -0.00000 0.00000 0.00000 0.00000 1.87202 A10 1.89700 -0.00000 0.00000 0.00000 0.00000 1.89700 A11 1.92941 0.00000 0.00000 0.00000 0.00000 1.92941 A12 1.92145 -0.00000 0.00000 -0.00000 -0.00000 1.92145 A13 1.91215 0.00000 0.00000 -0.00000 -0.00000 1.91215 A14 1.93090 0.00000 0.00000 0.00000 0.00000 1.93090 A15 1.93901 -0.00000 0.00000 0.00000 0.00000 1.93901 A16 1.94823 -0.00000 0.00000 -0.00000 -0.00000 1.94823 A17 1.85396 0.00000 0.00000 -0.00000 -0.00000 1.85396 A18 1.92368 0.00000 0.00000 0.00000 0.00000 1.92368 A19 1.91271 -0.00000 0.00000 0.00000 0.00000 1.91271 A20 1.88398 -0.00000 0.00000 -0.00000 -0.00000 1.88398 A21 1.92838 0.00000 0.00000 0.00000 0.00000 1.92838 A22 1.90165 -0.00000 0.00000 0.00000 0.00000 1.90165 A23 1.88102 -0.00000 0.00000 -0.00000 -0.00000 1.88102 A24 1.89118 -0.00000 0.00000 -0.00000 -0.00000 1.89118 A25 1.95426 0.00000 0.00000 0.00000 0.00000 1.95426 A26 1.90677 0.00000 0.00000 -0.00000 -0.00000 1.90677 A27 2.13823 -0.00000 0.00000 -0.00000 -0.00000 2.13823 A28 2.11114 0.00000 0.00000 0.00000 0.00000 2.11114 A29 2.03381 0.00000 0.00000 0.00000 0.00000 2.03381 A30 1.91715 -0.00000 0.00000 -0.00000 -0.00000 1.91715 A31 1.93000 -0.00000 0.00000 -0.00000 -0.00000 1.93000 A32 1.92166 -0.00000 0.00000 -0.00000 -0.00000 1.92166 A33 1.90157 0.00000 0.00000 -0.00000 -0.00000 1.90157 A34 1.89802 0.00000 0.00000 0.00000 0.00000 1.89802 A35 1.89490 0.00000 0.00000 0.00000 0.00000 1.89490 A36 1.98687 -0.00000 0.00000 0.00000 0.00000 1.98687 A37 2.11705 -0.00000 0.00000 -0.00000 -0.00000 2.11705 A38 2.17925 0.00000 0.00000 0.00000 0.00000 2.17925 A39 2.07531 0.00000 0.00000 -0.00000 -0.00000 2.07531 A40 2.04814 0.00000 0.00000 0.00000 0.00000 2.04814 A41 2.15970 -0.00000 0.00000 -0.00000 -0.00000 2.15970 A42 2.12927 0.00000 0.00000 0.00000 0.00000 2.12927 A43 2.06000 -0.00000 0.00000 -0.00000 -0.00000 2.06000 A44 2.09390 -0.00000 0.00000 0.00000 0.00000 2.09390 A45 2.00005 0.00000 0.00000 0.00000 0.00000 2.00005 A46 2.07569 0.00000 0.00000 0.00000 0.00000 2.07569 A47 2.20744 -0.00000 0.00000 -0.00000 -0.00000 2.20744 A48 2.04397 -0.00000 0.00000 0.00000 0.00000 2.04397 A49 2.11345 0.00000 0.00000 0.00000 0.00000 2.11345 A50 2.12576 0.00000 0.00000 -0.00000 -0.00000 2.12576 A51 2.06680 0.00000 0.00000 -0.00000 -0.00000 2.06680 A52 2.12230 -0.00000 0.00000 -0.00000 -0.00000 2.12230 A53 2.09408 -0.00000 0.00000 0.00000 0.00000 2.09408 A54 1.92593 -0.00000 0.00000 -0.00000 -0.00000 1.92593 A55 2.14137 0.00000 0.00000 -0.00000 -0.00000 2.14137 A56 2.21587 0.00000 0.00000 0.00000 0.00000 2.21587 A57 1.92422 0.00000 0.00000 -0.00000 -0.00000 1.92422 A58 2.10744 -0.00000 0.00000 0.00000 0.00000 2.10744 A59 2.25153 -0.00000 0.00000 -0.00000 -0.00000 2.25153 A60 2.06725 -0.00000 0.00000 -0.00000 -0.00000 2.06725 A61 2.08313 0.00000 0.00000 0.00000 0.00000 2.08313 A62 2.13281 -0.00000 0.00000 -0.00000 -0.00000 2.13281 A63 2.12401 -0.00000 0.00000 0.00000 0.00000 2.12401 A64 2.08449 0.00000 0.00000 -0.00000 -0.00000 2.08449 A65 2.07468 0.00000 0.00000 0.00000 0.00000 2.07468 A66 2.00367 0.00000 0.00000 0.00000 0.00000 2.00367 A67 2.12316 -0.00000 0.00000 -0.00000 -0.00000 2.12316 A68 2.15634 -0.00000 0.00000 0.00000 0.00000 2.15634 A69 2.10856 0.00000 0.00000 0.00000 0.00000 2.10856 A70 2.09971 -0.00000 0.00000 0.00000 0.00000 2.09971 A71 2.07490 -0.00000 0.00000 -0.00000 -0.00000 2.07490 A72 2.10904 0.00000 0.00000 -0.00000 -0.00000 2.10904 A73 2.07365 0.00000 0.00000 -0.00000 -0.00000 2.07365 A74 2.10049 -0.00000 0.00000 0.00000 0.00000 2.10049 A75 2.09042 -0.00000 0.00000 -0.00000 -0.00000 2.09042 A76 2.09975 0.00000 0.00000 0.00000 0.00000 2.09975 A77 2.09302 -0.00000 0.00000 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0.00000 3.13888 D30 -0.92557 0.00000 0.00000 0.00001 0.00001 -0.92556 D31 1.22931 0.00000 0.00000 0.00001 0.00001 1.22931 D32 -3.00450 0.00000 0.00000 0.00001 0.00001 -3.00449 D33 -2.98672 0.00000 0.00000 0.00001 0.00001 -2.98671 D34 -0.83184 0.00000 0.00000 0.00001 0.00001 -0.83184 D35 1.21754 0.00000 0.00000 0.00001 0.00001 1.21754 D36 1.16929 0.00000 0.00000 0.00001 0.00001 1.16930 D37 -2.95902 0.00000 0.00000 0.00001 0.00001 -2.95901 D38 -0.90964 0.00000 0.00000 0.00001 0.00001 -0.90963 D39 1.28794 -0.00000 0.00000 0.00000 0.00000 1.28794 D40 -0.79422 0.00000 0.00000 0.00000 0.00000 -0.79422 D41 -2.89837 0.00000 0.00000 0.00000 0.00000 -2.89837 D42 -2.94956 -0.00000 0.00000 0.00000 0.00000 -2.94956 D43 1.25147 -0.00000 0.00000 0.00000 0.00000 1.25147 D44 -0.85269 -0.00000 0.00000 0.00000 0.00000 -0.85269 D45 -0.83356 -0.00000 0.00000 -0.00000 -0.00000 -0.83356 D46 -2.91571 0.00000 0.00000 -0.00000 -0.00000 -2.91571 D47 1.26332 0.00000 0.00000 0.00000 0.00000 1.26332 D48 -3.04011 0.00000 0.00000 0.00000 0.00000 -3.04011 D49 0.10112 0.00000 0.00000 0.00000 0.00000 0.10113 D50 1.18365 0.00000 0.00000 0.00000 0.00000 1.18366 D51 -1.95829 0.00000 0.00000 0.00000 0.00000 -1.95829 D52 -0.93784 0.00000 0.00000 0.00000 0.00000 -0.93784 D53 2.20339 0.00000 0.00000 0.00000 0.00000 2.20340 D54 1.12641 -0.00000 0.00000 0.00000 0.00000 1.12641 D55 -0.97300 -0.00000 0.00000 0.00000 0.00000 -0.97300 D56 -3.06702 -0.00000 0.00000 0.00000 0.00000 -3.06702 D57 -1.04245 0.00000 0.00000 0.00000 0.00000 -1.04245 D58 3.14132 0.00000 0.00000 0.00000 0.00000 3.14133 D59 1.04730 0.00000 0.00000 0.00000 0.00000 1.04731 D60 -3.11341 0.00000 0.00000 0.00000 0.00000 -3.11341 D61 1.07036 0.00000 0.00000 0.00000 0.00000 1.07037 D62 -1.02366 0.00000 0.00000 0.00000 0.00000 -1.02365 D63 1.84468 0.00000 0.00000 0.00001 0.00001 1.84469 D64 -1.29094 0.00000 0.00000 0.00001 0.00001 -1.29093 D65 -2.27497 0.00000 0.00000 0.00001 0.00001 -2.27496 D66 0.87260 0.00000 0.00000 0.00001 0.00001 0.87261 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-0.00000 -0.00000 0.00360 D86 -3.13952 0.00000 0.00000 -0.00000 -0.00000 -3.13952 D87 -3.13984 -0.00000 0.00000 -0.00000 -0.00000 -3.13984 D88 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D89 -3.07092 -0.00000 0.00000 -0.00001 -0.00001 -3.07093 D90 0.07037 -0.00000 0.00000 -0.00001 -0.00001 0.07036 D91 0.07259 -0.00000 0.00000 -0.00001 -0.00001 0.07258 D92 -3.06930 0.00000 0.00000 -0.00001 -0.00001 -3.06931 D93 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D94 -0.00070 -0.00000 0.00000 0.00000 0.00000 -0.00070 D95 -0.00256 -0.00000 0.00000 0.00000 0.00000 -0.00256 D96 3.13805 -0.00000 0.00000 0.00000 0.00000 3.13805 D97 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D98 -0.00092 -0.00000 0.00000 -0.00000 -0.00000 -0.00092 D99 -0.00201 -0.00000 0.00000 -0.00000 -0.00000 -0.00202 D100 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 D101 -3.13963 0.00000 0.00000 0.00000 0.00000 -3.13963 D102 0.00728 0.00000 0.00000 -0.00000 -0.00000 0.00728 D103 0.00226 0.00000 0.00000 0.00000 0.00000 0.00227 D104 -3.13401 -0.00000 0.00000 -0.00000 -0.00000 -3.13401 D105 3.14047 -0.00000 0.00000 -0.00000 -0.00000 3.14047 D106 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D107 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D108 -3.14141 -0.00000 0.00000 0.00000 0.00000 -3.14141 D109 -0.00169 -0.00000 0.00000 -0.00000 -0.00000 -0.00169 D110 -3.14041 -0.00000 0.00000 -0.00000 -0.00000 -3.14041 D111 3.13466 0.00000 0.00000 0.00000 0.00000 3.13466 D112 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00406 D113 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D114 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14099 D115 3.13998 -0.00000 0.00000 -0.00000 -0.00000 3.13998 D116 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13898 0.00000 0.00000 0.00000 0.00000 3.13898 D120 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D121 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000071 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-3.117453D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746892 -1.564139 2.599592 2 9 0 -3.557587 -0.955816 1.729734 3 9 0 -6.923199 -0.957226 -1.512976 4 8 0 -0.782842 0.323485 -1.210057 5 7 0 -2.190901 1.985913 0.815891 6 7 0 1.565310 -1.041176 0.233473 7 7 0 -1.983119 2.729346 -0.291902 8 7 0 -3.806823 3.454478 0.811466 9 7 0 8.667541 0.760214 -1.745534 10 6 0 -1.504056 -0.181388 -0.113208 11 6 0 -0.862954 -1.542769 0.272710 12 6 0 -1.381216 0.814028 1.059959 13 6 0 -2.968626 -0.393988 -0.487101 14 6 0 -0.774574 -2.470494 -0.935694 15 6 0 0.493555 -1.360727 0.886900 16 6 0 -3.929622 -0.773400 0.442842 17 6 0 -3.407219 -0.212893 -1.795948 18 6 0 2.658497 -0.932432 1.061715 19 6 0 -5.260532 -0.969394 0.133600 20 6 0 -4.733932 -0.399038 -2.159549 21 6 0 -3.286708 2.421437 1.449949 22 6 0 2.399188 -1.179561 2.382585 23 6 0 -5.637092 -0.774501 -1.183085 24 6 0 3.955957 -0.572926 0.480367 25 6 0 -2.977228 3.597039 -0.246680 26 6 0 5.120931 -0.527754 1.253874 27 6 0 4.037547 -0.266586 -0.881965 28 6 0 6.333085 -0.184552 0.687830 29 6 0 5.244994 0.077234 -1.459730 30 6 0 6.401468 0.120421 -0.675828 31 6 0 7.651558 0.473548 -1.265730 32 1 0 -1.516167 -1.984546 1.025796 33 1 0 -0.338946 1.115949 1.145649 34 1 0 -1.705543 0.376904 1.999105 35 1 0 -0.101741 -2.047466 -1.677249 36 1 0 -1.756315 -2.606966 -1.386018 37 1 0 -0.393781 -3.444131 -0.632797 38 1 0 -1.027187 1.259516 -1.300504 39 1 0 -2.679520 0.075295 -2.539577 40 1 0 -5.971722 -1.259392 0.891298 41 1 0 -5.066866 -0.257680 -3.176748 42 1 0 -3.654072 1.967714 2.355130 43 1 0 3.073910 -1.158362 3.220849 44 1 0 -3.099290 4.356416 -1.000679 45 1 0 5.085754 -0.766888 2.307117 46 1 0 3.138017 -0.301568 -1.477889 47 1 0 7.227684 -0.153313 1.292468 48 1 0 5.299088 0.312952 -2.512668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433424 0.000000 3 F 8.724211 4.673598 0.000000 4 O 4.518477 4.240069 6.279806 0.000000 5 N 4.941162 3.369972 6.039895 2.975022 0.000000 6 N 2.557699 5.337617 8.666714 3.075694 4.859176 7 N 5.852154 4.488472 6.283807 2.841098 1.350211 8 N 7.008582 4.511765 5.880303 4.799389 2.183554 9 N 9.328421 12.824820 15.686774 9.475612 11.223591 10 C 3.786562 2.865861 5.650521 1.406457 2.456048 11 C 2.829566 3.119050 6.344927 2.384935 3.809210 12 C 3.543303 2.884014 6.361675 2.398260 1.445155 13 C 4.970111 2.361542 4.124113 2.411448 2.822511 14 C 3.954060 4.140521 6.358367 2.807429 4.993355 15 C 1.743236 4.157652 7.805797 2.977077 4.290844 16 C 5.210242 1.351953 3.580576 3.719872 3.282700 17 C 6.197038 3.606241 3.605027 2.741956 3.624345 18 C 2.533447 6.251919 9.921620 4.310578 5.665141 19 C 6.521041 2.334063 2.340048 4.850428 4.315321 20 C 7.351620 4.101258 2.350004 4.127310 4.583475 21 C 5.785881 3.399631 5.780862 4.212645 1.338844 22 C 1.710285 5.996619 10.106024 5.029069 5.791689 23 C 7.462400 3.583536 1.340257 4.976951 4.846857 24 C 3.971362 7.626326 11.066939 5.110509 6.666640 25 C 6.971951 4.997151 6.157559 4.057041 2.084010 26 C 4.692257 8.702089 12.365314 6.453689 7.744239 27 C 4.963194 8.061145 11.000596 4.867441 6.837399 28 C 6.063304 9.975259 13.459927 7.382174 8.796911 29 C 6.277350 9.419411 12.212202 6.038029 8.007124 30 C 6.748360 10.301834 13.394361 7.207007 8.918188 31 C 8.171126 11.690201 14.646904 8.435919 10.173219 32 H 2.788371 2.391904 6.061085 3.296030 4.032849 33 H 3.236644 3.872081 7.397211 2.524756 2.072514 34 H 3.184756 2.297558 6.429507 3.339602 2.055353 35 H 4.386930 4.974143 6.909985 2.510692 5.181552 36 H 4.820646 3.959645 5.425353 3.092920 5.111928 37 H 3.909456 4.667218 7.042209 3.831387 5.900315 38 H 5.131387 4.526915 6.302543 0.971617 2.522104 39 H 6.390548 4.478974 4.486515 2.329509 3.892091 40 H 6.939085 2.573554 2.603296 5.817702 4.983202 41 H 8.298959 5.180626 2.589107 4.749578 5.407962 42 H 5.648206 2.991231 5.848480 4.863950 2.123785 43 H 2.442464 6.800088 11.063080 6.058327 6.586996 44 H 7.925152 5.990409 6.566545 4.655567 3.121599 45 H 4.421185 8.664664 12.603345 6.928192 7.921576 46 H 4.892588 7.453053 10.082619 3.979393 6.236294 47 H 6.760153 10.823921 14.448678 8.405861 9.670220 48 H 7.097970 9.901941 12.328708 6.219870 8.365288 6 7 8 9 10 6 N 0.000000 7 N 5.204248 0.000000 8 N 7.028854 2.251474 0.000000 9 N 7.589674 10.928270 13.015647 0.000000 10 C 3.206311 2.955301 4.401963 10.344684 0.000000 11 C 2.479839 4.452473 5.824868 10.010364 1.553481 12 C 3.578670 2.420384 3.594064 10.433179 1.543458 13 C 4.636232 3.280935 4.147232 11.760791 1.526420 14 C 2.980765 5.377116 6.881307 10.012335 2.539416 15 C 1.295276 4.924651 6.456403 8.845459 2.526165 16 C 5.505435 4.074058 4.245693 12.877479 2.557936 17 C 5.434211 3.598192 4.517511 12.114013 2.540598 18 C 1.375815 6.065104 7.817158 6.845021 4.389915 19 C 6.826950 4.960158 4.705679 14.160294 3.846164 20 C 6.768999 4.565289 4.953387 13.457889 3.829750 21 C 6.083714 2.197316 1.321118 12.484985 3.520796 22 C 2.309369 6.452677 7.902993 7.752184 4.739266 23 C 7.345226 5.140299 5.021193 14.397716 4.310267 24 C 2.448552 6.839153 8.751591 5.378748 5.506121 25 C 6.509857 1.320299 1.352119 12.078692 4.057655 26 C 3.734604 7.966533 9.785637 4.820140 6.773429 27 C 2.820664 6.750718 8.845799 4.820469 5.595320 28 C 4.865380 8.866224 10.773837 3.501932 7.877972 29 C 4.202124 7.787371 9.924692 3.501710 6.886921 30 C 5.056141 8.789493 10.841457 2.586251 7.931264 31 C 6.448597 9.943036 12.020615 1.159574 9.251082 32 H 3.318618 4.916823 5.905593 10.905132 2.132806 33 H 3.018517 2.715310 4.196018 9.465849 2.150647 34 H 3.978302 3.295412 3.911179 11.034950 2.194117 35 H 2.728102 5.317584 7.084682 9.208043 2.809797 36 H 4.013433 5.452042 6.765695 10.960106 2.750839 37 H 3.219108 6.383888 7.831064 10.050983 3.485424 38 H 3.790423 2.022742 4.123670 9.717773 1.926987 39 H 5.191811 3.546971 4.890724 11.395412 2.708296 40 H 7.568831 5.763588 5.187844 15.011320 4.704377 41 H 7.498615 5.172442 5.592287 13.846242 4.699438 42 H 6.387238 3.221637 2.148650 13.042073 3.915853 43 H 3.348734 7.281980 8.627160 7.722344 5.747015 44 H 7.239863 2.096559 2.144287 12.326630 4.891220 45 H 4.094967 8.303464 9.956647 5.620073 7.044599 46 H 2.439095 6.067870 8.220696 5.636901 4.840004 47 H 5.828572 9.780534 11.619288 3.483845 8.844207 48 H 4.828670 7.987572 10.190028 3.483535 7.230806 11 12 13 14 15 11 C 0.000000 12 C 2.538276 0.000000 13 C 2.516120 2.524394 0.000000 14 C 1.526016 3.890852 3.054010 0.000000 15 C 1.500162 2.876504 3.848267 2.482254 0.000000 16 C 3.166279 3.065147 1.390058 3.838596 4.484042 17 C 3.538530 3.649035 1.392207 3.573180 4.871472 18 C 3.660008 4.401069 5.861165 4.259255 2.213813 19 C 4.436981 4.368962 2.443194 4.849795 5.816367 20 C 4.712587 4.803901 2.431752 4.633063 6.126363 21 C 4.793266 2.523243 3.432194 5.994422 5.377004 22 C 3.901931 4.473834 6.137234 4.769722 2.429266 23 C 5.049947 5.066275 2.783863 5.155742 6.497178 24 C 4.919921 5.544816 6.994130 5.289982 3.574091 25 C 5.581894 3.464060 3.998271 6.491640 6.157174 26 C 6.148156 6.641980 8.275858 6.582206 4.716050 27 C 5.193922 5.856773 7.018447 5.293071 4.109247 28 C 7.334852 7.787559 9.377961 7.640692 5.960128 29 C 6.552312 7.127297 8.284420 6.557494 5.490954 30 C 7.512507 8.004013 9.386101 7.633869 6.288033 31 C 8.884213 9.333583 10.683968 8.931741 7.696453 32 H 1.090410 2.802034 2.632180 2.152568 2.108892 33 H 2.846996 1.088497 3.443979 4.169452 2.625630 34 H 2.715794 1.085477 2.893246 4.193736 3.015359 35 H 2.153254 4.161431 3.517025 1.086995 2.720450 36 H 2.163790 4.222168 2.678624 1.088683 3.432373 37 H 2.157602 4.687469 3.994299 1.088448 2.727163 38 H 3.217883 2.428081 2.676729 3.756311 3.736718 39 H 3.718468 3.897176 2.125198 3.561222 4.885828 40 H 5.153878 5.039867 3.415772 5.640480 6.466072 41 H 5.587762 5.716840 3.414000 5.323781 6.974829 42 H 4.944725 2.859080 3.758424 6.230468 5.516977 43 H 4.933375 5.329907 7.130595 5.814582 3.485183 44 H 6.436078 4.443705 4.779871 7.212158 7.011221 45 H 6.334661 6.773212 8.533448 6.910972 4.843341 46 H 4.540149 5.301764 6.187188 4.506283 3.702327 47 H 8.272177 8.666197 10.353237 8.623814 6.853527 48 H 7.012332 7.592181 8.541533 6.864677 6.119756 16 17 18 19 20 16 C 0.000000 17 C 2.366274 0.000000 18 C 6.619033 6.743655 0.000000 19 C 1.380350 2.780327 7.973317 0.000000 20 C 2.749455 1.388173 8.081402 2.420981 0.000000 21 C 3.410950 4.182113 6.837004 4.138417 4.803958 22 C 6.631847 7.218653 1.368581 7.985826 8.492444 23 C 2.357773 2.379777 8.595397 1.383271 1.382083 24 C 7.888215 7.715412 1.466497 9.231527 9.083698 25 C 4.525841 4.135301 7.347748 5.119610 4.765891 26 C 9.090139 9.062555 2.502853 10.451069 10.430070 27 C 8.092450 7.500852 2.474474 9.379743 8.865022 28 C 10.282505 10.052038 3.768516 11.633362 11.429455 29 C 9.408344 8.663603 3.750610 10.677088 10.014767 30 C 10.429849 9.878062 4.258802 11.740746 11.245818 31 C 11.772757 11.092740 5.685459 13.067604 12.448321 32 H 2.762512 3.831067 4.305352 3.980806 4.797320 33 H 4.117830 4.453438 3.631470 5.440120 5.703983 34 H 2.948165 4.200713 4.651656 4.234451 5.202656 35 H 4.557488 3.782318 4.045261 5.572659 4.940357 36 H 3.380823 2.936855 5.318461 4.155770 3.786754 37 H 4.559822 4.568876 4.300745 5.513343 5.517289 38 H 3.949193 2.842183 4.895812 4.994587 4.150749 39 H 3.343331 1.079621 6.517610 3.859906 2.142434 40 H 2.146503 3.859162 8.638091 1.078886 3.402940 41 H 3.828933 2.159408 8.837482 3.391526 1.079593 42 H 3.353577 4.695470 7.066279 4.017775 5.210561 43 H 7.544201 8.250284 2.210310 8.889867 9.512500 44 H 5.393348 4.648210 8.085635 5.858481 5.160366 45 H 9.206115 9.448420 2.733132 10.574064 10.794103 46 H 7.339166 6.553560 2.660360 8.577792 7.902010 47 H 11.206776 11.074431 4.640878 12.568393 12.452191 48 H 9.751117 8.751571 4.615184 10.961420 10.064449 21 22 23 24 25 21 C 0.000000 22 C 6.794586 0.000000 23 C 4.761428 8.801128 0.000000 24 C 7.896992 2.531792 9.738289 0.000000 25 C 2.087192 7.657336 5.202125 8.123192 0.000000 26 C 8.912046 3.017736 11.033346 1.399114 9.211176 27 C 8.142972 3.764975 9.692641 1.398731 8.033570 28 C 9.995620 4.397475 12.129859 2.417564 10.092357 29 C 9.314046 4.943838 10.918873 2.418326 9.025822 30 C 10.182060 5.202124 12.082430 2.792498 10.011542 31 C 11.437431 6.605329 13.347384 4.219174 11.125005 32 H 4.767327 4.221241 4.829636 5.677526 5.908299 33 H 3.238240 3.781105 6.088280 4.662734 3.880067 34 H 2.642304 4.406637 5.187402 5.938124 4.126742 35 H 6.316207 4.846665 5.701293 4.826436 6.494258 36 H 5.972408 5.788615 4.296457 6.344349 6.424828 37 H 6.863800 4.692706 5.909488 5.329463 7.510085 38 H 3.744394 5.590553 5.040063 5.600095 3.221369 39 H 4.667909 7.183009 3.362953 7.319140 4.212919 40 H 4.590195 8.503084 2.156423 9.959864 5.817810 41 H 5.634976 9.354037 2.137044 9.740903 5.273590 42 H 1.077114 6.822613 4.896027 8.239061 3.143602 43 H 7.510559 1.076283 9.768497 2.937854 8.441200 44 H 3.128074 8.504515 5.727130 8.733179 1.077063 45 H 8.999904 2.719124 11.276568 2.156636 9.517217 46 H 7.567303 4.027406 8.792788 2.139492 7.356034 47 H 10.826198 5.055286 13.115513 3.397026 10.980635 48 H 9.688340 5.882221 11.070248 3.398094 9.187891 26 27 28 29 30 26 C 0.000000 27 C 2.409095 0.000000 28 C 1.381126 2.782172 0.000000 29 C 2.782993 1.382010 2.421670 0.000000 30 C 2.404923 2.404244 1.399017 1.397783 0.000000 31 C 3.708784 3.708928 2.447011 2.446681 1.426677 32 H 6.798922 6.118389 8.060084 7.492802 8.367518 33 H 5.702958 5.017600 6.812995 6.248785 7.052804 34 H 6.926364 6.457377 8.164203 7.769382 8.540765 35 H 6.178780 4.575775 7.104297 5.757538 6.927793 36 H 7.654324 6.268994 8.695247 7.498579 8.630900 37 H 6.517426 5.458530 7.590760 6.699225 7.673546 38 H 6.893369 5.306194 7.759665 6.384622 7.541397 39 H 8.694883 6.927016 9.576572 7.997750 9.270380 40 H 11.122666 10.213500 12.353337 11.538137 12.548131 41 H 11.112811 9.389166 12.037408 10.459196 11.743945 42 H 9.189168 8.638975 10.351592 9.865113 10.663634 43 H 2.908084 4.307777 4.241074 5.305480 5.281290 44 H 9.823959 8.504157 10.603827 9.388781 10.407382 45 H 1.080621 3.394007 2.125333 3.863551 3.378814 46 H 3.383140 1.079584 3.861669 2.140834 3.386958 47 H 2.140117 3.862378 1.080218 3.399824 2.152151 48 H 3.863337 2.141622 3.399978 1.080356 2.150882 31 32 33 34 35 31 C 0.000000 32 H 9.764246 0.000000 33 H 8.371116 3.318627 0.000000 34 H 9.910793 2.561180 1.772613 0.000000 35 H 8.163242 3.051395 4.246435 4.686718 0.000000 36 H 9.900106 2.502384 4.719997 4.512773 1.770725 37 H 8.970858 2.478118 4.894917 4.821612 1.768287 38 H 8.714331 4.021780 2.545182 3.482325 3.454637 39 H 10.416932 4.278811 4.487999 4.651799 3.448865 40 H 13.901424 4.516183 6.118423 4.701594 6.455630 41 H 12.881964 5.766361 6.551580 6.204083 5.486738 42 H 11.964967 4.685951 3.630208 2.540512 6.708265 43 H 6.614180 5.154575 4.596360 5.166514 5.904797 44 H 11.433620 6.842564 4.767269 5.174722 7.103010 45 H 4.570258 6.834460 5.858452 6.893826 6.665220 46 H 4.584524 5.546376 4.580566 6.000823 3.685640 47 H 2.667771 8.937531 7.673752 8.976803 8.131882 48 H 2.667351 8.015419 6.768717 8.332169 5.953021 36 37 38 39 40 36 H 0.000000 37 H 1.767678 0.000000 38 H 3.935559 4.792842 0.000000 39 H 3.062276 4.609423 2.380732 0.000000 40 H 4.977126 6.181373 5.966349 4.938713 0.000000 41 H 4.436847 6.201845 4.705442 2.493247 4.286163 42 H 6.206882 6.988940 4.556943 5.337524 4.234208 43 H 6.830282 5.665705 6.565650 8.234462 9.341331 44 H 7.102166 8.264602 3.738221 4.568633 6.585418 45 H 7.989934 6.770231 7.381686 9.192345 11.158623 46 H 5.410895 4.802446 4.451671 5.925618 9.461386 47 H 9.690559 8.521905 8.767125 10.624948 13.251742 48 H 7.718418 7.075193 6.510536 7.982193 11.878148 41 42 43 44 45 41 H 0.000000 42 H 6.127809 0.000000 43 H 10.392916 7.469107 0.000000 44 H 5.467770 4.156336 9.292065 0.000000 45 H 11.550228 9.157779 2.244031 10.207091 0.000000 46 H 8.379031 8.122448 4.776645 7.799266 4.282110 47 H 13.082077 11.137353 4.688562 11.499677 2.448234 48 H 10.402866 10.324378 6.323717 9.442906 4.943874 46 47 48 46 H 0.000000 47 H 4.941885 0.000000 48 H 2.473587 4.291381 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900900 0.0620266 0.0603177 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3735965713 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3337806873 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125083.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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2026. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 3305 2785. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2036. Iteration 1 A^-1*A deviation from orthogonality is 1.75D-15 for 2327 2220. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55927188 A.U. after 3 cycles NFock= 3 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 0.000000673 -0.000003262 -0.000001997 2 9 0.000000387 -0.000003342 -0.000000854 3 9 0.000000057 0.000000018 -0.000000561 4 8 -0.000000255 0.000001395 0.000000620 5 7 -0.000000644 -0.000001663 0.000003143 6 7 0.000000238 0.000000074 -0.000001375 7 7 -0.000000883 -0.000000348 0.000003875 8 7 -0.000001094 -0.000002393 0.000005010 9 7 -0.000000438 0.000004792 0.000000389 10 6 -0.000000071 -0.000000277 0.000000068 11 6 0.000000460 -0.000000672 -0.000001841 12 6 -0.000000148 -0.000001812 0.000001319 13 6 0.000000012 -0.000000239 -0.000000095 14 6 0.000000581 0.000001049 -0.000003072 15 6 0.000000449 -0.000000988 -0.000001758 16 6 0.000000266 -0.000001681 -0.000000653 17 6 -0.000000053 0.000001415 0.000000234 18 6 0.000000364 -0.000000664 -0.000001343 19 6 0.000000278 -0.000001695 -0.000000702 20 6 -0.000000128 0.000001522 -0.000000023 21 6 -0.000000446 -0.000002885 0.000003590 22 6 0.000000491 -0.000002461 -0.000001637 23 6 0.000000145 -0.000000073 -0.000000257 24 6 0.000000148 0.000000479 -0.000001018 25 6 -0.000000929 -0.000000270 0.000005288 26 6 0.000000251 -0.000000198 -0.000001019 27 6 -0.000000014 0.000002335 -0.000000595 28 6 0.000000108 0.000000898 -0.000000713 29 6 -0.000000172 0.000003450 -0.000000217 30 6 -0.000000172 0.000002719 -0.000000269 31 6 -0.000000213 0.000003876 0.000000049 32 1 0.000000654 -0.000001815 -0.000002390 33 1 -0.000000236 -0.000001632 0.000001648 34 1 0.000000059 -0.000003121 0.000000755 35 1 0.000000402 0.000002190 -0.000002581 36 1 0.000000595 0.000001332 -0.000003189 37 1 0.000000902 0.000000717 -0.000004424 38 1 -0.000000504 0.000001443 0.000001886 39 1 -0.000000270 0.000002626 0.000000452 40 1 0.000000426 -0.000002907 -0.000001025 41 1 -0.000000246 0.000002778 0.000000219 42 1 -0.000000374 -0.000004166 0.000003030 43 1 0.000000594 -0.000003417 -0.000001670 44 1 -0.000001377 0.000000447 0.000006195 45 1 0.000000397 -0.000001634 -0.000001321 46 1 -0.000000062 0.000002869 -0.000000543 47 1 0.000000132 0.000000333 -0.000000714 48 1 -0.000000340 0.000004856 0.000000082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006195 RMS 0.000001821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000156 RMS 0.000000032 Search for a local minimum. Step number 53 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 53 DE= 2.41D-11 DEPred=-3.12D-12 R=-7.73D+00 Trust test=-7.73D+00 RLast= 4.23D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00093 0.00199 0.00313 0.00392 0.00628 Eigenvalues --- 0.00829 0.00994 0.01263 0.01423 0.01610 Eigenvalues --- 0.01768 0.01869 0.01934 0.02118 0.02122 Eigenvalues --- 0.02180 0.02188 0.02199 0.02226 0.02231 Eigenvalues --- 0.02236 0.02243 0.02256 0.02268 0.02285 Eigenvalues --- 0.02300 0.02316 0.02320 0.02333 0.02489 Eigenvalues --- 0.02536 0.02542 0.03209 0.03338 0.04008 Eigenvalues --- 0.04756 0.04979 0.05124 0.05245 0.05598 Eigenvalues --- 0.05671 0.05748 0.06030 0.06434 0.06585 Eigenvalues --- 0.07665 0.08228 0.08622 0.09400 0.12669 Eigenvalues --- 0.14667 0.15469 0.15592 0.15982 0.15988 Eigenvalues --- 0.16001 0.16002 0.16003 0.16005 0.16019 Eigenvalues --- 0.16036 0.16054 0.16078 0.16548 0.17166 Eigenvalues --- 0.18030 0.19653 0.20344 0.21899 0.22218 Eigenvalues --- 0.22513 0.22866 0.23140 0.23913 0.24087 Eigenvalues --- 0.24371 0.24623 0.24748 0.24969 0.25074 Eigenvalues --- 0.25269 0.25864 0.26327 0.27098 0.27874 Eigenvalues --- 0.28616 0.29502 0.29866 0.30406 0.31975 Eigenvalues --- 0.33212 0.33692 0.34173 0.34641 0.34968 Eigenvalues --- 0.35017 0.35064 0.35331 0.35441 0.35894 Eigenvalues --- 0.35934 0.35951 0.35985 0.36025 0.36065 Eigenvalues --- 0.36153 0.36318 0.36453 0.36510 0.36910 Eigenvalues --- 0.37603 0.41715 0.42114 0.42570 0.42987 Eigenvalues --- 0.43536 0.44910 0.45468 0.46411 0.46742 Eigenvalues --- 0.47069 0.47397 0.48024 0.48138 0.48346 Eigenvalues --- 0.48610 0.49822 0.50170 0.51932 0.52424 Eigenvalues --- 0.53579 0.53854 0.55905 0.57498 0.61711 Eigenvalues --- 0.65732 0.66581 1.28800 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-2.22949804D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.33060465D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003062 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29424 0.00000 0.00000 0.00000 0.00000 3.29424 R2 3.23197 0.00000 0.00000 -0.00000 -0.00000 3.23197 R3 2.55482 -0.00000 0.00000 0.00000 0.00000 2.55482 R4 2.53272 0.00000 0.00000 0.00000 0.00000 2.53272 R5 2.65782 0.00000 0.00000 0.00000 0.00000 2.65782 R6 1.83609 0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55153 0.00000 0.00000 0.00000 0.00000 2.55153 R8 2.73095 -0.00000 0.00000 0.00000 0.00000 2.73095 R9 2.53005 -0.00000 0.00000 -0.00000 -0.00000 2.53005 R10 2.44772 -0.00000 0.00000 -0.00000 -0.00000 2.44772 R11 2.59991 0.00000 0.00000 0.00000 0.00000 2.59991 R12 2.49500 0.00000 0.00000 -0.00000 -0.00000 2.49500 R13 2.49655 -0.00000 0.00000 -0.00000 -0.00000 2.49655 R14 2.55513 0.00000 0.00000 0.00000 0.00000 2.55514 R15 2.19128 -0.00000 0.00000 -0.00000 -0.00000 2.19128 R16 2.93565 0.00000 0.00000 0.00000 0.00000 2.93565 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88452 -0.00000 0.00000 -0.00000 -0.00000 2.88452 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83490 0.00000 0.00000 -0.00000 -0.00000 2.83490 R21 2.06058 -0.00000 0.00000 -0.00000 -0.00000 2.06058 R22 2.05696 0.00000 0.00000 -0.00000 -0.00000 2.05696 R23 2.05125 -0.00000 0.00000 -0.00000 -0.00000 2.05125 R24 2.62683 -0.00000 0.00000 -0.00000 -0.00000 2.62683 R25 2.63089 -0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 -0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.05731 0.00000 0.00000 -0.00000 -0.00000 2.05731 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 -0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62327 0.00000 0.00000 -0.00000 -0.00000 2.62327 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58624 0.00000 0.00000 -0.00000 -0.00000 2.58624 R33 2.77128 0.00000 0.00000 -0.00000 -0.00000 2.77128 R34 2.61400 -0.00000 0.00000 -0.00000 -0.00000 2.61400 R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R41 2.64322 0.00000 0.00000 -0.00000 -0.00000 2.64322 R42 2.03536 0.00000 0.00000 0.00000 0.00000 2.03536 R43 2.60995 0.00000 0.00000 0.00000 0.00000 2.60995 R44 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R45 2.61162 -0.00000 0.00000 0.00000 0.00000 2.61162 R46 2.04012 -0.00000 0.00000 0.00000 0.00000 2.04012 R47 2.64376 -0.00000 0.00000 -0.00000 -0.00000 2.64376 R48 2.04132 0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64143 -0.00000 0.00000 -0.00000 -0.00000 2.64143 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69603 0.00000 0.00000 0.00000 0.00000 2.69603 A1 1.56030 0.00000 0.00000 -0.00000 -0.00000 1.56030 A2 1.86446 0.00000 0.00000 0.00000 0.00000 1.86446 A3 2.09305 -0.00000 0.00000 -0.00000 -0.00000 2.09305 A4 1.91283 0.00000 0.00000 -0.00000 -0.00000 1.91283 A5 2.26839 0.00000 0.00000 0.00000 0.00000 2.26839 A6 1.95332 0.00000 0.00000 0.00000 0.00000 1.95332 A7 1.79044 -0.00000 0.00000 0.00000 0.00000 1.79044 A8 1.79170 0.00000 0.00000 -0.00000 -0.00000 1.79170 A9 1.87202 0.00000 0.00000 -0.00000 -0.00000 1.87202 A10 1.89700 0.00000 0.00000 -0.00000 -0.00000 1.89700 A11 1.92941 -0.00000 0.00000 -0.00000 -0.00000 1.92941 A12 1.92145 0.00000 0.00000 0.00000 0.00000 1.92145 A13 1.91215 -0.00000 0.00000 0.00000 0.00000 1.91215 A14 1.93090 0.00000 0.00000 -0.00000 -0.00000 1.93090 A15 1.93901 -0.00000 0.00000 -0.00000 -0.00000 1.93901 A16 1.94823 0.00000 0.00000 -0.00000 -0.00000 1.94823 A17 1.85396 -0.00000 0.00000 0.00000 0.00000 1.85396 A18 1.92368 -0.00000 0.00000 0.00000 0.00000 1.92368 A19 1.91271 0.00000 0.00000 -0.00000 -0.00000 1.91271 A20 1.88398 0.00000 0.00000 0.00000 0.00000 1.88398 A21 1.92838 -0.00000 0.00000 -0.00000 -0.00000 1.92838 A22 1.90165 0.00000 0.00000 -0.00000 -0.00000 1.90165 A23 1.88102 0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89118 0.00000 0.00000 0.00000 0.00000 1.89118 A25 1.95426 -0.00000 0.00000 0.00000 0.00000 1.95426 A26 1.90677 -0.00000 0.00000 0.00000 0.00000 1.90677 A27 2.13823 -0.00000 0.00000 0.00000 0.00000 2.13823 A28 2.11114 -0.00000 0.00000 -0.00000 -0.00000 2.11114 A29 2.03381 0.00000 0.00000 -0.00000 -0.00000 2.03381 A30 1.91715 0.00000 0.00000 0.00000 0.00000 1.91715 A31 1.93000 0.00000 0.00000 0.00000 0.00000 1.93000 A32 1.92166 0.00000 0.00000 0.00000 0.00000 1.92166 A33 1.90157 -0.00000 0.00000 0.00000 0.00000 1.90157 A34 1.89802 -0.00000 0.00000 -0.00000 -0.00000 1.89802 A35 1.89490 -0.00000 0.00000 -0.00000 -0.00000 1.89490 A36 1.98687 -0.00000 0.00000 -0.00000 -0.00000 1.98687 A37 2.11705 0.00000 0.00000 0.00000 0.00000 2.11705 A38 2.17925 -0.00000 0.00000 -0.00000 -0.00000 2.17925 A39 2.07531 -0.00000 0.00000 0.00000 0.00000 2.07531 A40 2.04814 -0.00000 0.00000 -0.00000 -0.00000 2.04814 A41 2.15970 0.00000 0.00000 0.00000 0.00000 2.15970 A42 2.12927 -0.00000 0.00000 -0.00000 -0.00000 2.12927 A43 2.06000 0.00000 0.00000 0.00000 0.00000 2.06000 A44 2.09390 0.00000 0.00000 -0.00000 -0.00000 2.09390 A45 2.00005 -0.00000 0.00000 -0.00000 -0.00000 2.00005 A46 2.07569 -0.00000 0.00000 -0.00000 -0.00000 2.07569 A47 2.20744 0.00000 0.00000 0.00000 0.00000 2.20744 A48 2.04397 -0.00000 0.00000 -0.00000 -0.00000 2.04397 A49 2.11345 0.00000 0.00000 -0.00000 -0.00000 2.11345 A50 2.12576 0.00000 0.00000 0.00000 0.00000 2.12576 A51 2.06680 -0.00000 0.00000 0.00000 0.00000 2.06680 A52 2.12230 0.00000 0.00000 0.00000 0.00000 2.12230 A53 2.09408 0.00000 0.00000 -0.00000 -0.00000 2.09408 A54 1.92593 0.00000 0.00000 0.00000 0.00000 1.92593 A55 2.14137 -0.00000 0.00000 -0.00000 -0.00000 2.14137 A56 2.21587 -0.00000 0.00000 -0.00000 -0.00000 2.21587 A57 1.92422 -0.00000 0.00000 0.00000 0.00000 1.92422 A58 2.10744 -0.00000 0.00000 -0.00000 -0.00000 2.10744 A59 2.25153 0.00000 0.00000 0.00000 0.00000 2.25153 A60 2.06725 0.00000 0.00000 0.00000 0.00000 2.06725 A61 2.08313 -0.00000 0.00000 -0.00000 -0.00000 2.08313 A62 2.13281 -0.00000 0.00000 0.00000 0.00000 2.13281 A63 2.12401 0.00000 0.00000 -0.00000 -0.00000 2.12401 A64 2.08449 0.00000 0.00000 0.00000 0.00000 2.08450 A65 2.07468 -0.00000 0.00000 -0.00000 -0.00000 2.07468 A66 2.00367 -0.00000 0.00000 -0.00000 -0.00000 2.00367 A67 2.12316 0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15634 0.00000 0.00000 -0.00000 -0.00000 2.15634 A69 2.10856 -0.00000 0.00000 -0.00000 -0.00000 2.10856 A70 2.09971 0.00000 0.00000 -0.00000 -0.00000 2.09971 A71 2.07490 0.00000 0.00000 0.00000 0.00000 2.07490 A72 2.10904 0.00000 0.00000 0.00000 0.00000 2.10904 A73 2.07365 -0.00000 0.00000 0.00000 0.00000 2.07365 A74 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A75 2.09042 0.00000 0.00000 0.00000 0.00000 2.09042 A76 2.09975 -0.00000 0.00000 -0.00000 -0.00000 2.09974 A77 2.09302 0.00000 0.00000 0.00000 0.00000 2.09302 A78 2.08988 0.00000 0.00000 -0.00000 -0.00000 2.08988 A79 2.10073 -0.00000 0.00000 -0.00000 -0.00000 2.10073 A80 2.09257 -0.00000 0.00000 0.00000 0.00000 2.09257 A81 2.09378 0.00000 0.00000 -0.00000 -0.00000 2.09378 A82 2.09418 0.00000 0.00000 -0.00000 -0.00000 2.09418 A83 2.09522 -0.00000 0.00000 0.00000 0.00000 2.09522 A84 3.14185 0.00000 0.00000 -0.00000 -0.00000 3.14185 A85 3.14202 0.00000 0.00000 -0.00000 -0.00000 3.14202 D1 0.00567 -0.00000 0.00000 0.00000 0.00000 0.00567 D2 -3.13056 -0.00000 0.00000 -0.00000 -0.00000 -3.13056 D3 -0.00498 -0.00000 0.00000 -0.00000 -0.00000 -0.00498 D4 3.13799 0.00000 0.00000 -0.00000 -0.00000 3.13799 D5 -2.88983 -0.00000 0.00000 0.00001 0.00001 -2.88983 D6 -0.81287 0.00000 0.00000 0.00001 0.00001 -0.81286 D7 1.30954 0.00000 0.00000 0.00001 0.00001 1.30954 D8 3.02678 0.00000 0.00000 -0.00000 -0.00000 3.02677 D9 0.01445 0.00000 0.00000 0.00000 0.00000 0.01445 D10 -1.01135 -0.00000 0.00000 -0.00001 -0.00001 -1.01136 D11 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1.26332 -0.00000 0.00000 -0.00000 -0.00000 1.26332 D48 -3.04011 -0.00000 0.00000 -0.00001 -0.00001 -3.04012 D49 0.10113 -0.00000 0.00000 -0.00001 -0.00001 0.10112 D50 1.18366 -0.00000 0.00000 -0.00001 -0.00001 1.18365 D51 -1.95829 -0.00000 0.00000 -0.00001 -0.00001 -1.95830 D52 -0.93784 -0.00000 0.00000 -0.00001 -0.00001 -0.93785 D53 2.20340 -0.00000 0.00000 -0.00001 -0.00001 2.20339 D54 1.12641 0.00000 0.00000 -0.00000 -0.00000 1.12641 D55 -0.97300 0.00000 0.00000 -0.00000 -0.00000 -0.97300 D56 -3.06702 0.00000 0.00000 -0.00000 -0.00000 -3.06702 D57 -1.04245 -0.00000 0.00000 -0.00000 -0.00000 -1.04245 D58 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D59 1.04731 -0.00000 0.00000 -0.00000 -0.00000 1.04730 D60 -3.11341 -0.00000 0.00000 -0.00000 -0.00000 -3.11341 D61 1.07037 -0.00000 0.00000 -0.00000 -0.00000 1.07036 D62 -1.02365 -0.00000 0.00000 -0.00000 -0.00000 -1.02366 D63 1.84469 -0.00000 0.00000 -0.00002 -0.00002 1.84467 D64 -1.29093 -0.00000 0.00000 -0.00002 -0.00002 -1.29095 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3.13586 -0.00000 0.00000 -0.00000 -0.00000 3.13586 D84 -0.00562 0.00000 0.00000 -0.00000 -0.00000 -0.00562 D85 0.00360 0.00000 0.00000 0.00000 0.00000 0.00360 D86 -3.13952 -0.00000 0.00000 0.00000 0.00000 -3.13952 D87 -3.13984 0.00000 0.00000 0.00000 0.00000 -3.13984 D88 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D89 -3.07093 0.00000 0.00000 0.00003 0.00003 -3.07091 D90 0.07036 0.00000 0.00000 0.00002 0.00002 0.07038 D91 0.07258 0.00000 0.00000 0.00002 0.00002 0.07261 D92 -3.06931 0.00000 0.00000 0.00002 0.00002 -3.06929 D93 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D94 -0.00070 0.00000 0.00000 -0.00000 -0.00000 -0.00070 D95 -0.00256 0.00000 0.00000 -0.00000 -0.00000 -0.00256 D96 3.13805 0.00000 0.00000 -0.00000 -0.00000 3.13805 D97 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D98 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D99 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00201 D100 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D101 -3.13963 -0.00000 0.00000 -0.00000 -0.00000 -3.13963 D102 0.00728 -0.00000 0.00000 0.00000 0.00000 0.00728 D103 0.00227 -0.00000 0.00000 0.00000 0.00000 0.00227 D104 -3.13401 0.00000 0.00000 0.00000 0.00000 -3.13401 D105 3.14047 0.00000 0.00000 0.00000 0.00000 3.14047 D106 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D107 -0.00142 0.00000 0.00000 -0.00000 -0.00000 -0.00142 D108 -3.14141 0.00000 0.00000 -0.00000 -0.00000 -3.14141 D109 -0.00169 0.00000 0.00000 -0.00000 -0.00000 -0.00169 D110 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D111 3.13466 -0.00000 0.00000 -0.00000 -0.00000 3.13466 D112 -0.00406 -0.00000 0.00000 -0.00000 -0.00000 -0.00406 D113 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D114 -3.14099 -0.00000 0.00000 -0.00000 -0.00000 -3.14099 D115 3.13998 0.00000 0.00000 0.00000 0.00000 3.13998 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13898 -0.00000 0.00000 -0.00000 -0.00000 3.13897 D120 -0.00120 0.00000 0.00000 -0.00000 -0.00000 -0.00120 D121 0.00059 -0.00000 0.00000 -0.00000 -0.00000 0.00059 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D124 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000127 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-9.538057D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746899 -1.564087 2.599609 2 9 0 -3.557597 -0.955840 1.729726 3 9 0 -6.923182 -0.957252 -1.513013 4 8 0 -0.782839 0.323510 -1.210032 5 7 0 -2.190930 1.985917 0.815907 6 7 0 1.565317 -1.041166 0.233479 7 7 0 -1.983134 2.729363 -0.291874 8 7 0 -3.806876 3.454456 0.811456 9 7 0 8.667557 0.760148 -1.745566 10 6 0 -1.504059 -0.181374 -0.113192 11 6 0 -0.862948 -1.542752 0.272725 12 6 0 -1.381238 0.814038 1.059979 13 6 0 -2.968623 -0.393984 -0.487099 14 6 0 -0.774564 -2.470475 -0.935680 15 6 0 0.493561 -1.360702 0.886913 16 6 0 -3.929622 -0.773415 0.442832 17 6 0 -3.407207 -0.212880 -1.795948 18 6 0 2.658505 -0.932414 1.061719 19 6 0 -5.260528 -0.969421 0.133578 20 6 0 -4.733916 -0.399034 -2.159561 21 6 0 -3.286760 2.421418 1.449942 22 6 0 2.399196 -1.179518 2.382594 23 6 0 -5.637079 -0.774518 -1.183108 24 6 0 3.955966 -0.572924 0.480363 25 6 0 -2.977255 3.597042 -0.246667 26 6 0 5.120948 -0.527774 1.253862 27 6 0 4.037552 -0.266581 -0.881968 28 6 0 6.333102 -0.184589 0.687810 29 6 0 5.245000 0.077222 -1.459740 30 6 0 6.401481 0.120389 -0.675847 31 6 0 7.651572 0.473497 -1.265756 32 1 0 -1.516157 -1.984534 1.025812 33 1 0 -0.338972 1.115969 1.145681 34 1 0 -1.705570 0.376909 1.999121 35 1 0 -0.101738 -2.047441 -1.677237 36 1 0 -1.756305 -2.606956 -1.386001 37 1 0 -0.393761 -3.444109 -0.632785 38 1 0 -1.027186 1.259540 -1.300475 39 1 0 -2.679506 0.075324 -2.539568 40 1 0 -5.971721 -1.259434 0.891267 41 1 0 -5.066843 -0.257668 -3.176761 42 1 0 -3.654139 1.967682 2.355110 43 1 0 3.073919 -1.158307 3.220857 44 1 0 -3.099311 4.356424 -1.000662 45 1 0 5.085774 -0.766914 2.307103 46 1 0 3.138018 -0.301546 -1.477886 47 1 0 7.227706 -0.153368 1.292442 48 1 0 5.299090 0.312944 -2.512678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433435 0.000000 3 F 8.724222 4.673598 0.000000 4 O 4.518460 4.240069 6.279805 0.000000 5 N 4.941150 3.369981 6.039894 2.975021 0.000000 6 N 2.557699 5.337629 8.666712 3.075696 4.859202 7 N 5.852133 4.488487 6.283819 2.841100 1.350211 8 N 7.008575 4.511770 5.880280 4.799379 2.183554 9 N 9.328421 12.824845 15.686768 9.475623 11.223653 10 C 3.786554 2.865861 5.650521 1.406457 2.456047 11 C 2.829567 3.119046 6.344927 2.384935 3.809211 12 C 3.543290 2.884018 6.361674 2.398260 1.445155 13 C 4.970111 2.361542 4.124113 2.411447 2.822510 14 C 3.954068 4.140505 6.358354 2.807434 4.993354 15 C 1.743236 4.157659 7.805799 2.977070 4.290850 16 C 5.210249 1.351953 3.580576 3.719872 3.282704 17 C 6.197037 3.606242 3.605027 2.741955 3.624338 18 C 2.533447 6.251936 9.921622 4.310574 5.665166 19 C 6.521052 2.334063 2.340048 4.850428 4.315325 20 C 7.351624 4.101257 2.350004 4.127309 4.583468 21 C 5.785878 3.399633 5.780838 4.212636 1.338844 22 C 1.710285 5.996636 10.106032 5.029056 5.791696 23 C 7.462408 3.583535 1.340257 4.976950 4.846855 24 C 3.971363 7.626346 11.066938 5.110510 6.666678 25 C 6.971934 4.997165 6.157562 4.057037 2.084010 26 C 4.692258 8.702115 12.365319 6.453694 7.744288 27 C 4.963194 8.061160 11.000588 4.867443 6.837435 28 C 6.063304 9.975286 13.459930 7.382181 8.796967 29 C 6.277350 9.419428 12.212192 6.038035 8.007169 30 C 6.748360 10.301857 13.394357 7.207015 8.918242 31 C 8.171126 11.690225 14.646898 8.435929 10.173278 32 H 2.788375 2.391899 6.061094 3.296030 4.032848 33 H 3.236621 3.872085 7.397210 2.524756 2.072513 34 H 3.184753 2.297563 6.429506 3.339602 2.055353 35 H 4.386938 4.974128 6.909962 2.510694 5.181551 36 H 4.820652 3.959619 5.425336 3.092932 5.111926 37 H 3.909471 4.667205 7.042201 3.831390 5.900315 38 H 5.131364 4.526919 6.302548 0.971617 2.522101 39 H 6.390544 4.478974 4.486515 2.329507 3.892080 40 H 6.939099 2.573553 2.603297 5.817702 4.983208 41 H 8.298962 5.180626 2.589107 4.749577 5.407952 42 H 5.648213 2.991221 5.848441 4.863940 2.123785 43 H 2.442463 6.800107 11.063090 6.058311 6.586999 44 H 7.925133 5.990425 6.566555 4.655564 3.121599 45 H 4.421186 8.664694 12.603355 6.928196 7.921627 46 H 4.892588 7.453061 10.082605 3.979392 6.236318 47 H 6.760154 10.823952 14.448683 8.405869 9.670281 48 H 7.097970 9.901955 12.328693 6.219877 8.365329 6 7 8 9 10 6 N 0.000000 7 N 5.204266 0.000000 8 N 7.028879 2.251474 0.000000 9 N 7.589674 10.928323 13.015726 0.000000 10 C 3.206321 2.955305 4.401954 10.344702 0.000000 11 C 2.479839 4.452477 5.824863 10.010363 1.553481 12 C 3.578697 2.420383 3.594063 10.433229 1.543457 13 C 4.636236 3.280944 4.147217 11.760801 1.526420 14 C 2.980755 5.377121 6.881294 10.012317 2.539416 15 C 1.295276 4.924651 6.456408 8.845459 2.526165 16 C 5.505441 4.074072 4.245686 12.877493 2.557936 17 C 5.434210 3.598196 4.517482 12.114010 2.540597 18 C 1.375815 6.065116 7.817187 6.845021 4.389922 19 C 6.826954 4.960174 4.705668 14.160302 3.846164 20 C 6.768997 4.565295 4.953356 13.457881 3.829750 21 C 6.083742 2.197315 1.321118 12.485062 3.520787 22 C 2.309369 6.452670 7.903007 7.752184 4.739265 23 C 7.345225 5.140311 5.021171 14.397714 4.310267 24 C 2.448551 6.839178 8.751636 5.378748 5.506132 25 C 6.509876 1.320299 1.352119 12.078754 4.057654 26 C 3.734603 7.966568 9.785699 4.820140 6.773443 27 C 2.820665 6.750744 8.845838 4.820469 5.595330 28 C 4.865379 8.866266 10.773908 3.501932 7.877989 29 C 4.202125 7.787405 9.924742 3.501710 6.886934 30 C 5.056141 8.789536 10.841523 2.586251 7.931279 31 C 6.448597 9.943084 12.020688 1.159574 9.251099 32 H 3.318617 4.916827 5.905587 10.905129 2.132806 33 H 3.018552 2.715304 4.196021 9.465911 2.150648 34 H 3.978332 3.295412 3.911180 11.035004 2.194117 35 H 2.728095 5.317587 7.084668 9.208027 2.809795 36 H 4.013426 5.452051 6.765677 10.960090 2.750840 37 H 3.219090 6.383892 7.831053 10.050947 3.485424 38 H 3.790427 2.022743 4.123661 9.717795 1.926988 39 H 5.191807 3.546968 4.890691 11.395405 2.708296 40 H 7.568835 5.763605 5.187840 15.011331 4.704376 41 H 7.498611 5.172445 5.592250 13.846227 4.699437 42 H 6.387270 3.221637 2.148650 13.042158 3.915840 43 H 3.348734 7.281966 8.627174 7.722345 5.747012 44 H 7.239879 2.096559 2.144287 12.326689 4.891221 45 H 4.094966 8.303499 9.956714 5.620073 7.044614 46 H 2.439097 6.067885 8.220717 5.636901 4.840010 47 H 5.828571 9.780581 11.619369 3.483845 8.844224 48 H 4.828670 7.987605 10.190073 3.483535 7.230817 11 12 13 14 15 11 C 0.000000 12 C 2.538277 0.000000 13 C 2.516121 2.524393 0.000000 14 C 1.526016 3.890853 3.054003 0.000000 15 C 1.500162 2.876512 3.848268 2.482253 0.000000 16 C 3.166277 3.065149 1.390058 3.838581 4.484046 17 C 3.538534 3.649032 1.392207 3.573179 4.871471 18 C 3.660008 4.401093 5.861170 4.259249 2.213814 19 C 4.436979 4.368963 2.443194 4.849779 5.816370 20 C 4.712589 4.803898 2.431752 4.633057 6.126363 21 C 4.793261 2.523243 3.432176 5.994409 5.377013 22 C 3.901931 4.473842 6.137237 4.769723 2.429266 23 C 5.049947 5.066274 2.783863 5.155729 6.497180 24 C 4.919920 5.544851 6.994136 5.289971 3.574091 25 C 5.581894 3.464060 3.998272 6.491637 6.157175 26 C 6.148155 6.642023 8.275868 6.582191 4.716050 27 C 5.193922 5.856806 7.018449 5.293061 4.109247 28 C 7.334851 7.787606 9.377971 7.640675 5.960128 29 C 6.552311 7.127336 8.284423 6.557481 5.490954 30 C 7.512506 8.004059 9.386109 7.633852 6.288033 31 C 8.884212 9.333631 10.683977 8.931724 7.696453 32 H 1.090410 2.802031 2.632186 2.152568 2.108892 33 H 2.846998 1.088497 3.443979 4.169458 2.625637 34 H 2.715797 1.085476 2.893245 4.193736 3.015373 35 H 2.153254 4.161435 3.517012 1.086995 2.720452 36 H 2.163790 4.222167 2.678616 1.088683 3.432373 37 H 2.157602 4.687471 3.994296 1.088449 2.727161 38 H 3.217883 2.428079 2.676733 3.756316 3.736711 39 H 3.718473 3.897171 2.125198 3.561229 4.885826 40 H 5.153874 5.039869 3.415771 5.640461 6.466076 41 H 5.587766 5.716836 3.414000 5.323779 6.974828 42 H 4.944717 2.859080 3.758398 6.230449 5.516989 43 H 4.933376 5.329911 7.130598 5.814585 3.485183 44 H 6.436079 4.443705 4.779875 7.212158 7.011220 45 H 6.334660 6.773255 8.533461 6.910957 4.843340 46 H 4.540149 5.301789 6.187185 4.506277 3.702328 47 H 8.272176 8.666247 10.353250 8.623795 6.853526 48 H 7.012331 7.592218 8.541534 6.864665 6.119757 16 17 18 19 20 16 C 0.000000 17 C 2.366274 0.000000 18 C 6.619043 6.743653 0.000000 19 C 1.380350 2.780327 7.973325 0.000000 20 C 2.749455 1.388173 8.081400 2.420981 0.000000 21 C 3.410939 4.182085 6.837037 4.138402 4.803928 22 C 6.631857 7.218651 1.368580 7.985837 8.492444 23 C 2.357773 2.379777 8.595400 1.383271 1.382083 24 C 7.888226 7.715410 1.466497 9.231535 9.083694 25 C 4.525849 4.135291 7.347764 5.119620 4.765884 26 C 9.090155 9.062556 2.502853 10.451083 10.430070 27 C 8.092456 7.500845 2.474474 9.379745 8.865012 28 C 10.282521 10.052039 3.768516 11.633375 11.429453 29 C 9.408351 8.663596 3.750610 10.677090 10.014756 30 C 10.429862 9.878059 4.258802 11.740754 11.245811 31 C 11.772770 11.092737 5.685459 13.067612 12.448313 32 H 2.762515 3.831077 4.305351 3.980811 4.797331 33 H 4.117832 4.453435 3.631499 5.440121 5.703981 34 H 2.948167 4.200710 4.651688 4.234452 5.202653 35 H 4.557470 3.782305 4.045258 5.572638 4.940339 36 H 3.380800 2.936858 5.318456 4.155745 3.786751 37 H 4.559811 4.568878 4.300731 5.513331 5.517288 38 H 3.949198 2.842185 4.895809 4.994593 4.150752 39 H 3.343331 1.079621 6.517604 3.859906 2.142434 40 H 2.146503 3.859162 8.638101 1.078886 3.402940 41 H 3.828933 2.159408 8.837477 3.391526 1.079593 42 H 3.353552 4.695435 7.066321 4.017744 5.210520 43 H 7.544213 8.250282 2.210310 8.889880 9.512501 44 H 5.393361 4.648206 8.085646 5.858496 5.160365 45 H 9.206135 9.448424 2.733131 10.574081 10.794107 46 H 7.339166 6.553548 2.660360 8.577788 7.901995 47 H 11.206796 11.074434 4.640877 12.568409 12.452192 48 H 9.751121 8.751561 4.615184 10.961418 10.064433 21 22 23 24 25 21 C 0.000000 22 C 6.794606 0.000000 23 C 4.761404 8.801135 0.000000 24 C 7.897041 2.531792 9.738290 0.000000 25 C 2.087192 7.657335 5.202127 8.123223 0.000000 26 C 8.912111 3.017737 11.033351 1.399114 9.211220 27 C 8.143014 3.764974 9.692635 1.398731 8.033598 28 C 9.995692 4.397476 12.129864 2.417564 10.092410 29 C 9.314099 4.943838 10.918866 2.418326 9.025861 30 C 10.182127 5.202125 12.082429 2.792498 10.011593 31 C 11.437505 6.605329 13.347382 4.219174 11.125063 32 H 4.767320 4.221243 4.829644 5.677525 5.908300 33 H 3.238244 3.781108 6.088279 4.662778 3.880064 34 H 2.642305 4.406656 5.187401 5.938165 4.126743 35 H 6.316195 4.846668 5.701271 4.826428 6.494253 36 H 5.972388 5.788616 4.296441 6.344340 6.424827 37 H 6.863790 4.692706 5.909480 5.329440 7.510083 38 H 3.744386 5.590536 5.040068 5.600100 3.221365 39 H 4.667880 7.183002 3.362953 7.319132 4.212903 40 H 4.590186 8.503098 2.156423 9.959875 5.817825 41 H 5.634943 9.354035 2.137044 9.740895 5.273578 42 H 1.077114 6.822646 4.895988 8.239118 3.143602 43 H 7.510579 1.076283 9.768504 2.937854 8.441195 44 H 3.128074 8.504508 5.727139 8.733204 1.077064 45 H 8.999973 2.719126 11.276578 2.156636 9.517263 46 H 7.567330 4.027405 8.792776 2.139492 7.356049 47 H 10.826279 5.055287 13.115521 3.397025 10.980695 48 H 9.688387 5.882221 11.070236 3.398094 9.187927 26 27 28 29 30 26 C 0.000000 27 C 2.409095 0.000000 28 C 1.381126 2.782172 0.000000 29 C 2.782992 1.382010 2.421670 0.000000 30 C 2.404924 2.404244 1.399017 1.397783 0.000000 31 C 3.708784 3.708928 2.447011 2.446681 1.426677 32 H 6.798920 6.118388 8.060082 7.492800 8.367516 33 H 5.703009 5.017645 6.813051 6.248837 7.052861 34 H 6.926413 6.457414 8.164255 7.769424 8.540815 35 H 6.178769 4.575767 7.104283 5.757527 6.927779 36 H 7.654311 6.268986 8.695233 7.498569 8.630886 37 H 6.517397 5.458508 7.590727 6.699198 7.673513 38 H 6.893379 5.306200 7.759680 6.384635 7.541413 39 H 8.694878 6.927005 9.576566 7.997739 9.270372 40 H 11.122683 10.213504 12.353354 11.538142 12.548142 41 H 11.112806 9.389151 12.037400 10.459179 11.743932 42 H 9.189244 8.639023 10.351674 9.865172 10.663709 43 H 2.908086 4.307776 4.241076 5.305480 5.281291 44 H 9.823997 8.504180 10.603875 9.388815 10.407427 45 H 1.080621 3.394007 2.125333 3.863551 3.378814 46 H 3.383140 1.079584 3.861669 2.140834 3.386958 47 H 2.140117 3.862378 1.080218 3.399824 2.152151 48 H 3.863337 2.141622 3.399978 1.080356 2.150882 31 32 33 34 35 31 C 0.000000 32 H 9.764244 0.000000 33 H 8.371176 3.318622 0.000000 34 H 9.910845 2.561176 1.772613 0.000000 35 H 8.163226 3.051395 4.246447 4.686721 0.000000 36 H 9.900091 2.502383 4.720002 4.512768 1.770725 37 H 8.970823 2.478120 4.894921 4.821613 1.768287 38 H 8.714351 4.021781 2.545178 3.482323 3.454639 39 H 10.416924 4.278823 4.487995 4.651795 3.448859 40 H 13.901435 4.516184 6.118425 4.701595 6.455607 41 H 12.881949 5.766373 6.551576 6.204079 5.486723 42 H 11.965048 4.685938 3.630216 2.540514 6.708248 43 H 6.614181 5.154577 4.596357 5.166530 5.904801 44 H 11.433673 6.842567 4.767265 5.174722 7.103005 45 H 4.570259 6.834457 5.858500 6.893877 6.665209 46 H 4.584524 5.546376 4.580601 6.000851 3.685635 47 H 2.667771 8.937528 7.673811 8.976860 8.131867 48 H 2.667351 8.015417 6.768766 8.332208 5.953010 36 37 38 39 40 36 H 0.000000 37 H 1.767678 0.000000 38 H 3.935572 4.792844 0.000000 39 H 3.062294 4.609431 2.380731 0.000000 40 H 4.977097 6.181357 5.966355 4.938713 0.000000 41 H 4.436850 6.201848 4.705444 2.493247 4.286163 42 H 6.206851 6.988925 4.556934 5.337491 4.234182 43 H 6.830284 5.665708 6.565629 8.234453 9.341349 44 H 7.102170 8.264603 3.738219 4.568620 6.585438 45 H 7.989920 6.770201 7.381695 9.192342 11.158645 46 H 5.410892 4.802432 4.451673 5.925603 9.461383 47 H 9.690543 8.521869 8.767142 10.624944 13.251762 48 H 7.718408 7.075168 6.510550 7.982179 11.878148 41 42 43 44 45 41 H 0.000000 42 H 6.127766 0.000000 43 H 10.392914 7.469142 0.000000 44 H 5.467763 4.156336 9.292053 0.000000 45 H 11.550227 9.157861 2.244036 10.207131 0.000000 46 H 8.379012 8.122478 4.776644 7.799276 4.282110 47 H 13.082072 11.137445 4.688565 11.499732 2.448234 48 H 10.402845 10.324430 6.323717 9.442938 4.943874 46 47 48 46 H 0.000000 47 H 4.941885 0.000000 48 H 2.473586 4.291381 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900905 0.0620263 0.0603177 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3729298479 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3331139518 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125083.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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 239. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3632 238. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 239. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 1457 486. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55927188 A.U. after 3 cycles NFock= 3 Conv=0.99D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000569 -0.000003301 -0.000002082 2 9 0.000000422 -0.000003306 -0.000000754 3 9 0.000000278 0.000000048 -0.000000429 4 8 -0.000000114 0.000001325 0.000000620 5 7 -0.000000274 -0.000001912 0.000002641 6 7 0.000000454 0.000000252 -0.000001390 7 7 -0.000000740 0.000000157 0.000003817 8 7 -0.000000576 -0.000001906 0.000005086 9 7 -0.000000348 0.000004837 0.000000324 10 6 0.000000256 -0.000000315 -0.000000087 11 6 0.000000374 -0.000000456 -0.000001828 12 6 -0.000000160 -0.000001846 0.000001410 13 6 0.000000124 -0.000000117 -0.000000218 14 6 0.000000641 0.000000905 -0.000003160 15 6 0.000000458 -0.000001112 -0.000001647 16 6 0.000000042 -0.000001851 -0.000000228 17 6 -0.000000330 0.000001391 -0.000000112 18 6 0.000000176 -0.000000688 -0.000001400 19 6 0.000000248 -0.000001665 -0.000000690 20 6 -0.000000108 0.000001466 0.000000158 21 6 -0.000000985 -0.000002692 0.000003910 22 6 0.000000634 -0.000002512 -0.000001661 23 6 -0.000000025 0.000000024 -0.000000750 24 6 0.000000288 0.000000502 -0.000000892 25 6 -0.000001412 -0.000000961 0.000005192 26 6 0.000000206 -0.000000229 -0.000001063 27 6 -0.000000057 0.000002323 -0.000000626 28 6 0.000000020 0.000000875 -0.000000547 29 6 -0.000000226 0.000003412 -0.000000235 30 6 -0.000000044 0.000002767 -0.000000354 31 6 -0.000000388 0.000003838 0.000000178 32 1 0.000000572 -0.000001796 -0.000002334 33 1 -0.000000249 -0.000001609 0.000001666 34 1 -0.000000009 -0.000003248 0.000000820 35 1 0.000000424 0.000002220 -0.000002593 36 1 0.000000599 0.000001349 -0.000003165 37 1 0.000000895 0.000000745 -0.000004410 38 1 -0.000000555 0.000001424 0.000001946 39 1 -0.000000267 0.000002572 0.000000521 40 1 0.000000387 -0.000002893 -0.000000990 41 1 -0.000000217 0.000002756 0.000000284 42 1 -0.000000388 -0.000004234 0.000003171 43 1 0.000000595 -0.000003399 -0.000001716 44 1 -0.000001321 0.000000384 0.000006224 45 1 0.000000401 -0.000001598 -0.000001385 46 1 -0.000000075 0.000002838 -0.000000552 47 1 0.000000143 0.000000371 -0.000000720 48 1 -0.000000340 0.000004865 0.000000048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006224 RMS 0.000001823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000419 RMS 0.000000085 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= -1.82D-11 DEPred=-9.54D-12 R= 1.91D+00 Trust test= 1.91D+00 RLast= 9.26D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00095 0.00249 0.00336 0.00379 0.00634 Eigenvalues --- 0.00822 0.00989 0.01238 0.01428 0.01610 Eigenvalues --- 0.01744 0.01871 0.01945 0.02120 0.02122 Eigenvalues --- 0.02180 0.02186 0.02198 0.02227 0.02231 Eigenvalues --- 0.02240 0.02242 0.02256 0.02269 0.02285 Eigenvalues --- 0.02302 0.02316 0.02320 0.02334 0.02488 Eigenvalues --- 0.02538 0.02573 0.03214 0.03337 0.03995 Eigenvalues --- 0.04716 0.05005 0.05121 0.05233 0.05589 Eigenvalues --- 0.05669 0.05747 0.06025 0.06436 0.06555 Eigenvalues --- 0.07628 0.08210 0.08565 0.09385 0.12608 Eigenvalues --- 0.14481 0.15430 0.15591 0.15983 0.15989 Eigenvalues --- 0.16000 0.16002 0.16003 0.16005 0.16014 Eigenvalues --- 0.16029 0.16049 0.16076 0.16497 0.17187 Eigenvalues --- 0.18003 0.19661 0.20354 0.21892 0.22153 Eigenvalues --- 0.22443 0.22859 0.23076 0.23864 0.24054 Eigenvalues --- 0.24357 0.24636 0.24738 0.24968 0.25075 Eigenvalues --- 0.25287 0.25858 0.26295 0.27031 0.27777 Eigenvalues --- 0.28600 0.29504 0.29873 0.30408 0.31937 Eigenvalues --- 0.33175 0.33655 0.34111 0.34646 0.34962 Eigenvalues --- 0.35009 0.35065 0.35321 0.35428 0.35861 Eigenvalues --- 0.35934 0.35948 0.35984 0.36025 0.36060 Eigenvalues --- 0.36144 0.36304 0.36453 0.36497 0.36898 Eigenvalues --- 0.37649 0.41663 0.42136 0.42489 0.42979 Eigenvalues --- 0.43526 0.44901 0.45409 0.46395 0.46656 Eigenvalues --- 0.47041 0.47416 0.47945 0.48172 0.48342 Eigenvalues --- 0.48555 0.49671 0.50088 0.51910 0.52444 Eigenvalues --- 0.53548 0.53831 0.55859 0.57517 0.61657 Eigenvalues --- 0.65712 0.66571 1.28698 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-1.32131624D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.45050950D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005436 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29424 -0.00000 0.00000 -0.00000 -0.00000 3.29424 R2 3.23197 0.00000 0.00000 0.00000 0.00000 3.23197 R3 2.55482 0.00000 0.00000 -0.00000 -0.00000 2.55482 R4 2.53272 -0.00000 0.00000 -0.00000 -0.00000 2.53272 R5 2.65782 -0.00000 0.00000 -0.00000 -0.00000 2.65782 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55153 0.00000 0.00000 -0.00000 -0.00000 2.55153 R8 2.73095 0.00000 0.00000 -0.00000 -0.00000 2.73095 R9 2.53005 0.00000 0.00000 0.00000 0.00000 2.53005 R10 2.44772 0.00000 0.00000 0.00000 0.00000 2.44772 R11 2.59991 -0.00000 0.00000 -0.00000 -0.00000 2.59991 R12 2.49500 -0.00000 0.00000 0.00000 0.00000 2.49500 R13 2.49655 -0.00000 0.00000 0.00000 0.00000 2.49655 R14 2.55514 -0.00000 0.00000 -0.00000 -0.00000 2.55513 R15 2.19128 0.00000 0.00000 0.00000 0.00000 2.19128 R16 2.93565 -0.00000 0.00000 -0.00000 -0.00000 2.93565 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88452 0.00000 0.00000 0.00000 0.00000 2.88452 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83490 0.00000 0.00000 -0.00000 -0.00000 2.83490 R21 2.06058 0.00000 0.00000 0.00000 0.00000 2.06058 R22 2.05696 0.00000 0.00000 0.00000 0.00000 2.05696 R23 2.05125 0.00000 0.00000 0.00000 0.00000 2.05125 R24 2.62683 0.00000 0.00000 0.00000 0.00000 2.62683 R25 2.63089 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05731 -0.00000 0.00000 0.00000 0.00000 2.05731 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 0.00000 0.00000 -0.00000 -0.00000 2.60848 R30 2.62327 -0.00000 0.00000 0.00000 0.00000 2.62327 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58624 -0.00000 0.00000 0.00000 0.00000 2.58624 R33 2.77128 -0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61400 0.00000 0.00000 0.00000 0.00000 2.61400 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 -0.00000 0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 -0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64394 -0.00000 0.00000 -0.00000 -0.00000 2.64394 R41 2.64322 0.00000 0.00000 -0.00000 -0.00000 2.64322 R42 2.03536 -0.00000 0.00000 -0.00000 -0.00000 2.03536 R43 2.60995 -0.00000 0.00000 -0.00000 -0.00000 2.60995 R44 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R45 2.61162 -0.00000 0.00000 -0.00000 -0.00000 2.61162 R46 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R47 2.64376 0.00000 0.00000 0.00000 0.00000 2.64376 R48 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64143 0.00000 0.00000 0.00000 0.00000 2.64143 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69603 -0.00000 0.00000 -0.00000 -0.00000 2.69603 A1 1.56030 -0.00000 0.00000 0.00000 0.00000 1.56030 A2 1.86446 -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 0.000234 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-4.106669D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746887 -1.564180 2.599583 2 9 0 -3.557579 -0.955792 1.729742 3 9 0 -6.923212 -0.957206 -1.512947 4 8 0 -0.782844 0.323462 -1.210076 5 7 0 -2.190875 1.985910 0.815874 6 7 0 1.565304 -1.041184 0.233470 7 7 0 -1.983102 2.729333 -0.291927 8 7 0 -3.806783 3.454492 0.811462 9 7 0 8.667525 0.760272 -1.745510 10 6 0 -1.504053 -0.181399 -0.113220 11 6 0 -0.862960 -1.542783 0.272702 12 6 0 -1.381197 0.814021 1.059941 13 6 0 -2.968627 -0.393991 -0.487102 14 6 0 -0.774583 -2.470512 -0.935699 15 6 0 0.493550 -1.360747 0.886893 16 6 0 -3.929621 -0.773385 0.442851 17 6 0 -3.407227 -0.212907 -1.795948 18 6 0 2.658490 -0.932447 1.061714 19 6 0 -5.260535 -0.969371 0.133619 20 6 0 -4.733944 -0.399045 -2.159539 21 6 0 -3.286669 2.421450 1.449945 22 6 0 2.399182 -1.179594 2.382581 23 6 0 -5.637101 -0.774489 -1.183065 24 6 0 3.955948 -0.572926 0.480371 25 6 0 -2.977202 3.597037 -0.246697 26 6 0 5.120922 -0.527757 1.253880 27 6 0 4.037537 -0.266569 -0.881957 28 6 0 6.333074 -0.184540 0.687840 29 6 0 5.244983 0.077265 -1.459716 30 6 0 6.401456 0.120450 -0.675814 31 6 0 7.651544 0.473593 -1.265710 32 1 0 -1.516175 -1.984555 1.025789 33 1 0 -0.338924 1.115935 1.145620 34 1 0 -1.705518 0.376905 1.999092 35 1 0 -0.101746 -2.047492 -1.677253 36 1 0 -1.756324 -2.606979 -1.386026 37 1 0 -0.393799 -3.444152 -0.632798 38 1 0 -1.027184 1.259493 -1.300528 39 1 0 -2.679530 0.075267 -2.539585 40 1 0 -5.971722 -1.259355 0.891325 41 1 0 -5.066883 -0.257695 -3.176738 42 1 0 -3.654025 1.967738 2.355135 43 1 0 3.073904 -1.158403 3.220845 44 1 0 -3.099268 4.356409 -1.000700 45 1 0 5.085746 -0.766905 2.307119 46 1 0 3.138008 -0.301550 -1.477881 47 1 0 7.227672 -0.153303 1.292479 48 1 0 5.299076 0.312997 -2.512652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433417 0.000000 3 F 8.724204 4.673598 0.000000 4 O 4.518492 4.240068 6.279806 0.000000 5 N 4.941175 3.369963 6.039896 2.975023 0.000000 6 N 2.557699 5.337607 8.666714 3.075692 4.859154 7 N 5.852173 4.488460 6.283800 2.841098 1.350211 8 N 7.008591 4.511756 5.880313 4.799393 2.183554 9 N 9.328421 12.824798 15.686775 9.475599 11.223535 10 C 3.786570 2.865861 5.650521 1.406457 2.456048 11 C 2.829565 3.119054 6.344927 2.384936 3.809209 12 C 3.543315 2.884010 6.361676 2.398260 1.445155 13 C 4.970112 2.361542 4.124113 2.411448 2.822512 14 C 3.954052 4.140534 6.358376 2.807426 4.993355 15 C 1.743236 4.157647 7.805795 2.977083 4.290839 16 C 5.210237 1.351953 3.580576 3.719872 3.282696 17 C 6.197039 3.606241 3.605027 2.741956 3.624352 18 C 2.533447 6.251905 9.921618 4.310582 5.665121 19 C 6.521034 2.334063 2.340048 4.850428 4.315318 20 C 7.351618 4.101258 2.350004 4.127310 4.583480 21 C 5.785887 3.399625 5.780873 4.212649 1.338844 22 C 1.710285 5.996606 10.106019 5.029081 5.791685 23 C 7.462395 3.583536 1.340257 4.976950 4.846858 24 C 3.971362 7.626310 11.066938 5.110506 6.666607 25 C 6.971966 4.997140 6.157558 4.057044 2.084010 26 C 4.692257 8.702071 12.365311 6.453690 7.744208 27 C 4.963194 8.061128 11.000598 4.867430 6.837355 28 C 6.063304 9.975240 13.459925 7.382170 8.796872 29 C 6.277350 9.419392 12.212204 6.038015 8.007073 30 C 6.748360 10.301814 13.394361 7.206998 8.918141 31 C 8.171126 11.690180 14.646905 8.435907 10.173166 32 H 2.788367 2.391909 6.061078 3.296029 4.032850 33 H 3.236666 3.872079 7.397211 2.524754 2.072514 34 H 3.184759 2.297555 6.429510 3.339602 2.055353 35 H 4.386923 4.974154 6.910001 2.510691 5.181552 36 H 4.820640 3.959665 5.425365 3.092912 5.111930 37 H 3.909443 4.667230 7.042215 3.831386 5.900315 38 H 5.131406 4.526911 6.302541 0.971617 2.522105 39 H 6.390553 4.478974 4.486515 2.329509 3.892100 40 H 6.939076 2.573554 2.603296 5.817702 4.983196 41 H 8.298958 5.180626 2.589107 4.749578 5.407969 42 H 5.648205 2.991228 5.848499 4.863955 2.123785 43 H 2.442464 6.800074 11.063073 6.058340 6.586994 44 H 7.925170 5.990396 6.566540 4.655569 3.121599 45 H 4.421186 8.664647 12.603340 6.928197 7.921554 46 H 4.892588 7.453038 10.082622 3.979377 6.236248 47 H 6.760154 10.823901 14.448675 8.405859 9.670182 48 H 7.097970 9.901923 12.328712 6.219852 8.365231 6 7 8 9 10 6 N 0.000000 7 N 5.204232 0.000000 8 N 7.028833 2.251474 0.000000 9 N 7.589674 10.928219 13.015579 0.000000 10 C 3.206303 2.955299 4.401966 10.344667 0.000000 11 C 2.479840 4.452472 5.824870 10.010364 1.553481 12 C 3.578646 2.420384 3.594064 10.433133 1.543458 13 C 4.636228 3.280931 4.147239 11.760781 1.526420 14 C 2.980773 5.377114 6.881314 10.012351 2.539417 15 C 1.295276 4.924651 6.456398 8.845459 2.526164 16 C 5.505430 4.074048 4.245692 12.877466 2.557936 17 C 5.434211 3.598193 4.517527 12.114011 2.540598 18 C 1.375815 6.065094 7.817136 6.845021 4.389910 19 C 6.826947 4.960148 4.705680 14.160284 3.846164 20 C 6.769000 4.565288 4.953405 13.457891 3.829750 21 C 6.083690 2.197316 1.321118 12.484919 3.520799 22 C 2.309370 6.452683 7.902984 7.752184 4.739268 23 C 7.345225 5.140292 5.021203 14.397714 4.310267 24 C 2.448551 6.839129 8.751555 5.378747 5.506111 25 C 6.509840 1.320299 1.352119 12.078632 4.057655 26 C 3.734604 7.966513 9.785600 4.820140 6.773421 27 C 2.820663 6.750679 8.845752 4.820469 5.595305 28 C 4.865380 8.866194 10.773789 3.501932 7.877961 29 C 4.202124 7.787324 9.924635 3.501710 6.886904 30 C 5.056140 8.789452 10.841400 2.586251 7.931249 31 C 6.448597 9.942989 12.020551 1.159574 9.251065 32 H 3.318619 4.916822 5.905594 10.905134 2.132805 33 H 3.018487 2.715312 4.196017 9.465794 2.150647 34 H 3.978275 3.295412 3.911179 11.034901 2.194118 35 H 2.728108 5.317583 7.084689 9.208057 2.809799 36 H 4.013439 5.452037 6.765705 10.960120 2.750838 37 H 3.219124 6.383886 7.831068 10.051015 3.485424 38 H 3.790417 2.022742 4.123674 9.717748 1.926986 39 H 5.191812 3.546977 4.890744 11.395414 2.708296 40 H 7.568827 5.763576 5.187841 15.011308 4.704377 41 H 7.498618 5.172443 5.592309 13.846250 4.699438 42 H 6.387211 3.221637 2.148650 13.042004 3.915858 43 H 3.348734 7.281990 8.627153 7.722344 5.747018 44 H 7.239849 2.096559 2.144287 12.326572 4.891220 45 H 4.094968 8.303454 9.956618 5.620073 7.044595 46 H 2.439094 6.067826 8.220648 5.636901 4.839987 47 H 5.828572 9.780507 11.619241 3.483845 8.844197 48 H 4.828669 7.987516 10.189965 3.483534 7.230787 11 12 13 14 15 11 C 0.000000 12 C 2.538275 0.000000 13 C 2.516120 2.524394 0.000000 14 C 1.526016 3.890851 3.054015 0.000000 15 C 1.500162 2.876498 3.848266 2.482254 0.000000 16 C 3.166281 3.065146 1.390058 3.838607 4.484039 17 C 3.538528 3.649038 1.392207 3.573181 4.871472 18 C 3.660008 4.401048 5.861161 4.259260 2.213813 19 C 4.436982 4.368961 2.443194 4.849807 5.816364 20 C 4.712585 4.803904 2.431752 4.633066 6.126363 21 C 4.793267 2.523243 3.432202 5.994428 5.376997 22 C 3.901930 4.473829 6.137232 4.769721 2.429265 23 C 5.049946 5.066277 2.783864 5.155750 6.497177 24 C 4.919921 5.544785 6.994124 5.289992 3.574091 25 C 5.581895 3.464060 3.998271 6.491642 6.157172 26 C 6.148157 6.641953 8.275852 6.582214 4.716050 27 C 5.193922 5.856733 7.018439 5.293086 4.109246 28 C 7.334852 7.787526 9.377953 7.640703 5.960128 29 C 6.552312 7.127253 8.284410 6.557510 5.490954 30 C 7.512507 8.003972 9.386092 7.633883 6.288033 31 C 8.884214 9.333539 10.683958 8.931757 7.696453 32 H 1.090410 2.802037 2.632176 2.152569 2.108892 33 H 2.846995 1.088497 3.443979 4.169447 2.625625 34 H 2.715792 1.085477 2.893248 4.193736 3.015347 35 H 2.153254 4.161428 3.517035 1.086995 2.720449 36 H 2.163791 4.222169 2.678630 1.088684 3.432373 37 H 2.157602 4.687468 3.994302 1.088448 2.727164 38 H 3.217883 2.428082 2.676728 3.756308 3.736724 39 H 3.718463 3.897179 2.125198 3.561216 4.885829 40 H 5.153881 5.039865 3.415772 5.640494 6.466069 41 H 5.587759 5.716843 3.414000 5.323782 6.974829 42 H 4.944727 2.859080 3.758436 6.230476 5.516967 43 H 4.933375 5.329905 7.130594 5.814580 3.485183 44 H 6.436078 4.443706 4.779869 7.212159 7.011221 45 H 6.334662 6.773192 8.533444 6.910977 4.843341 46 H 4.540148 5.301722 6.187179 4.506299 3.702326 47 H 8.272178 8.666165 10.353230 8.623823 6.853527 48 H 7.012332 7.592134 8.541522 6.864695 6.119756 16 17 18 19 20 16 C 0.000000 17 C 2.366274 0.000000 18 C 6.619025 6.743656 0.000000 19 C 1.380350 2.780327 7.973310 0.000000 20 C 2.749455 1.388173 8.081403 2.420981 0.000000 21 C 3.410953 4.182128 6.836978 4.138421 4.803975 22 C 6.631840 7.218654 1.368581 7.985817 8.492444 23 C 2.357773 2.379777 8.595395 1.383271 1.382082 24 C 7.888206 7.715413 1.466497 9.231520 9.083699 25 C 4.525834 4.135309 7.347734 5.119603 4.765898 26 C 9.090128 9.062555 2.502853 10.451060 10.430071 27 C 8.092440 7.500852 2.474474 9.379737 8.865024 28 C 10.282493 10.052038 3.768516 11.633352 11.429456 29 C 9.408333 8.663601 3.750610 10.677081 10.014769 30 C 10.429837 9.878061 4.258802 11.740738 11.245819 31 C 11.772744 11.092738 5.685459 13.067595 12.448323 32 H 2.762511 3.831059 4.305352 3.980803 4.797311 33 H 4.117829 4.453440 3.631446 5.440119 5.703985 34 H 2.948166 4.200717 4.651628 4.234453 5.202660 35 H 4.557501 3.782327 4.045265 5.572675 4.940368 36 H 3.380840 2.936851 5.318465 4.155788 3.786756 37 H 4.559831 4.568874 4.300756 5.513353 5.517289 38 H 3.949190 2.842184 4.895813 4.994584 4.150749 39 H 3.343331 1.079621 6.517614 3.859906 2.142434 40 H 2.146503 3.859161 8.638082 1.078886 3.402940 41 H 3.828933 2.159408 8.837485 3.391526 1.079593 42 H 3.353585 4.695488 7.066248 4.017787 5.210582 43 H 7.544193 8.250287 2.210310 8.889857 9.512499 44 H 5.393340 4.648216 8.085625 5.858472 5.160370 45 H 9.206105 9.448421 2.733132 10.574054 10.794104 46 H 7.339157 6.553558 2.660360 8.577788 7.902012 47 H 11.206764 11.074431 4.640878 12.568383 12.452192 48 H 9.751106 8.751568 4.615184 10.961414 10.064452 21 22 23 24 25 21 C 0.000000 22 C 6.794573 0.000000 23 C 4.761439 8.801124 0.000000 24 C 7.896953 2.531792 9.738287 0.000000 25 C 2.087192 7.657337 5.202124 8.123164 0.000000 26 C 8.912006 3.017736 11.033342 1.399114 9.211149 27 C 8.142924 3.764974 9.692640 1.398731 8.033528 28 C 9.995571 4.397475 12.129856 2.417564 10.092320 29 C 9.313990 4.943838 10.918872 2.418325 9.025770 30 C 10.182004 5.202124 12.082428 2.792498 10.011494 31 C 11.437370 6.605329 13.347382 4.219174 11.124950 32 H 4.767330 4.221240 4.829630 5.677527 5.908298 33 H 3.238238 3.781104 6.088280 4.662696 3.880068 34 H 2.642303 4.406621 5.187405 5.938088 4.126742 35 H 6.316213 4.846663 5.701308 4.826444 6.494262 36 H 5.972419 5.788614 4.296468 6.344356 6.424829 37 H 6.863804 4.692704 5.909493 5.329482 7.510086 38 H 3.744398 5.590566 5.040061 5.600087 3.221372 39 H 4.667927 7.183015 3.362953 7.319143 4.212933 40 H 4.590196 8.503072 2.156423 9.959855 5.817800 41 H 5.634996 9.354039 2.137044 9.740908 5.273601 42 H 1.077114 6.822592 4.896045 8.239017 3.143603 43 H 7.510547 1.076283 9.768491 2.937853 8.441205 44 H 3.128074 8.504521 5.727126 8.733155 1.077063 45 H 8.999871 2.719124 11.276564 2.156636 9.517200 46 H 7.567256 4.027406 8.792788 2.139491 7.355990 47 H 10.826150 5.055286 13.115509 3.397026 10.980600 48 H 9.688280 5.882221 11.070248 3.398094 9.187831 26 27 28 29 30 26 C 0.000000 27 C 2.409095 0.000000 28 C 1.381126 2.782172 0.000000 29 C 2.782992 1.382010 2.421670 0.000000 30 C 2.404923 2.404244 1.399017 1.397783 0.000000 31 C 3.708784 3.708928 2.447011 2.446681 1.426677 32 H 6.798923 6.118390 8.060085 7.492803 8.367520 33 H 5.702926 5.017549 6.812955 6.248730 7.052753 34 H 6.926330 6.457336 8.164163 7.769337 8.540721 35 H 6.178786 4.575789 7.104306 5.757553 6.927805 36 H 7.654331 6.269005 8.695256 7.498593 8.630912 37 H 6.517443 5.458557 7.590782 6.699256 7.673573 38 H 6.893365 5.306173 7.759655 6.384597 7.541378 39 H 8.694887 6.927018 9.576576 7.997751 9.270382 40 H 11.122655 10.213493 12.353325 11.538129 12.548121 41 H 11.112816 9.389173 12.037414 10.459203 11.743952 42 H 9.189122 8.638925 10.351537 9.865055 10.663574 43 H 2.908084 4.307777 4.241074 5.305480 5.281290 44 H 9.823937 8.504118 10.603795 9.388732 10.407336 45 H 1.080621 3.394007 2.125333 3.863551 3.378813 46 H 3.383140 1.079584 3.861669 2.140835 3.386959 47 H 2.140117 3.862378 1.080218 3.399824 2.152151 48 H 3.863337 2.141622 3.399978 1.080356 2.150882 31 32 33 34 35 31 C 0.000000 32 H 9.764248 0.000000 33 H 8.371063 3.318631 0.000000 34 H 9.910746 2.561183 1.772614 0.000000 35 H 8.163255 3.051395 4.246426 4.686715 0.000000 36 H 9.900120 2.502386 4.719993 4.512778 1.770725 37 H 8.970888 2.478118 4.894913 4.821610 1.768288 38 H 8.714308 4.021780 2.545182 3.482325 3.454636 39 H 10.416934 4.278802 4.488002 4.651803 3.448868 40 H 13.901413 4.516181 6.118422 4.701595 6.455647 41 H 12.881971 5.766351 6.551582 6.204087 5.486749 42 H 11.964902 4.685955 3.630205 2.540511 6.708272 43 H 6.614180 5.154573 4.596364 5.166500 5.904794 44 H 11.433566 6.842563 4.767270 5.174722 7.103014 45 H 4.570258 6.834460 5.858431 6.893798 6.665223 46 H 4.584525 5.546377 4.580511 6.000782 3.685657 47 H 2.667771 8.937532 7.673716 8.976765 8.131890 48 H 2.667351 8.015421 6.768656 8.332122 5.953039 36 37 38 39 40 36 H 0.000000 37 H 1.767678 0.000000 38 H 3.935551 4.792840 0.000000 39 H 3.062262 4.609415 2.380735 0.000000 40 H 4.977148 6.181385 5.966345 4.938713 0.000000 41 H 4.436844 6.201843 4.705442 2.493247 4.286163 42 H 6.206898 6.988946 4.556948 5.337543 4.234216 43 H 6.830280 5.665701 6.565665 8.234469 9.341317 44 H 7.102165 8.264603 3.738223 4.568646 6.585405 45 H 7.989938 6.770242 7.381688 9.192350 11.158610 46 H 5.410908 4.802476 4.451644 5.925618 9.461380 47 H 9.690568 8.521925 8.767117 10.624953 13.251728 48 H 7.718433 7.075227 6.510504 7.982192 11.878142 41 42 43 44 45 41 H 0.000000 42 H 6.127832 0.000000 43 H 10.392918 7.469085 0.000000 44 H 5.467779 4.156337 9.292074 0.000000 45 H 11.550232 9.157738 2.244031 10.207079 0.000000 46 H 8.379037 8.122401 4.776645 7.799224 4.282110 47 H 13.082082 11.137297 4.688562 11.499647 2.448234 48 H 10.402874 10.324318 6.323717 9.442847 4.943874 46 47 48 46 H 0.000000 47 H 4.941885 0.000000 48 H 2.473587 4.291381 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900895 0.0620268 0.0603178 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3743944659 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3345785837 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125083.chk" B after Tr= -0.000001 0.000002 0.000004 Rot= 1.000000 -0.000002 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1085. Iteration 1 A*A^-1 deviation from orthogonality is 2.91D-15 for 3389 3101. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1085. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 3276 2928. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55927188 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 0.000000731 -0.000003241 -0.000001946 2 9 0.000000405 -0.000003367 -0.000000862 3 9 0.000000038 0.000000018 -0.000000573 4 8 -0.000000238 0.000001341 0.000000600 5 7 -0.000000654 -0.000001670 0.000003173 6 7 0.000000218 0.000000018 -0.000001403 7 7 -0.000000848 -0.000000272 0.000003903 8 7 -0.000001172 -0.000002436 0.000005018 9 7 -0.000000384 0.000004800 0.000000374 10 6 -0.000000094 -0.000000210 0.000000107 11 6 0.000000499 -0.000000795 -0.000001864 12 6 -0.000000131 -0.000001852 0.000001310 13 6 0.000000048 -0.000000249 -0.000000107 14 6 0.000000558 0.000001106 -0.000003071 15 6 0.000000384 -0.000000914 -0.000001758 16 6 0.000000269 -0.000001674 -0.000000662 17 6 -0.000000061 0.000001430 0.000000214 18 6 0.000000415 -0.000000660 -0.000001275 19 6 0.000000253 -0.000001703 -0.000000716 20 6 -0.000000121 0.000001530 -0.000000029 21 6 -0.000000477 -0.000002813 0.000003501 22 6 0.000000450 -0.000002433 -0.000001670 23 6 0.000000175 -0.000000085 -0.000000202 24 6 0.000000115 0.000000454 -0.000001004 25 6 -0.000000886 -0.000000327 0.000005324 26 6 0.000000288 -0.000000181 -0.000000994 27 6 0.000000008 0.000002345 -0.000000648 28 6 0.000000139 0.000000905 -0.000000761 29 6 -0.000000131 0.000003470 -0.000000222 30 6 -0.000000124 0.000002735 -0.000000280 31 6 -0.000000371 0.000003825 0.000000099 32 1 0.000000658 -0.000001832 -0.000002408 33 1 -0.000000222 -0.000001629 0.000001668 34 1 0.000000046 -0.000003083 0.000000740 35 1 0.000000396 0.000002177 -0.000002583 36 1 0.000000592 0.000001332 -0.000003192 37 1 0.000000898 0.000000714 -0.000004423 38 1 -0.000000541 0.000001453 0.000001893 39 1 -0.000000266 0.000002640 0.000000450 40 1 0.000000435 -0.000002913 -0.000001021 41 1 -0.000000243 0.000002783 0.000000209 42 1 -0.000000365 -0.000004157 0.000003028 43 1 0.000000585 -0.000003436 -0.000001665 44 1 -0.000001380 0.000000446 0.000006204 45 1 0.000000399 -0.000001639 -0.000001311 46 1 -0.000000046 0.000002878 -0.000000546 47 1 0.000000106 0.000000322 -0.000000705 48 1 -0.000000354 0.000004847 0.000000085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006204 RMS 0.000001822 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 0.000000055 Search for a local minimum. Step number 55 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 55 DE= 1.23D-11 DEPred=-4.11D-11 R=-2.99D-01 Trust test=-2.99D-01 RLast= 1.44D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00095 0.00196 0.00312 0.00400 0.00624 Eigenvalues --- 0.00832 0.00997 0.01298 0.01439 0.01610 Eigenvalues --- 0.01786 0.01870 0.01943 0.02121 0.02124 Eigenvalues --- 0.02180 0.02189 0.02200 0.02229 0.02231 Eigenvalues --- 0.02239 0.02244 0.02256 0.02269 0.02287 Eigenvalues --- 0.02301 0.02316 0.02320 0.02333 0.02503 Eigenvalues --- 0.02538 0.02583 0.03208 0.03381 0.04020 Eigenvalues --- 0.04774 0.04978 0.05138 0.05274 0.05599 Eigenvalues --- 0.05671 0.05749 0.06020 0.06461 0.06649 Eigenvalues --- 0.07649 0.08191 0.08601 0.09404 0.12654 Eigenvalues --- 0.14739 0.15413 0.15590 0.15982 0.15989 Eigenvalues --- 0.16001 0.16002 0.16003 0.16006 0.16019 Eigenvalues --- 0.16041 0.16058 0.16084 0.16578 0.17197 Eigenvalues --- 0.18043 0.19629 0.20392 0.21838 0.22198 Eigenvalues --- 0.22542 0.22860 0.23125 0.23927 0.24113 Eigenvalues --- 0.24373 0.24593 0.24755 0.24969 0.25074 Eigenvalues --- 0.25268 0.25857 0.26396 0.27144 0.27910 Eigenvalues --- 0.28648 0.29501 0.29879 0.30377 0.32035 Eigenvalues --- 0.33190 0.33694 0.34145 0.34635 0.34966 Eigenvalues --- 0.35008 0.35065 0.35338 0.35433 0.35887 Eigenvalues --- 0.35935 0.35951 0.35987 0.36028 0.36062 Eigenvalues --- 0.36149 0.36325 0.36453 0.36510 0.36931 Eigenvalues --- 0.37616 0.41782 0.42147 0.42548 0.42981 Eigenvalues --- 0.43531 0.44923 0.45452 0.46402 0.46875 Eigenvalues --- 0.47051 0.47402 0.48020 0.48216 0.48327 Eigenvalues --- 0.48572 0.49768 0.50152 0.51995 0.52450 Eigenvalues --- 0.53553 0.53848 0.56036 0.57506 0.61740 Eigenvalues --- 0.65753 0.66463 1.28851 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-7.38197112D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.58146 0.41854 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002697 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29424 0.00000 0.00000 0.00000 0.00000 3.29424 R2 3.23197 -0.00000 -0.00000 -0.00000 -0.00000 3.23197 R3 2.55482 -0.00000 0.00000 0.00000 0.00000 2.55482 R4 2.53272 0.00000 0.00000 -0.00000 0.00000 2.53272 R5 2.65782 0.00000 0.00000 -0.00000 -0.00000 2.65782 R6 1.83609 0.00000 -0.00000 0.00000 0.00000 1.83609 R7 2.55153 0.00000 0.00000 0.00000 0.00000 2.55153 R8 2.73095 0.00000 0.00000 0.00000 0.00000 2.73095 R9 2.53005 -0.00000 -0.00000 0.00000 0.00000 2.53005 R10 2.44772 -0.00000 -0.00000 0.00000 -0.00000 2.44772 R11 2.59991 0.00000 0.00000 0.00000 0.00000 2.59991 R12 2.49500 0.00000 -0.00000 -0.00000 -0.00000 2.49500 R13 2.49655 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3.13805 0.00000 -0.00000 0.00000 -0.00000 3.13805 D97 3.13969 0.00000 0.00000 -0.00000 0.00000 3.13969 D98 -0.00092 0.00000 0.00000 -0.00000 0.00000 -0.00092 D99 -0.00202 0.00000 0.00000 -0.00000 0.00000 -0.00202 D100 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D101 -3.13963 -0.00000 -0.00000 -0.00000 -0.00000 -3.13963 D102 0.00728 -0.00000 0.00000 -0.00000 -0.00000 0.00728 D103 0.00227 -0.00000 -0.00000 -0.00000 -0.00000 0.00227 D104 -3.13401 0.00000 0.00000 -0.00000 0.00000 -3.13401 D105 3.14046 0.00000 0.00000 0.00000 0.00000 3.14047 D106 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D107 -0.00142 0.00000 -0.00000 0.00000 0.00000 -0.00142 D108 -3.14141 -0.00000 -0.00000 0.00000 0.00000 -3.14141 D109 -0.00169 0.00000 0.00000 0.00000 0.00000 -0.00169 D110 -3.14041 0.00000 0.00000 -0.00000 0.00000 -3.14041 D111 3.13466 -0.00000 -0.00000 0.00000 -0.00000 3.13466 D112 -0.00406 -0.00000 -0.00000 0.00000 -0.00000 -0.00406 D113 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 D114 -3.14099 -0.00000 -0.00000 -0.00000 -0.00000 -3.14099 D115 3.13998 0.00000 0.00000 0.00000 0.00000 3.13998 D116 -0.00103 -0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13898 -0.00000 -0.00000 0.00000 -0.00000 3.13898 D120 -0.00120 0.00000 -0.00000 0.00000 0.00000 -0.00120 D121 0.00059 -0.00000 -0.00000 -0.00000 -0.00000 0.00059 D122 3.14076 -0.00000 -0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D124 -0.00142 -0.00000 -0.00000 0.00000 -0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000118 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.248442D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746892 -1.564136 2.599593 2 9 0 -3.557586 -0.955819 1.729733 3 9 0 -6.923199 -0.957226 -1.512977 4 8 0 -0.782842 0.323486 -1.210056 5 7 0 -2.190902 1.985913 0.815892 6 7 0 1.565311 -1.041175 0.233473 7 7 0 -1.983120 2.729347 -0.291900 8 7 0 -3.806828 3.454474 0.811464 9 7 0 8.667543 0.760210 -1.745536 10 6 0 -1.504056 -0.181387 -0.113207 11 6 0 -0.862954 -1.542768 0.272710 12 6 0 -1.381217 0.814028 1.059960 13 6 0 -2.968625 -0.393987 -0.487101 14 6 0 -0.774573 -2.470493 -0.935694 15 6 0 0.493556 -1.360726 0.886901 16 6 0 -3.929621 -0.773401 0.442842 17 6 0 -3.407219 -0.212891 -1.795948 18 6 0 2.658497 -0.932431 1.061715 19 6 0 -5.260532 -0.969396 0.133599 20 6 0 -4.733932 -0.399036 -2.159549 21 6 0 -3.286712 2.421434 1.449947 22 6 0 2.399188 -1.179558 2.382586 23 6 0 -5.637091 -0.774501 -1.183085 24 6 0 3.955957 -0.572926 0.480366 25 6 0 -2.977229 3.597039 -0.246680 26 6 0 5.120932 -0.527754 1.253874 27 6 0 4.037548 -0.266586 -0.881965 28 6 0 6.333086 -0.184553 0.687829 29 6 0 5.244995 0.077232 -1.459730 30 6 0 6.401469 0.120419 -0.675829 31 6 0 7.651559 0.473545 -1.265731 32 1 0 -1.516166 -1.984546 1.025797 33 1 0 -0.338947 1.115950 1.145650 34 1 0 -1.705543 0.376905 1.999106 35 1 0 -0.101741 -2.047465 -1.677249 36 1 0 -1.756314 -2.606966 -1.386018 37 1 0 -0.393780 -3.444130 -0.632797 38 1 0 -1.027187 1.259517 -1.300502 39 1 0 -2.679520 0.075298 -2.539576 40 1 0 -5.971721 -1.259395 0.891297 41 1 0 -5.066866 -0.257676 -3.176748 42 1 0 -3.654078 1.967710 2.355127 43 1 0 3.073910 -1.158357 3.220849 44 1 0 -3.099292 4.356416 -1.000678 45 1 0 5.085755 -0.766889 2.307116 46 1 0 3.138018 -0.301568 -1.477889 47 1 0 7.227685 -0.153315 1.292467 48 1 0 5.299089 0.312950 -2.512669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433423 0.000000 3 F 8.724212 4.673598 0.000000 4 O 4.518476 4.240069 6.279806 0.000000 5 N 4.941161 3.369973 6.039894 2.975022 0.000000 6 N 2.557699 5.337617 8.666714 3.075695 4.859178 7 N 5.852152 4.488474 6.283807 2.841098 1.350211 8 N 7.008581 4.511765 5.880297 4.799387 2.183554 9 N 9.328421 12.824821 15.686774 9.475613 11.223595 10 C 3.786561 2.865861 5.650521 1.406457 2.456048 11 C 2.829566 3.119050 6.344928 2.384935 3.809210 12 C 3.543301 2.884014 6.361675 2.398260 1.445155 13 C 4.970110 2.361542 4.124113 2.411447 2.822511 14 C 3.954061 4.140520 6.358367 2.807429 4.993354 15 C 1.743236 4.157652 7.805797 2.977077 4.290844 16 C 5.210241 1.351953 3.580576 3.719872 3.282700 17 C 6.197038 3.606242 3.605027 2.741956 3.624344 18 C 2.533447 6.251919 9.921620 4.310579 5.665142 19 C 6.521041 2.334063 2.340048 4.850428 4.315321 20 C 7.351621 4.101258 2.350004 4.127310 4.583473 21 C 5.785880 3.399631 5.780856 4.212643 1.338845 22 C 1.710285 5.996619 10.106025 5.029068 5.791689 23 C 7.462401 3.583536 1.340257 4.976950 4.846856 24 C 3.971363 7.626327 11.066939 5.110509 6.666642 25 C 6.971949 4.997153 6.157557 4.057040 2.084010 26 C 4.692257 8.702090 12.365315 6.453690 7.744241 27 C 4.963194 8.061146 11.000596 4.867442 6.837401 28 C 6.063304 9.975260 13.459928 7.382175 8.796914 29 C 6.277350 9.419412 12.212202 6.038030 8.007127 30 C 6.748360 10.301835 13.394361 7.207008 8.918192 31 C 8.171126 11.690202 14.646904 8.435920 10.173222 32 H 2.788371 2.391904 6.061086 3.296030 4.032849 33 H 3.236643 3.872082 7.397210 2.524756 2.072514 34 H 3.184754 2.297559 6.429507 3.339603 2.055353 35 H 4.386931 4.974141 6.909985 2.510692 5.181551 36 H 4.820647 3.959643 5.425353 3.092921 5.111927 37 H 3.909458 4.667217 7.042210 3.831387 5.900315 38 H 5.131385 4.526915 6.302543 0.971617 2.522103 39 H 6.390548 4.478974 4.486515 2.329508 3.892089 40 H 6.939085 2.573554 2.603296 5.817702 4.983202 41 H 8.298960 5.180626 2.589107 4.749577 5.407960 42 H 5.648206 2.991229 5.848473 4.863949 2.123785 43 H 2.442463 6.800088 11.063080 6.058326 6.586995 44 H 7.925151 5.990410 6.566544 4.655566 3.121599 45 H 4.421185 8.664665 12.603345 6.928193 7.921579 46 H 4.892589 7.453053 10.082619 3.979394 6.236296 47 H 6.760153 10.823922 14.448678 8.405862 9.670223 48 H 7.097970 9.901942 12.328708 6.219872 8.365291 6 7 8 9 10 6 N 0.000000 7 N 5.204250 0.000000 8 N 7.028856 2.251474 0.000000 9 N 7.589674 10.928273 13.015653 0.000000 10 C 3.206312 2.955301 4.401961 10.344686 0.000000 11 C 2.479839 4.452474 5.824867 10.010364 1.553481 12 C 3.578671 2.420384 3.594064 10.433181 1.543458 13 C 4.636233 3.280936 4.147229 11.760792 1.526420 14 C 2.980765 5.377117 6.881305 10.012334 2.539416 15 C 1.295276 4.924651 6.456403 8.845459 2.526165 16 C 5.505435 4.074059 4.245690 12.877480 2.557936 17 C 5.434211 3.598191 4.517505 12.114014 2.540598 18 C 1.375815 6.065105 7.817160 6.845021 4.389916 19 C 6.826951 4.960159 4.705675 14.160294 3.846164 20 C 6.769000 4.565289 4.953381 13.457889 3.829750 21 C 6.083716 2.197316 1.321118 12.484990 3.520794 22 C 2.309369 6.452676 7.902993 7.752184 4.739266 23 C 7.345226 5.140299 5.021187 14.397716 4.310267 24 C 2.448552 6.839154 8.751595 5.378748 5.506122 25 C 6.509858 1.320299 1.352119 12.078696 4.057654 26 C 3.734604 7.966535 9.785641 4.820140 6.773430 27 C 2.820664 6.750720 8.845802 4.820469 5.595321 28 C 4.865380 8.866226 10.773841 3.501932 7.877973 29 C 4.202124 7.787373 9.924696 3.501710 6.886922 30 C 5.056141 8.789496 10.841462 2.586251 7.931265 31 C 6.448597 9.943039 12.020620 1.159574 9.251083 32 H 3.318618 4.916824 5.905592 10.905132 2.132806 33 H 3.018519 2.715309 4.196019 9.465853 2.150647 34 H 3.978303 3.295412 3.911179 11.034952 2.194117 35 H 2.728102 5.317584 7.084680 9.208042 2.809797 36 H 4.013433 5.452042 6.765692 10.960106 2.750839 37 H 3.219108 6.383888 7.831062 10.050982 3.485424 38 H 3.790424 2.022742 4.123668 9.717775 1.926987 39 H 5.191811 3.546970 4.890718 11.395413 2.708296 40 H 7.568831 5.763589 5.187841 15.011320 4.704377 41 H 7.498616 5.172441 5.592280 13.846242 4.699438 42 H 6.387240 3.221637 2.148650 13.042079 3.915851 43 H 3.348734 7.281978 8.627161 7.722345 5.747015 44 H 7.239864 2.096559 2.144286 12.326634 4.891220 45 H 4.094967 8.303466 9.956652 5.620072 7.044600 46 H 2.439095 6.067871 8.220698 5.636901 4.840005 47 H 5.828571 9.780536 11.619293 3.483845 8.844208 48 H 4.828670 7.987575 10.190032 3.483535 7.230807 11 12 13 14 15 11 C 0.000000 12 C 2.538276 0.000000 13 C 2.516121 2.524393 0.000000 14 C 1.526016 3.890852 3.054010 0.000000 15 C 1.500162 2.876504 3.848267 2.482254 0.000000 16 C 3.166279 3.065148 1.390058 3.838595 4.484042 17 C 3.538531 3.649035 1.392207 3.573181 4.871472 18 C 3.660008 4.401070 5.861165 4.259255 2.213813 19 C 4.436981 4.368962 2.443194 4.849794 5.816367 20 C 4.712588 4.803900 2.431752 4.633063 6.126363 21 C 4.793265 2.523243 3.432191 5.994420 5.377005 22 C 3.901931 4.473833 6.137234 4.769723 2.429266 23 C 5.049947 5.066275 2.783863 5.155741 6.497179 24 C 4.919921 5.544817 6.994130 5.289982 3.574091 25 C 5.581894 3.464060 3.998271 6.491639 6.157174 26 C 6.148156 6.641982 8.275858 6.582205 4.716050 27 C 5.193922 5.856775 7.018448 5.293071 4.109247 28 C 7.334852 7.787562 9.377961 7.640692 5.960128 29 C 6.552312 7.127299 8.284420 6.557493 5.490954 30 C 7.512507 8.004015 9.386102 7.633868 6.288033 31 C 8.884213 9.333585 10.683969 8.931741 7.696453 32 H 1.090410 2.802034 2.632180 2.152568 2.108892 33 H 2.846996 1.088497 3.443979 4.169453 2.625630 34 H 2.715795 1.085477 2.893246 4.193736 3.015360 35 H 2.153254 4.161431 3.517025 1.086995 2.720450 36 H 2.163790 4.222168 2.678623 1.088683 3.432373 37 H 2.157602 4.687470 3.994299 1.088448 2.727163 38 H 3.217883 2.428081 2.676730 3.756311 3.736718 39 H 3.718468 3.897175 2.125198 3.561223 4.885828 40 H 5.153878 5.039867 3.415772 5.640479 6.466072 41 H 5.587763 5.716839 3.414000 5.323782 6.974829 42 H 4.944724 2.859080 3.758420 6.230465 5.516978 43 H 4.933375 5.329907 7.130595 5.814583 3.485183 44 H 6.436078 4.443706 4.779871 7.212158 7.011221 45 H 6.334661 6.773214 8.533449 6.910972 4.843341 46 H 4.540149 5.301765 6.187188 4.506282 3.702327 47 H 8.272177 8.666199 10.353238 8.623813 6.853526 48 H 7.012332 7.592183 8.541533 6.864676 6.119756 16 17 18 19 20 16 C 0.000000 17 C 2.366274 0.000000 18 C 6.619033 6.743655 0.000000 19 C 1.380350 2.780327 7.973317 0.000000 20 C 2.749455 1.388173 8.081402 2.420981 0.000000 21 C 3.410948 4.182108 6.837006 4.138413 4.803953 22 C 6.631847 7.218652 1.368581 7.985826 8.492444 23 C 2.357773 2.379777 8.595398 1.383271 1.382083 24 C 7.888216 7.715413 1.466497 9.231528 9.083698 25 C 4.525841 4.135298 7.347749 5.119610 4.765888 26 C 9.090140 9.062555 2.502853 10.451070 10.430071 27 C 8.092451 7.500853 2.474474 9.379744 8.865022 28 C 10.282506 10.052039 3.768516 11.633362 11.429455 29 C 9.408344 8.663603 3.750610 10.677089 10.014767 30 C 10.429850 9.878063 4.258802 11.740747 11.245818 31 C 11.772758 11.092740 5.685459 13.067605 12.448321 32 H 2.762513 3.831068 4.305352 3.980807 4.797321 33 H 4.117830 4.453438 3.631471 5.440120 5.703982 34 H 2.948166 4.200713 4.651657 4.234452 5.202656 35 H 4.557487 3.782318 4.045262 5.572659 4.940356 36 H 3.380821 2.936855 5.318461 4.155769 3.786755 37 H 4.559821 4.568877 4.300745 5.513343 5.517290 38 H 3.949193 2.842183 4.895812 4.994588 4.150749 39 H 3.343331 1.079621 6.517610 3.859906 2.142434 40 H 2.146503 3.859162 8.638091 1.078886 3.402940 41 H 3.828933 2.159408 8.837482 3.391526 1.079593 42 H 3.353573 4.695465 7.066282 4.017769 5.210554 43 H 7.544201 8.250284 2.210310 8.889867 9.512500 44 H 5.393349 4.648208 8.085635 5.858482 5.160363 45 H 9.206116 9.448421 2.733132 10.574065 10.794104 46 H 7.339166 6.553560 2.660360 8.577793 7.902010 47 H 11.206777 11.074431 4.640878 12.568394 12.452192 48 H 9.751118 8.751571 4.615184 10.961420 10.064449 21 22 23 24 25 21 C 0.000000 22 C 6.794587 0.000000 23 C 4.761423 8.801128 0.000000 24 C 7.896995 2.531792 9.738290 0.000000 25 C 2.087192 7.657335 5.202123 8.123194 0.000000 26 C 8.912050 3.017736 11.033346 1.399114 9.211178 27 C 8.142975 3.764975 9.692641 1.398731 8.033572 28 C 9.995624 4.397475 12.129860 2.417564 10.092359 29 C 9.314050 4.943838 10.918873 2.418326 9.025825 30 C 10.182065 5.202124 12.082431 2.792498 10.011545 31 C 11.437436 6.605329 13.347385 4.219174 11.125009 32 H 4.767326 4.221242 4.829637 5.677526 5.908299 33 H 3.238241 3.781104 6.088279 4.662736 3.880067 34 H 2.642304 4.406637 5.187402 5.938126 4.126742 35 H 6.316205 4.846666 5.701292 4.826436 6.494258 36 H 5.972405 5.788615 4.296456 6.344348 6.424827 37 H 6.863798 4.692707 5.909488 5.329462 7.510084 38 H 3.744392 5.590552 5.040063 5.600095 3.221369 39 H 4.667905 7.183009 3.362953 7.319140 4.212916 40 H 4.590193 8.503084 2.156423 9.959865 5.817811 41 H 5.634970 9.354037 2.137044 9.740904 5.273586 42 H 1.077114 6.822615 4.896020 8.239065 3.143602 43 H 7.510560 1.076283 9.768497 2.937854 8.441199 44 H 3.128074 8.504514 5.727129 8.733180 1.077063 45 H 8.999908 2.719124 11.276569 2.156636 9.517219 46 H 7.567306 4.027406 8.792788 2.139492 7.356036 47 H 10.826203 5.055286 13.115514 3.397025 10.980638 48 H 9.688344 5.882221 11.070248 3.398094 9.187894 26 27 28 29 30 26 C 0.000000 27 C 2.409095 0.000000 28 C 1.381126 2.782172 0.000000 29 C 2.782992 1.382010 2.421670 0.000000 30 C 2.404923 2.404244 1.399017 1.397783 0.000000 31 C 3.708784 3.708928 2.447011 2.446681 1.426677 32 H 6.798922 6.118389 8.060084 7.492802 8.367518 33 H 5.702961 5.017603 6.812998 6.248788 7.052807 34 H 6.926366 6.457379 8.164205 7.769384 8.540768 35 H 6.178780 4.575775 7.104297 5.757538 6.927793 36 H 7.654324 6.268994 8.695247 7.498579 8.630900 37 H 6.517425 5.458529 7.590759 6.699224 7.673544 38 H 6.893370 5.306195 7.759666 6.384624 7.541399 39 H 8.694883 6.927016 9.576572 7.997750 9.270380 40 H 11.122667 10.213501 12.353338 11.538138 12.548132 41 H 11.112811 9.389167 12.037408 10.459196 11.743945 42 H 9.189173 8.638979 10.351597 9.865118 10.663640 43 H 2.908084 4.307777 4.241075 5.305480 5.281290 44 H 9.823961 8.504159 10.603830 9.388784 10.407385 45 H 1.080621 3.394007 2.125333 3.863551 3.378813 46 H 3.383140 1.079584 3.861669 2.140834 3.386958 47 H 2.140117 3.862378 1.080218 3.399824 2.152151 48 H 3.863337 2.141622 3.399978 1.080356 2.150882 31 32 33 34 35 31 C 0.000000 32 H 9.764246 0.000000 33 H 8.371119 3.318627 0.000000 34 H 9.910795 2.561180 1.772614 0.000000 35 H 8.163241 3.051395 4.246436 4.686718 0.000000 36 H 9.900106 2.502384 4.719997 4.512773 1.770725 37 H 8.970857 2.478118 4.894917 4.821612 1.768287 38 H 8.714333 4.021780 2.545181 3.482324 3.454637 39 H 10.416932 4.278813 4.487998 4.651798 3.448866 40 H 13.901425 4.516183 6.118423 4.701594 6.455629 41 H 12.881964 5.766362 6.551579 6.204082 5.486738 42 H 11.964973 4.685949 3.630210 2.540512 6.708262 43 H 6.614180 5.154575 4.596359 5.166513 5.904798 44 H 11.433623 6.842564 4.767268 5.174722 7.103009 45 H 4.570258 6.834459 5.858454 6.893828 6.665220 46 H 4.584524 5.546376 4.580568 6.000825 3.685640 47 H 2.667771 8.937531 7.673755 8.976806 8.131882 48 H 2.667351 8.015419 6.768719 8.332171 5.953021 36 37 38 39 40 36 H 0.000000 37 H 1.767678 0.000000 38 H 3.935559 4.792842 0.000000 39 H 3.062278 4.609424 2.380732 0.000000 40 H 4.977124 6.181372 5.966349 4.938713 0.000000 41 H 4.436848 6.201847 4.705441 2.493247 4.286163 42 H 6.206878 6.988938 4.556942 5.337519 4.234203 43 H 6.830282 5.665706 6.565648 8.234462 9.341331 44 H 7.102165 8.264602 3.738221 4.568630 6.585419 45 H 7.989934 6.770231 7.381686 9.192345 11.158624 46 H 5.410895 4.802445 4.451672 5.925619 9.461386 47 H 9.690559 8.521904 8.767126 10.624948 13.251742 48 H 7.718417 7.075191 6.510538 7.982193 11.878149 41 42 43 44 45 41 H 0.000000 42 H 6.127802 0.000000 43 H 10.392916 7.469109 0.000000 44 H 5.467767 4.156336 9.292063 0.000000 45 H 11.550228 9.157785 2.244032 10.207093 0.000000 46 H 8.379031 8.122451 4.776645 7.799268 4.282110 47 H 13.082077 11.137359 4.688562 11.499680 2.448234 48 H 10.402866 10.324382 6.323717 9.442909 4.943874 46 47 48 46 H 0.000000 47 H 4.941885 0.000000 48 H 2.473587 4.291381 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900901 0.0620265 0.0603177 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3736367016 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3338208131 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125083.chk" B after Tr= 0.000000 -0.000001 -0.000002 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2762. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3447 796. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2762. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3159 614. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55927188 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 0.000000637 -0.000003275 -0.000002054 2 9 0.000000373 -0.000003316 -0.000000903 3 9 0.000000070 0.000000017 -0.000000533 4 8 -0.000000218 0.000001406 0.000000662 5 7 -0.000000495 -0.000001673 0.000002861 6 7 0.000000244 0.000000133 -0.000001382 7 7 -0.000000925 -0.000000245 0.000004028 8 7 -0.000001025 -0.000002122 0.000005063 9 7 -0.000000397 0.000004820 0.000000367 10 6 -0.000000024 -0.000000259 -0.000000023 11 6 0.000000462 -0.000000613 -0.000001805 12 6 -0.000000179 -0.000001755 0.000001337 13 6 -0.000000036 -0.000000233 -0.000000150 14 6 0.000000591 0.000000997 -0.000003097 15 6 0.000000429 -0.000001046 -0.000001720 16 6 0.000000332 -0.000001722 -0.000000505 17 6 -0.000000095 0.000001396 0.000000215 18 6 0.000000355 -0.000000668 -0.000001345 19 6 0.000000304 -0.000001689 -0.000000622 20 6 -0.000000075 0.000001519 -0.000000001 21 6 -0.000000501 -0.000002950 0.000003708 22 6 0.000000541 -0.000002477 -0.000001650 23 6 0.000000071 -0.000000033 -0.000000463 24 6 0.000000203 0.000000484 -0.000000950 25 6 -0.000000969 -0.000000546 0.000005146 26 6 0.000000240 -0.000000213 -0.000001025 27 6 -0.000000024 0.000002336 -0.000000619 28 6 0.000000065 0.000000879 -0.000000656 29 6 -0.000000181 0.000003446 -0.000000235 30 6 -0.000000119 0.000002733 -0.000000303 31 6 -0.000000287 0.000003854 0.000000097 32 1 0.000000636 -0.000001803 -0.000002388 33 1 -0.000000262 -0.000001629 0.000001662 34 1 0.000000041 -0.000003166 0.000000784 35 1 0.000000414 0.000002201 -0.000002593 36 1 0.000000605 0.000001341 -0.000003177 37 1 0.000000900 0.000000725 -0.000004422 38 1 -0.000000501 0.000001398 0.000001893 39 1 -0.000000289 0.000002599 0.000000483 40 1 0.000000392 -0.000002906 -0.000001003 41 1 -0.000000246 0.000002767 0.000000239 42 1 -0.000000395 -0.000004191 0.000003092 43 1 0.000000602 -0.000003416 -0.000001680 44 1 -0.000001375 0.000000449 0.000006205 45 1 0.000000396 -0.000001625 -0.000001353 46 1 -0.000000076 0.000002865 -0.000000550 47 1 0.000000137 0.000000339 -0.000000714 48 1 -0.000000347 0.000004864 0.000000080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006205 RMS 0.000001820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000099 RMS 0.000000020 Search for a local minimum. Step number 56 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 56 DE= -3.64D-12 DEPred=-2.25D-11 R= 1.62D-01 Trust test= 1.62D-01 RLast= 6.47D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00093 0.00242 0.00319 0.00384 0.00633 Eigenvalues --- 0.00824 0.00992 0.01246 0.01437 0.01610 Eigenvalues --- 0.01758 0.01871 0.01942 0.02120 0.02123 Eigenvalues --- 0.02180 0.02186 0.02199 0.02229 0.02231 Eigenvalues --- 0.02240 0.02243 0.02256 0.02269 0.02286 Eigenvalues --- 0.02302 0.02316 0.02320 0.02334 0.02495 Eigenvalues --- 0.02538 0.02573 0.03226 0.03340 0.03996 Eigenvalues --- 0.04745 0.04988 0.05134 0.05256 0.05594 Eigenvalues --- 0.05670 0.05748 0.06027 0.06445 0.06597 Eigenvalues --- 0.07632 0.08221 0.08598 0.09401 0.12651 Eigenvalues --- 0.14488 0.15452 0.15604 0.15982 0.15988 Eigenvalues --- 0.16000 0.16002 0.16003 0.16005 0.16016 Eigenvalues --- 0.16031 0.16052 0.16079 0.16540 0.17212 Eigenvalues --- 0.17990 0.19656 0.20354 0.21891 0.22168 Eigenvalues --- 0.22448 0.22875 0.23088 0.23877 0.24056 Eigenvalues --- 0.24355 0.24618 0.24743 0.24971 0.25075 Eigenvalues --- 0.25277 0.25864 0.26355 0.27050 0.27795 Eigenvalues --- 0.28616 0.29496 0.29886 0.30430 0.31935 Eigenvalues --- 0.33237 0.33673 0.34148 0.34645 0.34963 Eigenvalues --- 0.35009 0.35069 0.35337 0.35426 0.35858 Eigenvalues --- 0.35934 0.35947 0.35987 0.36026 0.36064 Eigenvalues --- 0.36149 0.36317 0.36451 0.36500 0.36935 Eigenvalues --- 0.37665 0.41729 0.42174 0.42527 0.42985 Eigenvalues --- 0.43536 0.44868 0.45450 0.46404 0.46669 Eigenvalues --- 0.47056 0.47396 0.47947 0.48174 0.48335 Eigenvalues --- 0.48554 0.49758 0.50132 0.51930 0.52417 Eigenvalues --- 0.53559 0.53854 0.55905 0.57519 0.61606 Eigenvalues --- 0.65744 0.66657 1.28750 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-6.19823696D-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= 9.28392687D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003105 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29424 -0.00000 0.00000 -0.00000 -0.00000 3.29424 R2 3.23197 0.00000 0.00000 0.00000 0.00000 3.23197 R3 2.55482 -0.00000 0.00000 -0.00000 -0.00000 2.55482 R4 2.53272 0.00000 0.00000 -0.00000 -0.00000 2.53272 R5 2.65782 -0.00000 0.00000 -0.00000 -0.00000 2.65782 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55153 -0.00000 0.00000 -0.00000 -0.00000 2.55153 R8 2.73095 -0.00000 0.00000 -0.00000 -0.00000 2.73095 R9 2.53005 -0.00000 0.00000 -0.00000 -0.00000 2.53005 R10 2.44772 -0.00000 0.00000 0.00000 0.00000 2.44772 R11 2.59991 0.00000 0.00000 -0.00000 -0.00000 2.59991 R12 2.49500 -0.00000 0.00000 0.00000 0.00000 2.49500 R13 2.49655 0.00000 0.00000 0.00000 0.00000 2.49655 R14 2.55513 0.00000 0.00000 0.00000 0.00000 2.55513 R15 2.19128 0.00000 0.00000 0.00000 0.00000 2.19128 R16 2.93565 0.00000 0.00000 -0.00000 -0.00000 2.93565 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88452 0.00000 0.00000 0.00000 0.00000 2.88452 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83490 -0.00000 0.00000 -0.00000 -0.00000 2.83490 R21 2.06058 -0.00000 0.00000 0.00000 0.00000 2.06058 R22 2.05696 -0.00000 0.00000 -0.00000 -0.00000 2.05696 R23 2.05125 0.00000 0.00000 0.00000 0.00000 2.05125 R24 2.62683 -0.00000 0.00000 -0.00000 -0.00000 2.62683 R25 2.63089 -0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05731 -0.00000 0.00000 -0.00000 -0.00000 2.05731 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 0.00000 0.00000 -0.00000 -0.00000 2.60848 R30 2.62327 0.00000 0.00000 0.00000 0.00000 2.62327 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58624 -0.00000 0.00000 -0.00000 -0.00000 2.58624 R33 2.77128 0.00000 0.00000 -0.00000 -0.00000 2.77128 R34 2.61400 0.00000 0.00000 0.00000 0.00000 2.61400 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64394 -0.00000 0.00000 -0.00000 -0.00000 2.64394 R41 2.64322 0.00000 0.00000 0.00000 0.00000 2.64322 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03536 R43 2.60995 -0.00000 0.00000 0.00000 0.00000 2.60995 R44 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R45 2.61162 -0.00000 0.00000 -0.00000 -0.00000 2.61162 R46 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R47 2.64376 0.00000 0.00000 0.00000 0.00000 2.64376 R48 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64143 0.00000 0.00000 0.00000 0.00000 2.64143 R50 2.04158 -0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69603 -0.00000 0.00000 -0.00000 -0.00000 2.69603 A1 1.56030 0.00000 0.00000 0.00000 0.00000 1.56030 A2 1.86446 0.00000 0.00000 -0.00000 -0.00000 1.86446 A3 2.09305 -0.00000 0.00000 0.00000 0.00000 2.09305 A4 1.91283 0.00000 0.00000 0.00000 0.00000 1.91283 A5 2.26839 -0.00000 0.00000 -0.00000 -0.00000 2.26839 A6 1.95332 0.00000 0.00000 -0.00000 -0.00000 1.95332 A7 1.79044 0.00000 0.00000 0.00000 0.00000 1.79044 A8 1.79170 -0.00000 0.00000 -0.00000 -0.00000 1.79170 A9 1.87202 -0.00000 0.00000 0.00000 0.00000 1.87202 A10 1.89700 -0.00000 0.00000 0.00000 0.00000 1.89700 A11 1.92941 0.00000 0.00000 -0.00000 -0.00000 1.92941 A12 1.92145 0.00000 0.00000 -0.00000 -0.00000 1.92145 A13 1.91215 -0.00000 0.00000 -0.00000 -0.00000 1.91214 A14 1.93090 0.00000 0.00000 0.00000 0.00000 1.93090 A15 1.93901 -0.00000 0.00000 0.00000 0.00000 1.93901 A16 1.94823 0.00000 0.00000 0.00000 0.00000 1.94823 A17 1.85396 0.00000 0.00000 -0.00000 -0.00000 1.85396 A18 1.92368 0.00000 0.00000 -0.00000 -0.00000 1.92368 A19 1.91271 0.00000 0.00000 0.00000 0.00000 1.91271 A20 1.88398 -0.00000 0.00000 0.00000 0.00000 1.88398 A21 1.92838 0.00000 0.00000 0.00000 0.00000 1.92838 A22 1.90165 -0.00000 0.00000 0.00000 0.00000 1.90165 A23 1.88102 0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89118 -0.00000 0.00000 -0.00000 -0.00000 1.89118 A25 1.95426 0.00000 0.00000 -0.00000 -0.00000 1.95426 A26 1.90677 0.00000 0.00000 -0.00000 -0.00000 1.90677 A27 2.13823 -0.00000 0.00000 0.00000 0.00000 2.13823 A28 2.11114 0.00000 0.00000 -0.00000 -0.00000 2.11114 A29 2.03381 0.00000 0.00000 0.00000 0.00000 2.03381 A30 1.91715 0.00000 0.00000 -0.00000 -0.00000 1.91715 A31 1.93000 -0.00000 0.00000 0.00000 0.00000 1.93000 A32 1.92166 0.00000 0.00000 -0.00000 -0.00000 1.92166 A33 1.90157 0.00000 0.00000 0.00000 0.00000 1.90157 A34 1.89802 -0.00000 0.00000 0.00000 0.00000 1.89802 A35 1.89490 0.00000 0.00000 -0.00000 -0.00000 1.89490 A36 1.98687 -0.00000 0.00000 0.00000 0.00000 1.98687 A37 2.11705 -0.00000 0.00000 0.00000 0.00000 2.11705 A38 2.17925 0.00000 0.00000 -0.00000 -0.00000 2.17925 A39 2.07531 0.00000 0.00000 -0.00000 -0.00000 2.07531 A40 2.04814 -0.00000 0.00000 0.00000 0.00000 2.04814 A41 2.15970 0.00000 0.00000 -0.00000 -0.00000 2.15970 A42 2.12927 0.00000 0.00000 0.00000 0.00000 2.12927 A43 2.06000 -0.00000 0.00000 -0.00000 -0.00000 2.06000 A44 2.09390 -0.00000 0.00000 0.00000 0.00000 2.09390 A45 2.00005 -0.00000 0.00000 0.00000 0.00000 2.00005 A46 2.07569 0.00000 0.00000 -0.00000 -0.00000 2.07569 A47 2.20744 -0.00000 0.00000 0.00000 0.00000 2.20744 A48 2.04397 -0.00000 0.00000 0.00000 0.00000 2.04397 A49 2.11345 0.00000 0.00000 0.00000 0.00000 2.11345 A50 2.12576 -0.00000 0.00000 -0.00000 -0.00000 2.12576 A51 2.06680 -0.00000 0.00000 -0.00000 -0.00000 2.06680 A52 2.12230 0.00000 0.00000 0.00000 0.00000 2.12230 A53 2.09408 -0.00000 0.00000 0.00000 0.00000 2.09408 A54 1.92593 -0.00000 0.00000 -0.00000 -0.00000 1.92593 A55 2.14137 0.00000 0.00000 -0.00000 -0.00000 2.14137 A56 2.21587 0.00000 0.00000 0.00000 0.00000 2.21587 A57 1.92422 -0.00000 0.00000 -0.00000 -0.00000 1.92422 A58 2.10744 0.00000 0.00000 0.00000 0.00000 2.10744 A59 2.25153 0.00000 0.00000 -0.00000 -0.00000 2.25153 A60 2.06725 0.00000 0.00000 -0.00000 -0.00000 2.06725 A61 2.08313 0.00000 0.00000 0.00000 0.00000 2.08313 A62 2.13281 -0.00000 0.00000 -0.00000 -0.00000 2.13281 A63 2.12401 -0.00000 0.00000 -0.00000 -0.00000 2.12401 A64 2.08449 0.00000 0.00000 -0.00000 -0.00000 2.08449 A65 2.07468 0.00000 0.00000 0.00000 0.00000 2.07468 A66 2.00367 -0.00000 0.00000 -0.00000 -0.00000 2.00367 A67 2.12316 0.00000 0.00000 -0.00000 -0.00000 2.12316 A68 2.15634 -0.00000 0.00000 0.00000 0.00000 2.15634 A69 2.10856 -0.00000 0.00000 -0.00000 -0.00000 2.10856 A70 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A71 2.07490 0.00000 0.00000 0.00000 0.00000 2.07490 A72 2.10904 -0.00000 0.00000 -0.00000 -0.00000 2.10904 A73 2.07365 0.00000 0.00000 -0.00000 -0.00000 2.07365 A74 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A75 2.09042 0.00000 0.00000 -0.00000 -0.00000 2.09042 A76 2.09975 -0.00000 0.00000 0.00000 0.00000 2.09975 A77 2.09302 -0.00000 0.00000 -0.00000 -0.00000 2.09302 A78 2.08988 -0.00000 0.00000 -0.00000 -0.00000 2.08988 A79 2.10073 -0.00000 0.00000 0.00000 0.00000 2.10073 A80 2.09257 0.00000 0.00000 -0.00000 -0.00000 2.09257 A81 2.09378 0.00000 0.00000 0.00000 0.00000 2.09378 A82 2.09418 -0.00000 0.00000 -0.00000 -0.00000 2.09418 A83 2.09522 0.00000 0.00000 -0.00000 -0.00000 2.09522 A84 3.14185 0.00000 0.00000 0.00000 0.00000 3.14185 A85 3.14202 -0.00000 0.00000 -0.00000 -0.00000 3.14202 D1 0.00567 -0.00000 0.00000 -0.00000 -0.00000 0.00567 D2 -3.13056 -0.00000 0.00000 -0.00000 -0.00000 -3.13056 D3 -0.00498 0.00000 0.00000 0.00000 0.00000 -0.00498 D4 3.13799 -0.00000 0.00000 -0.00000 -0.00000 3.13799 D5 -2.88983 -0.00000 0.00000 -0.00000 -0.00000 -2.88983 D6 -0.81287 -0.00000 0.00000 -0.00000 -0.00000 -0.81287 D7 1.30954 0.00000 0.00000 -0.00000 -0.00000 1.30954 D8 3.02678 0.00000 0.00000 0.00000 0.00000 3.02678 D9 0.01445 0.00000 0.00000 -0.00000 -0.00000 0.01445 D10 -1.01135 0.00000 0.00000 0.00000 0.00000 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0.00227 0.00000 0.00000 0.00000 0.00000 0.00227 D104 -3.13401 0.00000 0.00000 0.00000 0.00000 -3.13401 D105 3.14047 -0.00000 0.00000 -0.00000 -0.00000 3.14046 D106 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D107 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D108 -3.14141 0.00000 0.00000 -0.00000 -0.00000 -3.14141 D109 -0.00169 0.00000 0.00000 -0.00000 -0.00000 -0.00169 D110 -3.14041 -0.00000 0.00000 0.00000 0.00000 -3.14041 D111 3.13466 0.00000 0.00000 -0.00000 -0.00000 3.13466 D112 -0.00406 -0.00000 0.00000 -0.00000 -0.00000 -0.00406 D113 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 D114 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14099 D115 3.13998 -0.00000 0.00000 -0.00000 -0.00000 3.13998 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13898 0.00000 0.00000 -0.00000 -0.00000 3.13897 D120 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D121 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00142 0.00000 0.00000 -0.00000 -0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000205 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-4.783223D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746892 -1.564159 2.599595 2 9 0 -3.557584 -0.955796 1.729741 3 9 0 -6.923203 -0.957221 -1.512962 4 8 0 -0.782841 0.323466 -1.210067 5 7 0 -2.190886 1.985915 0.815873 6 7 0 1.565306 -1.041179 0.233478 7 7 0 -1.983106 2.729339 -0.291926 8 7 0 -3.806802 3.454487 0.811444 9 7 0 8.667525 0.760257 -1.745526 10 6 0 -1.504054 -0.181395 -0.113212 11 6 0 -0.862957 -1.542776 0.272714 12 6 0 -1.381206 0.814028 1.059947 13 6 0 -2.968625 -0.393992 -0.487100 14 6 0 -0.774580 -2.470509 -0.935684 15 6 0 0.493552 -1.360736 0.886905 16 6 0 -3.929621 -0.773390 0.442849 17 6 0 -3.407220 -0.212909 -1.795948 18 6 0 2.658494 -0.932441 1.061719 19 6 0 -5.260533 -0.969381 0.133611 20 6 0 -4.733935 -0.399051 -2.159545 21 6 0 -3.286688 2.421449 1.449933 22 6 0 2.399187 -1.179578 2.382588 23 6 0 -5.637094 -0.774500 -1.183075 24 6 0 3.955952 -0.572927 0.480371 25 6 0 -2.977210 3.597038 -0.246706 26 6 0 5.120935 -0.527799 1.253868 27 6 0 4.037530 -0.266533 -0.881949 28 6 0 6.333086 -0.184586 0.687825 29 6 0 5.244975 0.077298 -1.459713 30 6 0 6.401457 0.120442 -0.675822 31 6 0 7.651544 0.473581 -1.265722 32 1 0 -1.516172 -1.984547 1.025803 33 1 0 -0.338934 1.115945 1.145632 34 1 0 -1.705531 0.376913 1.999097 35 1 0 -0.101744 -2.047489 -1.677240 36 1 0 -1.756320 -2.606979 -1.386009 37 1 0 -0.393792 -3.444147 -0.632780 38 1 0 -1.027183 1.259497 -1.300521 39 1 0 -2.679521 0.075269 -2.539581 40 1 0 -5.971723 -1.259368 0.891314 41 1 0 -5.066870 -0.257702 -3.176745 42 1 0 -3.654051 1.967735 2.355119 43 1 0 3.073910 -1.158381 3.220851 44 1 0 -3.099272 4.356409 -1.000710 45 1 0 5.085767 -0.766978 2.307100 46 1 0 3.137994 -0.301483 -1.477865 47 1 0 7.227692 -0.153382 1.292454 48 1 0 5.299060 0.313058 -2.512643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433425 0.000000 3 F 8.724211 4.673598 0.000000 4 O 4.518488 4.240068 6.279806 0.000000 5 N 4.941177 3.369967 6.039897 2.975022 0.000000 6 N 2.557699 5.337612 8.666712 3.075691 4.859163 7 N 5.852171 4.488467 6.283806 2.841098 1.350211 8 N 7.008596 4.511760 5.880306 4.799389 2.183554 9 N 9.328420 12.824804 15.686766 9.475596 11.223551 10 C 3.786570 2.865861 5.650521 1.406457 2.456048 11 C 2.829566 3.119052 6.344927 2.384936 3.809209 12 C 3.543316 2.884012 6.361676 2.398260 1.445155 13 C 4.970115 2.361542 4.124113 2.411447 2.822512 14 C 3.954054 4.140527 6.358370 2.807428 4.993355 15 C 1.743236 4.157650 7.805796 2.977080 4.290842 16 C 5.210244 1.351952 3.580576 3.719872 3.282698 17 C 6.197042 3.606241 3.605027 2.741956 3.624349 18 C 2.533447 6.251913 9.921619 4.310580 5.665133 19 C 6.521042 2.334063 2.340048 4.850428 4.315320 20 C 7.351622 4.101258 2.350004 4.127310 4.583478 21 C 5.785893 3.399627 5.780865 4.212645 1.338844 22 C 1.710285 5.996616 10.106024 5.029077 5.791694 23 C 7.462401 3.583536 1.340257 4.976950 4.846858 24 C 3.971362 7.626318 11.066936 5.110504 6.666622 25 C 6.971966 4.997147 6.157561 4.057042 2.084010 26 C 4.692258 8.702088 12.365315 6.453697 7.744245 27 C 4.963193 8.061127 11.000587 4.867416 6.837346 28 C 6.063304 9.975255 13.459927 7.382176 8.796907 29 C 6.277349 9.419392 12.212192 6.038004 8.007068 30 C 6.748359 10.301822 13.394355 7.206995 8.918156 31 C 8.171125 11.690187 14.646897 8.435905 10.173182 32 H 2.788370 2.391907 6.061082 3.296030 4.032850 33 H 3.236663 3.872080 7.397212 2.524755 2.072514 34 H 3.184766 2.297556 6.429508 3.339603 2.055353 35 H 4.386925 4.974148 6.909991 2.510692 5.181552 36 H 4.820641 3.959654 5.425357 3.092916 5.111928 37 H 3.909445 4.667223 7.042210 3.831387 5.900315 38 H 5.131401 4.526913 6.302541 0.971617 2.522104 39 H 6.390553 4.478974 4.486515 2.329508 3.892096 40 H 6.939085 2.573554 2.603296 5.817702 4.983199 41 H 8.298961 5.180626 2.589107 4.749577 5.407966 42 H 5.648216 2.991226 5.848485 4.863951 2.123785 43 H 2.442464 6.800086 11.063080 6.058336 6.587002 44 H 7.925169 5.990404 6.566546 4.655568 3.121599 45 H 4.421186 8.664670 12.603350 6.928210 7.921607 46 H 4.892586 7.453028 10.082605 3.979349 6.236215 47 H 6.760154 10.823921 14.448680 8.405869 9.670229 48 H 7.097969 9.901917 12.328694 6.219834 8.365211 6 7 8 9 10 6 N 0.000000 7 N 5.204237 0.000000 8 N 7.028841 2.251474 0.000000 9 N 7.589673 10.928228 13.015599 0.000000 10 C 3.206305 2.955300 4.401963 10.344669 0.000000 11 C 2.479839 4.452473 5.824868 10.010362 1.553481 12 C 3.578656 2.420384 3.594063 10.433147 1.543458 13 C 4.636229 3.280935 4.147234 11.760779 1.526420 14 C 2.980769 5.377116 6.881309 10.012344 2.539416 15 C 1.295276 4.924651 6.456401 8.845458 2.526165 16 C 5.505431 4.074055 4.245691 12.877467 2.557936 17 C 5.434208 3.598194 4.517516 12.114003 2.540598 18 C 1.375815 6.065100 7.817149 6.845021 4.389913 19 C 6.826947 4.960155 4.705677 14.160283 3.846164 20 C 6.768997 4.565291 4.953394 13.457880 3.829750 21 C 6.083701 2.197316 1.321118 12.484940 3.520796 22 C 2.309370 6.452685 7.902997 7.752183 4.739270 23 C 7.345224 5.140298 5.021196 14.397707 4.310267 24 C 2.448551 6.839138 8.751572 5.378747 5.506115 25 C 6.509845 1.320299 1.352119 12.078644 4.057655 26 C 3.734602 7.966544 9.785644 4.820140 6.773432 27 C 2.820664 6.750662 8.845741 4.820468 5.595298 28 C 4.865378 8.866223 10.773832 3.501932 7.877971 29 C 4.202124 7.787310 9.924627 3.501710 6.886899 30 C 5.056140 8.789461 10.841420 2.586251 7.931251 31 C 6.448596 9.942998 12.020571 1.159574 9.251067 32 H 3.318619 4.916823 5.905593 10.905132 2.132805 33 H 3.018500 2.715310 4.196018 9.465813 2.150647 34 H 3.978288 3.295412 3.911179 11.034920 2.194117 35 H 2.728105 5.317584 7.084684 9.208049 2.809798 36 H 4.013436 5.452040 6.765697 10.960113 2.750838 37 H 3.219118 6.383888 7.831064 10.051004 3.485424 38 H 3.790417 2.022742 4.123670 9.717749 1.926986 39 H 5.191808 3.546976 4.890731 11.395402 2.708296 40 H 7.568828 5.763584 5.187840 15.011308 4.704377 41 H 7.498614 5.172445 5.592296 13.846235 4.699438 42 H 6.387223 3.221637 2.148650 13.042030 3.915853 43 H 3.348734 7.281990 8.627166 7.722344 5.747020 44 H 7.239853 2.096559 2.144287 12.326580 4.891221 45 H 4.094965 8.303501 9.956683 5.620073 7.044612 46 H 2.439096 6.067783 8.220610 5.636901 4.839969 47 H 5.828570 9.780549 11.619301 3.483845 8.844211 48 H 4.828670 7.987486 10.189939 3.483534 7.230775 11 12 13 14 15 11 C 0.000000 12 C 2.538276 0.000000 13 C 2.516120 2.524394 0.000000 14 C 1.526016 3.890851 3.054012 0.000000 15 C 1.500162 2.876502 3.848266 2.482254 0.000000 16 C 3.166280 3.065147 1.390058 3.838600 4.484041 17 C 3.538529 3.649037 1.392207 3.573179 4.871471 18 C 3.660007 4.401060 5.861163 4.259256 2.213813 19 C 4.436981 4.368962 2.443194 4.849800 5.816365 20 C 4.712585 4.803903 2.431752 4.633063 6.126362 21 C 4.793266 2.523243 3.432196 5.994423 5.377001 22 C 3.901931 4.473837 6.137236 4.769720 2.429266 23 C 5.049946 5.066276 2.783864 5.155744 6.497177 24 C 4.919920 5.544800 6.994125 5.289986 3.574091 25 C 5.581895 3.464060 3.998272 6.491640 6.157173 26 C 6.148155 6.641983 8.275860 6.582200 4.716049 27 C 5.193922 5.856729 7.018430 5.293090 4.109246 28 C 7.334851 7.787555 9.377960 7.640689 5.960127 29 C 6.552311 7.127253 8.284402 6.557512 5.490954 30 C 7.512505 8.003987 9.386091 7.633876 6.288032 31 C 8.884212 9.333553 10.683957 8.931750 7.696452 32 H 1.090410 2.802036 2.632178 2.152568 2.108892 33 H 2.846996 1.088497 3.443980 4.169450 2.625628 34 H 2.715794 1.085477 2.893247 4.193736 3.015355 35 H 2.153254 4.161430 3.517029 1.086995 2.720449 36 H 2.163791 4.222168 2.678626 1.088683 3.432373 37 H 2.157602 4.687469 3.994300 1.088448 2.727164 38 H 3.217883 2.428082 2.676728 3.756309 3.736721 39 H 3.718465 3.897178 2.125198 3.561218 4.885828 40 H 5.153879 5.039866 3.415772 5.640486 6.466071 41 H 5.587760 5.716842 3.414000 5.323779 6.974828 42 H 4.944725 2.859079 3.758426 6.230469 5.516973 43 H 4.933375 5.329912 7.130598 5.814579 3.485183 44 H 6.436078 4.443706 4.779871 7.212159 7.011221 45 H 6.334659 6.773235 8.533458 6.910957 4.843340 46 H 4.540148 5.301700 6.187161 4.506314 3.702327 47 H 8.272176 8.666203 10.353240 8.623806 6.853526 48 H 7.012332 7.592122 8.541508 6.864703 6.119756 16 17 18 19 20 16 C 0.000000 17 C 2.366274 0.000000 18 C 6.619030 6.743654 0.000000 19 C 1.380350 2.780327 7.973314 0.000000 20 C 2.749455 1.388173 8.081402 2.420981 0.000000 21 C 3.410949 4.182118 6.836994 4.138417 4.803964 22 C 6.631847 7.218655 1.368581 7.985824 8.492445 23 C 2.357773 2.379777 8.595396 1.383271 1.382083 24 C 7.888210 7.715409 1.466497 9.231523 9.083695 25 C 4.525838 4.135306 7.347742 5.119608 4.765896 26 C 9.090139 9.062559 2.502853 10.451069 10.430073 27 C 8.092434 7.500839 2.474474 9.379730 8.865011 28 C 10.282502 10.052039 3.768516 11.633360 11.429456 29 C 9.408327 8.663588 3.750610 10.677074 10.014755 30 C 10.429839 9.878055 4.258801 11.740738 11.245811 31 C 11.772746 11.092731 5.685458 13.067594 12.448313 32 H 2.762512 3.831063 4.305352 3.980804 4.797315 33 H 4.117830 4.453439 3.631460 5.440120 5.703984 34 H 2.948166 4.200715 4.651645 4.234452 5.202658 35 H 4.557494 3.782321 4.045261 5.572666 4.940361 36 H 3.380830 2.936851 5.318462 4.155777 3.786753 37 H 4.559825 4.568874 4.300749 5.513346 5.517287 38 H 3.949191 2.842183 4.895813 4.994585 4.150749 39 H 3.343331 1.079621 6.517611 3.859906 2.142434 40 H 2.146503 3.859162 8.638087 1.078887 3.402940 41 H 3.828933 2.159408 8.837482 3.391526 1.079593 42 H 3.353577 4.695475 7.066267 4.017776 5.210567 43 H 7.544201 8.250287 2.210310 8.889866 9.512502 44 H 5.393346 4.648215 8.085630 5.858479 5.160370 45 H 9.206122 9.448430 2.733131 10.574069 10.794111 46 H 7.339143 6.553537 2.660360 8.577773 7.901992 47 H 11.206778 11.074436 4.640878 12.568394 12.452196 48 H 9.751095 8.751549 4.615184 10.961401 10.064431 21 22 23 24 25 21 C 0.000000 22 C 6.794588 0.000000 23 C 4.761431 8.801128 0.000000 24 C 7.896972 2.531792 9.738286 0.000000 25 C 2.087192 7.657342 5.202126 8.123175 0.000000 26 C 8.912050 3.017737 11.033347 1.399114 9.211186 27 C 8.142917 3.764973 9.692630 1.398731 8.033511 28 C 9.995613 4.397476 12.129859 2.417563 10.092355 29 C 9.313988 4.943837 10.918861 2.418325 9.025756 30 C 10.182025 5.202124 12.082423 2.792497 10.011506 31 C 11.437391 6.605328 13.347376 4.219173 11.124962 32 H 4.767328 4.221241 4.829633 5.677527 5.908299 33 H 3.238239 3.781111 6.088280 4.662714 3.880067 34 H 2.642303 4.406636 5.187404 5.938107 4.126742 35 H 6.316209 4.846662 5.701299 4.826439 6.494260 36 H 5.972411 5.788613 4.296460 6.344352 6.424828 37 H 6.863800 4.692702 5.909489 5.329473 7.510085 38 H 3.744395 5.590563 5.040061 5.600088 3.221370 39 H 4.667916 7.183013 3.362953 7.319137 4.212927 40 H 4.590194 8.503081 2.156423 9.959859 5.817807 41 H 5.634984 9.354039 2.137044 9.740902 5.273597 42 H 1.077114 6.822612 4.896032 8.239040 3.143603 43 H 7.510563 1.076283 9.768497 2.937853 8.441209 44 H 3.128074 8.504523 5.727131 8.733163 1.077063 45 H 8.999934 2.719126 11.276574 2.156636 9.517255 46 H 7.567225 4.027404 8.792771 2.139492 7.355945 47 H 10.826207 5.055288 13.115516 3.397025 10.980650 48 H 9.688261 5.882220 11.070231 3.398094 9.187798 26 27 28 29 30 26 C 0.000000 27 C 2.409096 0.000000 28 C 1.381126 2.782172 0.000000 29 C 2.782993 1.382010 2.421670 0.000000 30 C 2.404923 2.404244 1.399017 1.397783 0.000000 31 C 3.708784 3.708928 2.447011 2.446681 1.426677 32 H 6.798921 6.118391 8.060084 7.492804 8.367519 33 H 5.702963 5.017547 6.812989 6.248732 7.052772 34 H 6.926364 6.457337 8.164195 7.769342 8.540740 35 H 6.178772 4.575793 7.104293 5.757555 6.927798 36 H 7.654318 6.269009 8.695244 7.498594 8.630906 37 H 6.517419 5.458565 7.590759 6.699260 7.673563 38 H 6.893380 5.306156 7.759668 6.384583 7.541379 39 H 8.694888 6.927002 9.576574 7.997735 9.270373 40 H 11.122666 10.213488 12.353335 11.538124 12.548122 41 H 11.112815 9.389157 12.037410 10.459186 11.743941 42 H 9.189169 8.638923 10.351583 9.865058 10.663599 43 H 2.908086 4.307775 4.241076 5.305478 5.281289 44 H 9.823971 8.504096 10.603828 9.388713 10.407345 45 H 1.080621 3.394007 2.125333 3.863552 3.378814 46 H 3.383140 1.079584 3.861669 2.140835 3.386959 47 H 2.140117 3.862378 1.080218 3.399824 2.152151 48 H 3.863337 2.141622 3.399978 1.080356 2.150882 31 32 33 34 35 31 C 0.000000 32 H 9.764246 0.000000 33 H 8.371082 3.318629 0.000000 34 H 9.910764 2.561181 1.772614 0.000000 35 H 8.163248 3.051395 4.246431 4.686717 0.000000 36 H 9.900113 2.502385 4.719995 4.512775 1.770725 37 H 8.970878 2.478118 4.894915 4.821611 1.768288 38 H 8.714309 4.021780 2.545183 3.482325 3.454637 39 H 10.416923 4.278807 4.488001 4.651801 3.448865 40 H 13.901414 4.516182 6.118422 4.701594 6.455638 41 H 12.881958 5.766356 6.551581 6.204085 5.486741 42 H 11.964927 4.685951 3.630208 2.540511 6.708266 43 H 6.614180 5.154575 4.596368 5.166514 5.904793 44 H 11.433575 6.842564 4.767269 5.174722 7.103012 45 H 4.570259 6.834456 5.858480 6.893844 6.665204 46 H 4.584525 5.546379 4.580487 6.000768 3.685673 47 H 2.667770 8.937529 7.673759 8.976805 8.131873 48 H 2.667351 8.015422 6.768647 8.332117 5.953047 36 37 38 39 40 36 H 0.000000 37 H 1.767678 0.000000 38 H 3.935555 4.792841 0.000000 39 H 3.062268 4.609418 2.380733 0.000000 40 H 4.977135 6.181378 5.966346 4.938713 0.000000 41 H 4.436843 6.201842 4.705441 2.493247 4.286163 42 H 6.206886 6.988941 4.556944 5.337530 4.234208 43 H 6.830280 5.665700 6.565661 8.234467 9.341328 44 H 7.102165 8.264603 3.738222 4.568641 6.585414 45 H 7.989919 6.770206 7.381713 9.192356 11.158627 46 H 5.410921 4.802501 4.451607 5.925594 9.461368 47 H 9.690551 8.521894 8.767138 10.624954 13.251742 48 H 7.718440 7.075241 6.510479 7.982170 11.878131 41 42 43 44 45 41 H 0.000000 42 H 6.127817 0.000000 43 H 10.392919 7.469107 0.000000 44 H 5.467777 4.156337 9.292075 0.000000 45 H 11.550236 9.157805 2.244037 10.207133 0.000000 46 H 8.379015 8.122376 4.776642 7.799174 4.282110 47 H 13.082082 11.137358 4.688565 11.499696 2.448234 48 H 10.402851 10.324304 6.323715 9.442807 4.943875 46 47 48 46 H 0.000000 47 H 4.941885 0.000000 48 H 2.473587 4.291381 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900894 0.0620268 0.0603178 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3741393897 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3343235054 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125083.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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2228. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 1329 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1830. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 361 232. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55927188 A.U. after 4 cycles NFock= 4 Conv=0.43D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000663 -0.000003209 -0.000002000 2 9 0.000000412 -0.000003344 -0.000000786 3 9 0.000000088 0.000000025 -0.000000548 4 8 -0.000000246 0.000001378 0.000000613 5 7 -0.000000662 -0.000001662 0.000003088 6 7 0.000000270 0.000000135 -0.000001378 7 7 -0.000000764 -0.000000170 0.000003956 8 7 -0.000000942 -0.000002234 0.000005184 9 7 -0.000000427 0.000004774 0.000000403 10 6 -0.000000026 -0.000000334 0.000000099 11 6 0.000000431 -0.000000603 -0.000001869 12 6 -0.000000140 -0.000001876 0.000001325 13 6 0.000000070 -0.000000205 -0.000000139 14 6 0.000000601 0.000001057 -0.000003081 15 6 0.000000473 -0.000001066 -0.000001757 16 6 0.000000212 -0.000001702 -0.000000627 17 6 -0.000000083 0.000001429 0.000000198 18 6 0.000000360 -0.000000639 -0.000001345 19 6 0.000000205 -0.000001700 -0.000000761 20 6 -0.000000147 0.000001513 0.000000007 21 6 -0.000000542 -0.000002937 0.000003541 22 6 0.000000475 -0.000002525 -0.000001629 23 6 0.000000166 -0.000000065 -0.000000257 24 6 0.000000127 0.000000490 -0.000001042 25 6 -0.000001095 -0.000000521 0.000005105 26 6 0.000000260 -0.000000191 -0.000001031 27 6 -0.000000034 0.000002310 -0.000000565 28 6 0.000000091 0.000000916 -0.000000723 29 6 -0.000000145 0.000003430 -0.000000199 30 6 -0.000000124 0.000002722 -0.000000270 31 6 -0.000000254 0.000003899 0.000000029 32 1 0.000000659 -0.000001817 -0.000002375 33 1 -0.000000235 -0.000001637 0.000001642 34 1 0.000000040 -0.000003139 0.000000773 35 1 0.000000396 0.000002183 -0.000002573 36 1 0.000000588 0.000001330 -0.000003192 37 1 0.000000905 0.000000714 -0.000004424 38 1 -0.000000496 0.000001462 0.000001892 39 1 -0.000000270 0.000002617 0.000000448 40 1 0.000000441 -0.000002904 -0.000001026 41 1 -0.000000241 0.000002780 0.000000232 42 1 -0.000000383 -0.000004154 0.000003043 43 1 0.000000579 -0.000003405 -0.000001676 44 1 -0.000001376 0.000000457 0.000006205 45 1 0.000000404 -0.000001624 -0.000001322 46 1 -0.000000069 0.000002852 -0.000000548 47 1 0.000000125 0.000000348 -0.000000713 48 1 -0.000000340 0.000004842 0.000000074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006205 RMS 0.000001820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000115 RMS 0.000000029 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= 2.73D-12 DEPred=-4.78D-12 R=-5.70D-01 Trust test=-5.70D-01 RLast= 8.32D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00105 0.00210 0.00314 0.00398 0.00626 Eigenvalues --- 0.00830 0.00995 0.01285 0.01434 0.01610 Eigenvalues --- 0.01760 0.01870 0.01939 0.02121 0.02122 Eigenvalues --- 0.02180 0.02189 0.02200 0.02228 0.02232 Eigenvalues --- 0.02239 0.02243 0.02256 0.02269 0.02286 Eigenvalues --- 0.02302 0.02316 0.02320 0.02333 0.02501 Eigenvalues --- 0.02538 0.02576 0.03218 0.03349 0.04024 Eigenvalues --- 0.04759 0.04992 0.05143 0.05275 0.05599 Eigenvalues --- 0.05672 0.05749 0.06023 0.06464 0.06581 Eigenvalues --- 0.07625 0.08198 0.08562 0.09413 0.12617 Eigenvalues --- 0.14707 0.15417 0.15585 0.15981 0.15987 Eigenvalues --- 0.16001 0.16002 0.16003 0.16004 0.16017 Eigenvalues --- 0.16033 0.16052 0.16084 0.16525 0.17213 Eigenvalues --- 0.18050 0.19660 0.20419 0.21865 0.22188 Eigenvalues --- 0.22576 0.22858 0.23093 0.23933 0.24077 Eigenvalues --- 0.24347 0.24616 0.24748 0.24968 0.25075 Eigenvalues --- 0.25271 0.25857 0.26416 0.27169 0.27920 Eigenvalues --- 0.28675 0.29499 0.29917 0.30428 0.32023 Eigenvalues --- 0.33213 0.33676 0.34126 0.34642 0.34962 Eigenvalues --- 0.35010 0.35065 0.35337 0.35440 0.35878 Eigenvalues --- 0.35934 0.35950 0.35988 0.36028 0.36061 Eigenvalues --- 0.36148 0.36319 0.36454 0.36502 0.36892 Eigenvalues --- 0.37613 0.41743 0.42148 0.42525 0.42983 Eigenvalues --- 0.43539 0.44963 0.45445 0.46415 0.46720 Eigenvalues --- 0.47034 0.47397 0.47963 0.48173 0.48351 Eigenvalues --- 0.48578 0.49692 0.50118 0.52006 0.52469 Eigenvalues --- 0.53569 0.53839 0.55944 0.57513 0.61761 Eigenvalues --- 0.65737 0.66533 1.28813 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-1.85991579D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.04670106D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006134 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29424 0.00000 0.00000 0.00000 0.00000 3.29424 R2 3.23197 -0.00000 0.00000 -0.00000 -0.00000 3.23197 R3 2.55482 0.00000 0.00000 0.00000 0.00000 2.55482 R4 2.53272 0.00000 0.00000 0.00000 0.00000 2.53272 R5 2.65782 0.00000 0.00000 0.00000 0.00000 2.65782 R6 1.83609 0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55153 0.00000 0.00000 0.00000 0.00000 2.55153 R8 2.73095 0.00000 0.00000 0.00000 0.00000 2.73095 R9 2.53005 -0.00000 0.00000 -0.00000 -0.00000 2.53005 R10 2.44772 -0.00000 0.00000 -0.00000 -0.00000 2.44772 R11 2.59991 -0.00000 0.00000 0.00000 0.00000 2.59991 R12 2.49500 0.00000 0.00000 -0.00000 -0.00000 2.49500 R13 2.49655 -0.00000 0.00000 -0.00000 -0.00000 2.49655 R14 2.55513 0.00000 0.00000 0.00000 0.00000 2.55514 R15 2.19128 -0.00000 0.00000 -0.00000 -0.00000 2.19128 R16 2.93565 -0.00000 0.00000 0.00000 0.00000 2.93565 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88452 -0.00000 0.00000 -0.00000 -0.00000 2.88452 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83490 -0.00000 0.00000 -0.00000 -0.00000 2.83490 R21 2.06058 -0.00000 0.00000 -0.00000 -0.00000 2.06058 R22 2.05696 0.00000 0.00000 -0.00000 -0.00000 2.05696 R23 2.05125 -0.00000 0.00000 -0.00000 -0.00000 2.05125 R24 2.62683 -0.00000 0.00000 -0.00000 -0.00000 2.62683 R25 2.63089 -0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 -0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.05731 0.00000 0.00000 0.00000 0.00000 2.05731 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 -0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62327 0.00000 0.00000 -0.00000 -0.00000 2.62327 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58624 0.00000 0.00000 0.00000 0.00000 2.58624 R33 2.77128 0.00000 0.00000 -0.00000 -0.00000 2.77128 R34 2.61400 -0.00000 0.00000 -0.00000 -0.00000 2.61400 R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 -0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R41 2.64322 -0.00000 0.00000 -0.00000 -0.00000 2.64322 R42 2.03536 0.00000 0.00000 0.00000 0.00000 2.03536 R43 2.60995 0.00000 0.00000 -0.00000 -0.00000 2.60995 R44 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R45 2.61162 0.00000 0.00000 0.00000 0.00000 2.61162 R46 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R47 2.64376 -0.00000 0.00000 -0.00000 -0.00000 2.64376 R48 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64143 -0.00000 0.00000 -0.00000 -0.00000 2.64143 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69603 0.00000 0.00000 0.00000 0.00000 2.69603 A1 1.56030 -0.00000 0.00000 -0.00000 -0.00000 1.56030 A2 1.86446 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000386 0.000006 NO RMS Displacement 0.000061 0.000004 NO Predicted change in Energy=-1.871190D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746894 -1.564100 2.599597 2 9 0 -3.557592 -0.955847 1.729724 3 9 0 -6.923190 -0.957236 -1.513001 4 8 0 -0.782843 0.323510 -1.210038 5 7 0 -2.190923 1.985912 0.815913 6 7 0 1.565317 -1.041169 0.233471 7 7 0 -1.983130 2.729360 -0.291868 8 7 0 -3.806865 3.454456 0.811474 9 7 0 8.667561 0.760153 -1.745553 10 6 0 -1.504059 -0.181377 -0.113197 11 6 0 -0.862949 -1.542757 0.272712 12 6 0 -1.381233 0.814030 1.059978 13 6 0 -2.968625 -0.393983 -0.487100 14 6 0 -0.774566 -2.470474 -0.935698 15 6 0 0.493560 -1.360711 0.886901 16 6 0 -3.929622 -0.773416 0.442833 17 6 0 -3.407214 -0.212872 -1.795946 18 6 0 2.658503 -0.932417 1.061713 19 6 0 -5.260530 -0.969416 0.133583 20 6 0 -4.733924 -0.399021 -2.159555 21 6 0 -3.286749 2.421414 1.449954 22 6 0 2.399191 -1.179528 2.382587 23 6 0 -5.637085 -0.774507 -1.183100 24 6 0 3.955965 -0.572924 0.480361 25 6 0 -2.977250 3.597042 -0.246654 26 6 0 5.120935 -0.527721 1.253875 27 6 0 4.037563 -0.266631 -0.881980 28 6 0 6.333091 -0.184535 0.687826 29 6 0 5.245013 0.077172 -1.459749 30 6 0 6.401482 0.120391 -0.675842 31 6 0 7.651575 0.473501 -1.265747 32 1 0 -1.516158 -1.984543 1.025797 33 1 0 -0.338965 1.115958 1.145676 34 1 0 -1.705561 0.376898 1.999119 35 1 0 -0.101740 -2.047437 -1.677253 36 1 0 -1.756307 -2.606952 -1.386020 37 1 0 -0.393764 -3.444110 -0.632809 38 1 0 -1.027187 1.259542 -1.300475 39 1 0 -2.679514 0.075333 -2.539568 40 1 0 -5.971720 -1.259431 0.891274 41 1 0 -5.066855 -0.257650 -3.176753 42 1 0 -3.654125 1.967676 2.355123 43 1 0 3.073911 -1.158321 3.220851 44 1 0 -3.099308 4.356426 -1.000645 45 1 0 5.085752 -0.766818 2.307126 46 1 0 3.138038 -0.301637 -1.477909 47 1 0 7.227685 -0.153272 1.292470 48 1 0 5.299113 0.312854 -2.512696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433424 0.000000 3 F 8.724215 4.673598 0.000000 4 O 4.518460 4.240069 6.279805 0.000000 5 N 4.941142 3.369982 6.039893 2.975020 0.000000 6 N 2.557699 5.337625 8.666715 3.075699 4.859197 7 N 5.852128 4.488487 6.283816 2.841099 1.350211 8 N 7.008566 4.511772 5.880280 4.799379 2.183554 9 N 9.328422 12.824842 15.686778 9.475630 11.223648 10 C 3.786551 2.865861 5.650521 1.406457 2.456047 11 C 2.829566 3.119046 6.344929 2.384935 3.809211 12 C 3.543283 2.884018 6.361674 2.398260 1.445155 13 C 4.970106 2.361542 4.124113 2.411447 2.822510 14 C 3.954070 4.140508 6.358360 2.807432 4.993354 15 C 1.743236 4.157655 7.805799 2.977072 4.290848 16 C 5.210241 1.351953 3.580576 3.719872 3.282704 17 C 6.197034 3.606242 3.605027 2.741955 3.624337 18 C 2.533448 6.251929 9.921623 4.310576 5.665156 19 C 6.521044 2.334063 2.340048 4.850428 4.315324 20 C 7.351620 4.101257 2.350004 4.127309 4.583467 21 C 5.785868 3.399634 5.780837 4.212636 1.338844 22 C 1.710285 5.996625 10.106027 5.029057 5.791685 23 C 7.462402 3.583535 1.340257 4.976950 4.846854 24 C 3.971363 7.626340 11.066941 5.110513 6.666668 25 C 6.971927 4.997165 6.157558 4.057036 2.084010 26 C 4.692257 8.702100 12.365315 6.453685 7.744251 27 C 4.963195 8.061166 11.000601 4.867464 6.837458 28 C 6.063304 9.975273 13.459928 7.382175 8.796934 29 C 6.277351 9.419433 12.212207 6.038054 8.007189 30 C 6.748361 10.301853 13.394364 7.207021 8.918236 31 C 8.171127 11.690222 14.646907 8.435935 10.173272 32 H 2.788373 2.391900 6.061093 3.296030 4.032849 33 H 3.236617 3.872085 7.397209 2.524755 2.072513 34 H 3.184743 2.297563 6.429506 3.339603 2.055353 35 H 4.386940 4.974131 6.909971 2.510693 5.181550 36 H 4.820653 3.959625 5.425344 3.092928 5.111926 37 H 3.909474 4.667207 7.042207 3.831388 5.900315 38 H 5.131362 4.526920 6.302549 0.971617 2.522101 39 H 6.390542 4.478974 4.486515 2.329507 3.892080 40 H 6.939089 2.573553 2.603297 5.817702 4.983207 41 H 8.298959 5.180626 2.589106 4.749577 5.407951 42 H 5.648202 2.991225 5.848442 4.863940 2.123785 43 H 2.442463 6.800095 11.063084 6.058313 6.586988 44 H 7.925127 5.990424 6.566551 4.655563 3.121600 45 H 4.421186 8.664670 12.603345 6.928178 7.921567 46 H 4.892590 7.453077 10.082626 3.979431 6.236371 47 H 6.760153 10.823932 14.448677 8.405856 9.670232 48 H 7.097971 9.901967 12.328715 6.219905 8.365369 6 7 8 9 10 6 N 0.000000 7 N 5.204263 0.000000 8 N 7.028874 2.251474 0.000000 9 N 7.589676 10.928321 13.015720 0.000000 10 C 3.206320 2.955304 4.401955 10.344705 0.000000 11 C 2.479839 4.452476 5.824864 10.010365 1.553481 12 C 3.578691 2.420383 3.594064 10.433224 1.543457 13 C 4.636237 3.280943 4.147219 11.760806 1.526420 14 C 2.980758 5.377120 6.881296 10.012321 2.539416 15 C 1.295276 4.924649 6.456405 8.845461 2.526165 16 C 5.505440 4.074071 4.245687 12.877495 2.557936 17 C 5.434213 3.598193 4.517483 12.114021 2.540597 18 C 1.375815 6.065109 7.817176 6.845022 4.389920 19 C 6.826954 4.960172 4.705669 14.160306 3.846164 20 C 6.769001 4.565293 4.953356 13.457894 3.829749 21 C 6.083737 2.197316 1.321118 12.485054 3.520787 22 C 2.309369 6.452662 7.902994 7.752185 4.739262 23 C 7.345228 5.140308 5.021171 14.397723 4.310267 24 C 2.448552 6.839172 8.751625 5.378748 5.506131 25 C 6.509872 1.320299 1.352119 12.078752 4.057653 26 C 3.734605 7.966532 9.785655 4.820140 6.773432 27 C 2.820664 6.750774 8.845865 4.820469 5.595344 28 C 4.865381 8.866234 10.773868 3.501931 7.877980 29 C 4.202125 7.787433 9.924767 3.501711 6.886946 30 C 5.056142 8.789532 10.841515 2.586251 7.931281 31 C 6.448598 9.943082 12.020681 1.159574 9.251101 32 H 3.318617 4.916827 5.905589 10.905130 2.132806 33 H 3.018544 2.715304 4.196020 9.465903 2.150647 34 H 3.978325 3.295412 3.911181 11.034996 2.194118 35 H 2.728098 5.317585 7.084669 9.208032 2.809795 36 H 4.013429 5.452049 6.765680 10.960095 2.750839 37 H 3.219094 6.383891 7.831055 10.050952 3.485424 38 H 3.790427 2.022741 4.123661 9.717799 1.926988 39 H 5.191812 3.546966 4.890692 11.395418 2.708297 40 H 7.568835 5.763604 5.187841 15.011333 4.704376 41 H 7.498616 5.172442 5.592250 13.846243 4.699437 42 H 6.387263 3.221637 2.148650 13.042148 3.915842 43 H 3.348734 7.281959 8.627159 7.722346 5.747009 44 H 7.239876 2.096559 2.144286 12.326689 4.891221 45 H 4.094969 8.303440 9.956643 5.620072 7.044594 46 H 2.439095 6.067949 8.220777 5.636901 4.840038 47 H 5.828572 9.780532 11.619309 3.483844 8.844210 48 H 4.828669 7.987656 10.190123 3.483536 7.230837 11 12 13 14 15 11 C 0.000000 12 C 2.538277 0.000000 13 C 2.516121 2.524393 0.000000 14 C 1.526016 3.890852 3.054005 0.000000 15 C 1.500162 2.876509 3.848268 2.482254 0.000000 16 C 3.166277 3.065149 1.390058 3.838585 4.484044 17 C 3.538534 3.649031 1.392207 3.573182 4.871472 18 C 3.660008 4.401084 5.861168 4.259252 2.213814 19 C 4.436980 4.368963 2.443195 4.849784 5.816369 20 C 4.712590 4.803897 2.431752 4.633062 6.126364 21 C 4.793261 2.523243 3.432177 5.994411 5.377009 22 C 3.901931 4.473831 6.137232 4.769726 2.429266 23 C 5.049948 5.066273 2.783863 5.155735 6.497180 24 C 4.919921 5.544842 6.994136 5.289975 3.574091 25 C 5.581894 3.464060 3.998271 6.491636 6.157173 26 C 6.148157 6.641993 8.275859 6.582206 4.716051 27 C 5.193922 5.856823 7.018463 5.293052 4.109247 28 C 7.334853 7.787581 9.377965 7.640689 5.960129 29 C 6.552312 7.127350 8.284436 6.557474 5.490955 30 C 7.512508 8.004052 9.386112 7.633857 6.288034 31 C 8.884214 9.333626 10.683981 8.931728 7.696454 32 H 1.090410 2.802032 2.632185 2.152568 2.108892 33 H 2.846997 1.088497 3.443978 4.169455 2.625634 34 H 2.715797 1.085477 2.893246 4.193737 3.015369 35 H 2.153254 4.161433 3.517016 1.086995 2.720452 36 H 2.163790 4.222167 2.678619 1.088684 3.432373 37 H 2.157602 4.687470 3.994298 1.088449 2.727163 38 H 3.217883 2.428078 2.676734 3.756314 3.736711 39 H 3.718473 3.897170 2.125198 3.561230 4.885828 40 H 5.153876 5.039868 3.415772 5.640467 6.466075 41 H 5.587767 5.716835 3.414000 5.323783 6.974830 42 H 4.944719 2.859081 3.758401 6.230453 5.516986 43 H 4.933375 5.329901 7.130593 5.814587 3.485183 44 H 6.436078 4.443706 4.779874 7.212157 7.011218 45 H 6.334663 6.773208 8.533445 6.910982 4.843343 46 H 4.540149 5.301829 6.187210 4.506253 3.702328 47 H 8.272178 8.666210 10.353238 8.623814 6.853527 48 H 7.012332 7.592246 8.541554 6.864649 6.119756 16 17 18 19 20 16 C 0.000000 17 C 2.366274 0.000000 18 C 6.619039 6.743655 0.000000 19 C 1.380351 2.780328 7.973322 0.000000 20 C 2.749455 1.388173 8.081402 2.420981 0.000000 21 C 3.410940 4.182086 6.837026 4.138402 4.803928 22 C 6.631850 7.218649 1.368581 7.985830 8.492442 23 C 2.357773 2.379777 8.595400 1.383271 1.382083 24 C 7.888224 7.715414 1.466497 9.231535 9.083698 25 C 4.525848 4.135289 7.347756 5.119618 4.765880 26 C 9.090144 9.062552 2.502853 10.451074 10.430068 27 C 8.092466 7.500862 2.474474 9.379755 8.865028 28 C 10.282513 10.052038 3.768516 11.633368 11.429453 29 C 9.408361 8.663613 3.750611 10.677101 10.014774 30 C 10.429863 9.878067 4.258802 11.740757 11.245820 31 C 11.772772 11.092746 5.685459 13.067616 12.448324 32 H 2.762514 3.831076 4.305351 3.980810 4.797329 33 H 4.117831 4.453435 3.631488 5.440121 5.703979 34 H 2.948167 4.200710 4.651676 4.234452 5.202653 35 H 4.557475 3.782311 4.045262 5.572645 4.940347 36 H 3.380807 2.936861 5.318459 4.155754 3.786756 37 H 4.559814 4.568881 4.300737 5.513336 5.517292 38 H 3.949199 2.842186 4.895807 4.994594 4.150754 39 H 3.343331 1.079621 6.517608 3.859906 2.142434 40 H 2.146503 3.859162 8.638097 1.078886 3.402940 41 H 3.828932 2.159408 8.837481 3.391526 1.079593 42 H 3.353555 4.695437 7.066309 4.017746 5.210522 43 H 7.544204 8.250280 2.210310 8.889872 9.512498 44 H 5.393360 4.648203 8.085639 5.858494 5.160361 45 H 9.206117 9.448413 2.733132 10.574066 10.794098 46 H 7.339186 6.553576 2.660361 8.577808 7.902020 47 H 11.206782 11.074427 4.640877 12.568398 12.452187 48 H 9.751138 8.751586 4.615184 10.961435 10.064458 21 22 23 24 25 21 C 0.000000 22 C 6.794593 0.000000 23 C 4.761403 8.801130 0.000000 24 C 7.897029 2.531793 9.738292 0.000000 25 C 2.087192 7.657325 5.202124 8.123215 0.000000 26 C 8.912070 3.017736 11.033346 1.399114 9.211180 27 C 8.143037 3.764976 9.692648 1.398731 8.033630 28 C 9.995655 4.397476 12.129861 2.417564 10.092374 29 C 9.314119 4.943839 10.918881 2.418326 9.025890 30 C 10.182118 5.202126 12.082436 2.792498 10.011589 31 C 11.437496 6.605330 13.347390 4.219175 11.125060 32 H 4.767322 4.221242 4.829643 5.677525 5.908300 33 H 3.238245 3.781098 6.088278 4.662766 3.880065 34 H 2.642306 4.406643 5.187401 5.938153 4.126743 35 H 6.316196 4.846671 5.701279 4.826433 6.494252 36 H 5.972391 5.788618 4.296448 6.344343 6.424826 37 H 6.863791 4.692712 5.909485 5.329446 7.510082 38 H 3.744386 5.590533 5.040069 5.600099 3.221364 39 H 4.667881 7.183003 3.362953 7.319139 4.212901 40 H 4.590186 8.503090 2.156424 9.959872 5.817823 41 H 5.634943 9.354035 2.137044 9.740902 5.273574 42 H 1.077114 6.822630 4.895990 8.239105 3.143603 43 H 7.510564 1.076283 9.768498 2.937855 8.441185 44 H 3.128074 8.504500 5.727135 8.733198 1.077064 45 H 8.999907 2.719124 11.276567 2.156636 9.517197 46 H 7.567382 4.027408 8.792799 2.139492 7.356115 47 H 10.826224 5.055286 13.115513 3.397026 10.980639 48 H 9.688428 5.882223 11.070258 3.398094 9.187982 26 27 28 29 30 26 C 0.000000 27 C 2.409095 0.000000 28 C 1.381126 2.782171 0.000000 29 C 2.782992 1.382011 2.421669 0.000000 30 C 2.404924 2.404244 1.399017 1.397783 0.000000 31 C 3.708784 3.708928 2.447011 2.446681 1.426677 32 H 6.798922 6.118386 8.060084 7.492799 8.367517 33 H 5.702972 5.017663 6.813020 6.248851 7.052851 34 H 6.926382 6.457425 8.164228 7.769433 8.540806 35 H 6.178784 4.575758 7.104298 5.757520 6.927784 36 H 7.654325 6.268979 8.695246 7.498563 8.630891 37 H 6.517423 5.458491 7.590750 6.699185 7.673519 38 H 6.893359 5.306226 7.759664 6.384658 7.541416 39 H 8.694877 6.927025 9.576568 7.997759 9.270383 40 H 11.122673 10.213512 12.353346 11.538151 12.548143 41 H 11.112806 9.389169 12.037404 10.459199 11.743945 42 H 9.189202 8.639042 10.351636 9.865187 10.663698 43 H 2.908084 4.307779 4.241075 5.305482 5.281292 44 H 9.823957 8.504215 10.603839 9.388849 10.407425 45 H 1.080621 3.394006 2.125332 3.863551 3.378813 46 H 3.383140 1.079584 3.861668 2.140834 3.386958 47 H 2.140117 3.862377 1.080218 3.399823 2.152151 48 H 3.863336 2.141622 3.399977 1.080356 2.150881 31 32 33 34 35 31 C 0.000000 32 H 9.764244 0.000000 33 H 8.371167 3.318623 0.000000 34 H 9.910837 2.561179 1.772614 0.000000 35 H 8.163231 3.051395 4.246442 4.686721 0.000000 36 H 9.900096 2.502383 4.720000 4.512770 1.770725 37 H 8.970828 2.478119 4.894919 4.821614 1.768287 38 H 8.714354 4.021781 2.545175 3.482322 3.454638 39 H 10.416936 4.278822 4.487994 4.651796 3.448864 40 H 13.901437 4.516184 6.118424 4.701595 6.455614 41 H 12.881964 5.766372 6.551575 6.204079 5.486730 42 H 11.965037 4.685942 3.630217 2.540515 6.708251 43 H 6.614182 5.154575 4.596349 5.166516 5.904804 44 H 11.433672 6.842567 4.767265 5.174723 7.103004 45 H 4.570258 6.834462 5.858444 6.893830 6.665233 46 H 4.584524 5.546373 4.580647 6.000883 3.685609 47 H 2.667771 8.937531 7.673766 8.976822 8.131887 48 H 2.667351 8.015415 6.768795 8.332229 5.952995 36 37 38 39 40 36 H 0.000000 37 H 1.767678 0.000000 38 H 3.935569 4.792843 0.000000 39 H 3.062293 4.609432 2.380733 0.000000 40 H 4.977106 6.181363 5.966355 4.938713 0.000000 41 H 4.436854 6.201852 4.705445 2.493247 4.286163 42 H 6.206857 6.988929 4.556935 5.337493 4.234184 43 H 6.830286 5.665713 6.565626 8.234454 9.341338 44 H 7.102168 8.264601 3.738218 4.568618 6.585436 45 H 7.989943 6.770244 7.381662 9.192334 11.158628 46 H 5.410872 4.802391 4.451726 5.925634 9.461400 47 H 9.690561 8.521901 8.767115 10.624941 13.251748 48 H 7.718395 7.075140 6.510589 7.982207 11.878163 41 42 43 44 45 41 H 0.000000 42 H 6.127768 0.000000 43 H 10.392913 7.469124 0.000000 44 H 5.467759 4.156336 9.292045 0.000000 45 H 11.550221 9.157795 2.244030 10.207065 0.000000 46 H 8.379038 8.122525 4.776648 7.799347 4.282110 47 H 13.082071 11.137390 4.688562 11.499675 2.448233 48 H 10.402872 10.324465 6.323720 9.443000 4.943874 46 47 48 46 H 0.000000 47 H 4.941884 0.000000 48 H 2.473586 4.291380 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900910 0.0620263 0.0603177 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3731648877 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3333489878 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125083.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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 578. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2383 740. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 578. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3632 238. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55927188 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 0.000000587 -0.000003404 -0.000002118 2 9 0.000000374 -0.000003296 -0.000000946 3 9 0.000000231 0.000000027 -0.000000441 4 8 -0.000000063 0.000001323 0.000000630 5 7 -0.000000382 -0.000001991 0.000002594 6 7 0.000000442 0.000000075 -0.000001477 7 7 -0.000000765 -0.000000234 0.000004050 8 7 -0.000000952 -0.000002114 0.000004819 9 7 -0.000000336 0.000004846 0.000000272 10 6 0.000000171 -0.000000194 -0.000000116 11 6 0.000000360 -0.000000527 -0.000001766 12 6 -0.000000262 -0.000001511 0.000001394 13 6 -0.000000097 -0.000000207 -0.000000131 14 6 0.000000611 0.000000839 -0.000003179 15 6 0.000000396 -0.000000951 -0.000001572 16 6 0.000000102 -0.000001832 -0.000000329 17 6 -0.000000158 0.000001364 0.000000097 18 6 0.000000066 -0.000000735 -0.000001376 19 6 0.000000587 -0.000001649 -0.000000476 20 6 -0.000000109 0.000001485 0.000000051 21 6 -0.000000470 -0.000002713 0.000003986 22 6 0.000000694 -0.000002390 -0.000001599 23 6 -0.000000153 0.000000000 -0.000000781 24 6 0.000000361 0.000000505 -0.000000873 25 6 -0.000001307 -0.000000478 0.000005370 26 6 0.000000284 -0.000000246 -0.000000966 27 6 -0.000000019 0.000002409 -0.000000821 28 6 0.000000085 0.000000834 -0.000000530 29 6 -0.000000287 0.000003436 -0.000000228 30 6 -0.000000085 0.000002755 -0.000000393 31 6 -0.000000419 0.000003807 0.000000284 32 1 0.000000571 -0.000001790 -0.000002386 33 1 -0.000000289 -0.000001616 0.000001723 34 1 0.000000023 -0.000003230 0.000000739 35 1 0.000000443 0.000002233 -0.000002616 36 1 0.000000637 0.000001360 -0.000003143 37 1 0.000000887 0.000000762 -0.000004411 38 1 -0.000000591 0.000001367 0.000001922 39 1 -0.000000288 0.000002603 0.000000520 40 1 0.000000340 -0.000002906 -0.000001011 41 1 -0.000000241 0.000002765 0.000000230 42 1 -0.000000395 -0.000004229 0.000003099 43 1 0.000000635 -0.000003413 -0.000001723 44 1 -0.000001311 0.000000382 0.000006195 45 1 0.000000375 -0.000001617 -0.000001380 46 1 -0.000000067 0.000002873 -0.000000521 47 1 0.000000138 0.000000331 -0.000000722 48 1 -0.000000355 0.000004891 0.000000059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006195 RMS 0.000001824 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 0.000000066 Search for a local minimum. Step number 58 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 58 DE= -1.18D-11 DEPred=-1.87D-11 R= 6.32D-01 Trust test= 6.32D-01 RLast= 1.61D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00090 0.00253 0.00334 0.00378 0.00633 Eigenvalues --- 0.00824 0.00991 0.01245 0.01442 0.01610 Eigenvalues --- 0.01753 0.01871 0.01941 0.02121 0.02122 Eigenvalues --- 0.02180 0.02186 0.02197 0.02229 0.02232 Eigenvalues --- 0.02239 0.02243 0.02256 0.02271 0.02286 Eigenvalues --- 0.02302 0.02316 0.02320 0.02333 0.02495 Eigenvalues --- 0.02538 0.02577 0.03225 0.03345 0.03997 Eigenvalues --- 0.04736 0.04985 0.05147 0.05272 0.05596 Eigenvalues --- 0.05670 0.05748 0.06029 0.06449 0.06575 Eigenvalues --- 0.07638 0.08218 0.08609 0.09400 0.12641 Eigenvalues --- 0.14483 0.15444 0.15591 0.15983 0.15989 Eigenvalues --- 0.16001 0.16002 0.16003 0.16003 0.16018 Eigenvalues --- 0.16033 0.16054 0.16081 0.16541 0.17222 Eigenvalues --- 0.17988 0.19718 0.20385 0.21886 0.22175 Eigenvalues --- 0.22442 0.22870 0.23089 0.23871 0.24056 Eigenvalues --- 0.24356 0.24638 0.24742 0.24970 0.25079 Eigenvalues --- 0.25277 0.25866 0.26417 0.26998 0.27807 Eigenvalues --- 0.28644 0.29504 0.29833 0.30453 0.31912 Eigenvalues --- 0.33232 0.33651 0.34150 0.34649 0.34965 Eigenvalues --- 0.35011 0.35069 0.35344 0.35437 0.35864 Eigenvalues --- 0.35934 0.35948 0.35986 0.36027 0.36065 Eigenvalues --- 0.36148 0.36318 0.36454 0.36501 0.36922 Eigenvalues --- 0.37682 0.41722 0.42169 0.42526 0.42983 Eigenvalues --- 0.43533 0.44874 0.45424 0.46404 0.46668 Eigenvalues --- 0.47049 0.47400 0.47960 0.48173 0.48353 Eigenvalues --- 0.48579 0.49797 0.50150 0.51947 0.52441 Eigenvalues --- 0.53579 0.53848 0.55953 0.57515 0.61591 Eigenvalues --- 0.65715 0.66601 1.28741 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-7.48164340D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.34306 0.65694 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003801 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29424 -0.00000 -0.00000 0.00000 -0.00000 3.29424 R2 3.23197 0.00000 0.00000 0.00000 0.00000 3.23197 R3 2.55482 -0.00000 -0.00000 -0.00000 -0.00000 2.55482 R4 2.53272 -0.00000 -0.00000 -0.00000 -0.00000 2.53272 R5 2.65782 -0.00000 -0.00000 0.00000 -0.00000 2.65782 R6 1.83609 -0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55153 -0.00000 -0.00000 -0.00000 -0.00000 2.55153 R8 2.73095 -0.00000 -0.00000 -0.00000 -0.00000 2.73095 R9 2.53005 0.00000 0.00000 -0.00000 0.00000 2.53005 R10 2.44772 0.00000 0.00000 0.00000 0.00000 2.44772 R11 2.59991 -0.00000 -0.00000 -0.00000 -0.00000 2.59991 R12 2.49500 0.00000 0.00000 0.00000 0.00000 2.49500 R13 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-0.00000 -0.00000 -0.00000 -0.00092 D99 -0.00202 -0.00000 -0.00000 0.00000 -0.00000 -0.00202 D100 3.14057 -0.00000 -0.00000 0.00000 -0.00000 3.14057 D101 -3.13963 0.00000 0.00000 -0.00000 0.00000 -3.13963 D102 0.00728 0.00000 0.00000 -0.00000 0.00000 0.00728 D103 0.00226 -0.00000 0.00000 0.00000 0.00000 0.00227 D104 -3.13401 -0.00000 0.00000 0.00000 0.00000 -3.13401 D105 3.14047 -0.00000 -0.00000 0.00000 -0.00000 3.14046 D106 0.00048 -0.00000 -0.00000 0.00000 -0.00000 0.00048 D107 -0.00142 -0.00000 -0.00000 0.00000 -0.00000 -0.00142 D108 -3.14141 0.00000 -0.00000 -0.00000 -0.00000 -3.14141 D109 -0.00169 0.00000 -0.00000 -0.00000 -0.00000 -0.00169 D110 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D111 3.13467 0.00000 -0.00000 -0.00000 -0.00000 3.13466 D112 -0.00406 0.00000 -0.00000 -0.00000 -0.00000 -0.00406 D113 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D114 -3.14099 0.00000 0.00000 -0.00000 0.00000 -3.14099 D115 3.13998 -0.00000 -0.00000 0.00000 -0.00000 3.13998 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00024 -0.00000 -0.00000 0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 -0.00000 0.00000 -0.00000 -3.13993 D119 3.13898 0.00000 -0.00000 -0.00000 -0.00000 3.13897 D120 -0.00120 -0.00000 -0.00000 0.00000 -0.00000 -0.00120 D121 0.00059 -0.00000 0.00000 -0.00000 0.00000 0.00059 D122 3.14076 0.00000 0.00000 -0.00000 0.00000 3.14076 D123 -3.14159 -0.00000 -0.00000 0.00000 -0.00000 -3.14159 D124 -0.00142 -0.00000 -0.00000 -0.00000 -0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000245 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-3.514575D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746893 -1.564132 2.599597 2 9 0 -3.557588 -0.955816 1.729734 3 9 0 -6.923196 -0.957230 -1.512981 4 8 0 -0.782841 0.323485 -1.210054 5 7 0 -2.190903 1.985914 0.815889 6 7 0 1.565311 -1.041175 0.233476 7 7 0 -1.983120 2.729347 -0.291904 8 7 0 -3.806828 3.454476 0.811458 9 7 0 8.667540 0.760211 -1.745539 10 6 0 -1.504056 -0.181387 -0.113206 11 6 0 -0.862954 -1.542767 0.272715 12 6 0 -1.381218 0.814030 1.059960 13 6 0 -2.968625 -0.393988 -0.487100 14 6 0 -0.774573 -2.470494 -0.935688 15 6 0 0.493556 -1.360724 0.886905 16 6 0 -3.929622 -0.773401 0.442842 17 6 0 -3.407216 -0.212895 -1.795948 18 6 0 2.658498 -0.932430 1.061717 19 6 0 -5.260532 -0.969396 0.133598 20 6 0 -4.733929 -0.399041 -2.159551 21 6 0 -3.286713 2.421437 1.449943 22 6 0 2.399189 -1.179555 2.382589 23 6 0 -5.637089 -0.774505 -1.183088 24 6 0 3.955957 -0.572925 0.480367 25 6 0 -2.977229 3.597039 -0.246685 26 6 0 5.120937 -0.527773 1.253869 27 6 0 4.037543 -0.266568 -0.881961 28 6 0 6.333090 -0.184572 0.687823 29 6 0 5.244990 0.077251 -1.459727 30 6 0 6.401468 0.120420 -0.675831 31 6 0 7.651557 0.473546 -1.265734 32 1 0 -1.516166 -1.984544 1.025802 33 1 0 -0.338949 1.115952 1.145651 34 1 0 -1.705546 0.376908 1.999106 35 1 0 -0.101741 -2.047468 -1.677243 36 1 0 -1.756314 -2.606968 -1.386011 37 1 0 -0.393780 -3.444131 -0.632789 38 1 0 -1.027186 1.259515 -1.300502 39 1 0 -2.679517 0.075294 -2.539576 40 1 0 -5.971722 -1.259395 0.891295 41 1 0 -5.066862 -0.257683 -3.176751 42 1 0 -3.654080 1.967714 2.355124 43 1 0 3.073912 -1.158353 3.220852 44 1 0 -3.099291 4.356415 -1.000685 45 1 0 5.085763 -0.766923 2.307108 46 1 0 3.138010 -0.301536 -1.477880 47 1 0 7.227692 -0.153348 1.292457 48 1 0 5.299080 0.312984 -2.512663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433426 0.000000 3 F 8.724214 4.673598 0.000000 4 O 4.518476 4.240069 6.279806 0.000000 5 N 4.941163 3.369973 6.039895 2.975022 0.000000 6 N 2.557699 5.337618 8.666713 3.075694 4.859179 7 N 5.852154 4.488474 6.283808 2.841098 1.350211 8 N 7.008584 4.511766 5.880299 4.799387 2.183554 9 N 9.328421 12.824821 15.686770 9.475609 11.223593 10 C 3.786563 2.865861 5.650521 1.406457 2.456048 11 C 2.829566 3.119050 6.344928 2.384935 3.809210 12 C 3.543303 2.884014 6.361675 2.398260 1.445155 13 C 4.970112 2.361542 4.124113 2.411447 2.822511 14 C 3.954060 4.140518 6.358365 2.807430 4.993354 15 C 1.743236 4.157653 7.805797 2.977076 4.290845 16 C 5.210244 1.351953 3.580576 3.719872 3.282701 17 C 6.197039 3.606241 3.605027 2.741956 3.624344 18 C 2.533447 6.251921 9.921620 4.310578 5.665144 19 C 6.521044 2.334063 2.340048 4.850428 4.315321 20 C 7.351622 4.101257 2.350004 4.127310 4.583474 21 C 5.785883 3.399632 5.780858 4.212643 1.338844 22 C 1.710285 5.996622 10.106026 5.029068 5.791692 23 C 7.462403 3.583536 1.340257 4.976950 4.846856 24 C 3.971363 7.626329 11.066938 5.110507 6.666643 25 C 6.971951 4.997153 6.157559 4.057041 2.084010 26 C 4.692257 8.702095 12.365316 6.453693 7.744253 27 C 4.963194 8.061143 11.000591 4.867433 6.837391 28 C 6.063304 9.975264 13.459928 7.382176 8.796924 29 C 6.277350 9.419409 12.212196 6.038022 8.007117 30 C 6.748360 10.301836 13.394358 7.207005 8.918191 31 C 8.171126 11.690203 14.646900 8.435917 10.173221 32 H 2.788371 2.391904 6.061087 3.296030 4.032849 33 H 3.236644 3.872082 7.397211 2.524756 2.072514 34 H 3.184758 2.297559 6.429507 3.339602 2.055353 35 H 4.386931 4.974140 6.909982 2.510693 5.181552 36 H 4.820646 3.959641 5.425351 3.092922 5.111927 37 H 3.909457 4.667216 7.042208 3.831388 5.900315 38 H 5.131386 4.526915 6.302543 0.971617 2.522103 39 H 6.390549 4.478974 4.486515 2.329508 3.892090 40 H 6.939088 2.573554 2.603296 5.817702 4.983202 41 H 8.298961 5.180626 2.589107 4.749577 5.407960 42 H 5.648210 2.991230 5.848475 4.863949 2.123785 43 H 2.442464 6.800091 11.063082 6.058326 6.586998 44 H 7.925152 5.990411 6.566546 4.655567 3.121599 45 H 4.421186 8.664673 12.603349 6.928199 7.921599 46 H 4.892588 7.453047 10.082611 3.979379 6.236275 47 H 6.760154 10.823929 14.448680 8.405865 9.670238 48 H 7.097969 9.901937 12.328700 6.219860 8.365273 6 7 8 9 10 6 N 0.000000 7 N 5.204249 0.000000 8 N 7.028856 2.251474 0.000000 9 N 7.589674 10.928270 13.015651 0.000000 10 C 3.206312 2.955301 4.401961 10.344684 0.000000 11 C 2.479839 4.452474 5.824868 10.010363 1.553481 12 C 3.578672 2.420384 3.594063 10.433181 1.543458 13 C 4.636232 3.280936 4.147230 11.760789 1.526420 14 C 2.980764 5.377117 6.881306 10.012333 2.539416 15 C 1.295276 4.924651 6.456404 8.845459 2.526165 16 C 5.505435 4.074059 4.245692 12.877478 2.557936 17 C 5.434210 3.598192 4.517507 12.114009 2.540598 18 C 1.375815 6.065106 7.817162 6.845021 4.389916 19 C 6.826950 4.960159 4.705677 14.160292 3.846164 20 C 6.768998 4.565290 4.953383 13.457884 3.829750 21 C 6.083717 2.197316 1.321118 12.484989 3.520794 22 C 2.309369 6.452678 7.902996 7.752184 4.739267 23 C 7.345225 5.140299 5.021190 14.397713 4.310267 24 C 2.448551 6.839155 8.751596 5.378747 5.506122 25 C 6.509858 1.320299 1.352119 12.078692 4.057655 26 C 3.734603 7.966546 9.785654 4.820140 6.773434 27 C 2.820664 6.750707 8.845790 4.820468 5.595316 28 C 4.865379 8.866235 10.773852 3.501932 7.877976 29 C 4.202124 7.787360 9.924683 3.501710 6.886917 30 C 5.056140 8.789494 10.841461 2.586251 7.931263 31 C 6.448597 9.943036 12.020618 1.159574 9.251081 32 H 3.318618 4.916824 5.905592 10.905131 2.132806 33 H 3.018520 2.715309 4.196018 9.465853 2.150647 34 H 3.978305 3.295412 3.911179 11.034953 2.194117 35 H 2.728101 5.317585 7.084680 9.208041 2.809797 36 H 4.013432 5.452043 6.765692 10.960104 2.750839 37 H 3.219107 6.383888 7.831062 10.050981 3.485424 38 H 3.790423 2.022742 4.123669 9.717771 1.926987 39 H 5.191809 3.546970 4.890719 11.395407 2.708296 40 H 7.568831 5.763590 5.187843 15.011319 4.704377 41 H 7.498614 5.172442 5.592282 13.846236 4.699438 42 H 6.387241 3.221637 2.148650 13.042079 3.915851 43 H 3.348734 7.281979 8.627164 7.722345 5.747016 44 H 7.239864 2.096559 2.144287 12.326629 4.891221 45 H 4.094966 8.303485 9.956675 5.620073 7.044607 46 H 2.439096 6.067846 8.220674 5.636901 4.839995 47 H 5.828571 9.780551 11.619311 3.483845 8.844212 48 H 4.828670 7.987553 10.190011 3.483535 7.230799 11 12 13 14 15 11 C 0.000000 12 C 2.538276 0.000000 13 C 2.516121 2.524394 0.000000 14 C 1.526016 3.890852 3.054009 0.000000 15 C 1.500162 2.876505 3.848267 2.482254 0.000000 16 C 3.166279 3.065148 1.390058 3.838594 4.484043 17 C 3.538531 3.649035 1.392207 3.573180 4.871472 18 C 3.660008 4.401072 5.861166 4.259254 2.213813 19 C 4.436981 4.368962 2.443194 4.849793 5.816367 20 C 4.712587 4.803901 2.431752 4.633062 6.126363 21 C 4.793265 2.523243 3.432192 5.994420 5.377005 22 C 3.901931 4.473836 6.137235 4.769722 2.429266 23 C 5.049947 5.066275 2.783863 5.155740 6.497179 24 C 4.919920 5.544819 6.994130 5.289981 3.574091 25 C 5.581895 3.464060 3.998272 6.491639 6.157174 26 C 6.148156 6.641992 8.275861 6.582200 4.716050 27 C 5.193922 5.856767 7.018442 5.293075 4.109247 28 C 7.334852 7.787569 9.377963 7.640687 5.960128 29 C 6.552311 7.127292 8.284415 6.557496 5.490954 30 C 7.512506 8.004016 9.386100 7.633867 6.288033 31 C 8.884213 9.333585 10.683967 8.931740 7.696452 32 H 1.090410 2.802034 2.632181 2.152568 2.108892 33 H 2.846996 1.088497 3.443979 4.169453 2.625631 34 H 2.715795 1.085477 2.893246 4.193736 3.015361 35 H 2.153254 4.161432 3.517024 1.086995 2.720450 36 H 2.163790 4.222168 2.678622 1.088683 3.432373 37 H 2.157602 4.687470 3.994299 1.088448 2.727163 38 H 3.217883 2.428081 2.676730 3.756311 3.736718 39 H 3.718468 3.897175 2.125198 3.561223 4.885827 40 H 5.153878 5.039867 3.415772 5.640477 6.466073 41 H 5.587763 5.716839 3.414000 5.323780 6.974829 42 H 4.944724 2.859080 3.758421 6.230465 5.516979 43 H 4.933375 5.329909 7.130597 5.814582 3.485183 44 H 6.436078 4.443706 4.779872 7.212158 7.011221 45 H 6.334660 6.773230 8.533455 6.910964 4.843341 46 H 4.540148 5.301749 6.187179 4.506291 3.702327 47 H 8.272177 8.666211 10.353241 8.623807 6.853526 48 H 7.012332 7.592171 8.541525 6.864682 6.119756 16 17 18 19 20 16 C 0.000000 17 C 2.366274 0.000000 18 C 6.619034 6.743654 0.000000 19 C 1.380350 2.780327 7.973318 0.000000 20 C 2.749455 1.388173 8.081402 2.420981 0.000000 21 C 3.410949 4.182109 6.837008 4.138415 4.803955 22 C 6.631849 7.218653 1.368581 7.985828 8.492444 23 C 2.357773 2.379777 8.595398 1.383271 1.382083 24 C 7.888216 7.715411 1.466497 9.231528 9.083696 25 C 4.525842 4.135300 7.347750 5.119611 4.765890 26 C 9.090143 9.062557 2.502853 10.451073 10.430072 27 C 8.092446 7.500846 2.474474 9.379740 8.865016 28 C 10.282508 10.052039 3.768516 11.633364 11.429455 29 C 9.408340 8.663596 3.750610 10.677084 10.014761 30 C 10.429849 9.878059 4.258802 11.740745 11.245814 31 C 11.772757 11.092736 5.685458 13.067603 12.448316 32 H 2.762513 3.831069 4.305352 3.980807 4.797322 33 H 4.117830 4.453438 3.631474 5.440120 5.703983 34 H 2.948166 4.200713 4.651660 4.234451 5.202656 35 H 4.557486 3.782316 4.045261 5.572657 4.940354 36 H 3.380819 2.936855 5.318460 4.155766 3.786753 37 H 4.559820 4.568876 4.300743 5.513341 5.517289 38 H 3.949193 2.842183 4.895812 4.994588 4.150749 39 H 3.343331 1.079621 6.517609 3.859906 2.142434 40 H 2.146503 3.859162 8.638092 1.078886 3.402940 41 H 3.828933 2.159408 8.837481 3.391526 1.079593 42 H 3.353574 4.695466 7.066285 4.017771 5.210556 43 H 7.544203 8.250285 2.210310 8.889870 9.512501 44 H 5.393350 4.648210 8.085636 5.858483 5.160366 45 H 9.206123 9.448424 2.733132 10.574070 10.794107 46 H 7.339158 6.553550 2.660360 8.577785 7.902000 47 H 11.206782 11.074433 4.640878 12.568397 12.452193 48 H 9.751111 8.751561 4.615184 10.961413 10.064439 21 22 23 24 25 21 C 0.000000 22 C 6.794590 0.000000 23 C 4.761425 8.801130 0.000000 24 C 7.896997 2.531792 9.738289 0.000000 25 C 2.087192 7.657337 5.202125 8.123194 0.000000 26 C 8.912063 3.017737 11.033348 1.399114 9.211190 27 C 8.142965 3.764974 9.692636 1.398731 8.033558 28 C 9.995635 4.397476 12.129860 2.417564 10.092369 29 C 9.314040 4.943837 10.918867 2.418326 9.025811 30 C 10.182065 5.202124 12.082428 2.792498 10.011544 31 C 11.437436 6.605329 13.347381 4.219174 11.125006 32 H 4.767326 4.221242 4.829638 5.677526 5.908299 33 H 3.238240 3.781107 6.088280 4.662738 3.880067 34 H 2.642304 4.406641 5.187402 5.938129 4.126742 35 H 6.316206 4.846665 5.701290 4.826435 6.494258 36 H 5.972405 5.788615 4.296454 6.344347 6.424828 37 H 6.863798 4.692705 5.909487 5.329461 7.510085 38 H 3.744393 5.590552 5.040063 5.600094 3.221369 39 H 4.667906 7.183008 3.362953 7.319137 4.212918 40 H 4.590194 8.503087 2.156423 9.959865 5.817812 41 H 5.634972 9.354037 2.137044 9.740901 5.273588 42 H 1.077114 6.822619 4.896022 8.239068 3.143602 43 H 7.510563 1.076283 9.768499 2.937854 8.441201 44 H 3.128074 8.504516 5.727131 8.733180 1.077064 45 H 8.999930 2.719125 11.276573 2.156636 9.517241 46 H 7.567285 4.027405 8.792780 2.139492 7.356010 47 H 10.826220 5.055287 13.115516 3.397025 10.980655 48 H 9.688326 5.882221 11.070239 3.398094 9.187870 26 27 28 29 30 26 C 0.000000 27 C 2.409095 0.000000 28 C 1.381126 2.782172 0.000000 29 C 2.782993 1.382010 2.421670 0.000000 30 C 2.404923 2.404244 1.399017 1.397783 0.000000 31 C 3.708784 3.708928 2.447011 2.446681 1.426677 32 H 6.798921 6.118389 8.060083 7.492802 8.367518 33 H 5.702972 5.017594 6.813007 6.248781 7.052808 34 H 6.926376 6.457374 8.164213 7.769380 8.540769 35 H 6.178775 4.575779 7.104292 5.757541 6.927791 36 H 7.654319 6.268997 8.695243 7.498581 8.630898 37 H 6.517417 5.458536 7.590752 6.699230 7.673543 38 H 6.893376 5.306184 7.759670 6.384613 7.541396 39 H 8.694883 6.927009 9.576571 7.997742 9.270376 40 H 11.122671 10.213497 12.353341 11.538134 12.548131 41 H 11.112811 9.389160 12.037407 10.459189 11.743941 42 H 9.189186 8.638970 10.351608 9.865109 10.663640 43 H 2.908086 4.307776 4.241076 5.305479 5.281290 44 H 9.823973 8.504144 10.603840 9.388769 10.407382 45 H 1.080621 3.394007 2.125333 3.863551 3.378814 46 H 3.383140 1.079584 3.861669 2.140835 3.386958 47 H 2.140117 3.862378 1.080218 3.399824 2.152151 48 H 3.863337 2.141622 3.399978 1.080356 2.150882 31 32 33 34 35 31 C 0.000000 32 H 9.764245 0.000000 33 H 8.371120 3.318626 0.000000 34 H 9.910797 2.561179 1.772613 0.000000 35 H 8.163240 3.051395 4.246437 4.686718 0.000000 36 H 9.900105 2.502384 4.719997 4.512772 1.770725 37 H 8.970856 2.478118 4.894917 4.821612 1.768287 38 H 8.714329 4.021780 2.545182 3.482324 3.454637 39 H 10.416927 4.278813 4.487999 4.651798 3.448864 40 H 13.901424 4.516183 6.118423 4.701594 6.455627 41 H 12.881958 5.766362 6.551579 6.204082 5.486736 42 H 11.964973 4.685949 3.630209 2.540512 6.708262 43 H 6.614180 5.154575 4.596361 5.166518 5.904797 44 H 11.433619 6.842565 4.767268 5.174722 7.103010 45 H 4.570258 6.834458 5.858473 6.893845 6.665212 46 H 4.584524 5.546377 4.580549 6.000813 3.685649 47 H 2.667771 8.937530 7.673769 8.976818 8.131876 48 H 2.667351 8.015419 6.768706 8.332162 5.953026 36 37 38 39 40 36 H 0.000000 37 H 1.767678 0.000000 38 H 3.935560 4.792842 0.000000 39 H 3.062278 4.609424 2.380731 0.000000 40 H 4.977122 6.181371 5.966349 4.938713 0.000000 41 H 4.436847 6.201845 4.705441 2.493247 4.286163 42 H 6.206878 6.988938 4.556942 5.337520 4.234205 43 H 6.830282 5.665705 6.565648 8.234462 9.341334 44 H 7.102167 8.264603 3.738221 4.568632 6.585421 45 H 7.989926 6.770216 7.381697 9.192348 11.158630 46 H 5.410903 4.802460 4.451651 5.925607 9.461379 47 H 9.690553 8.521893 8.767134 10.624949 13.251747 48 H 7.718422 7.075202 6.510522 7.982182 11.878143 41 42 43 44 45 41 H 0.000000 42 H 6.127804 0.000000 43 H 10.392916 7.469113 0.000000 44 H 5.467769 4.156336 9.292065 0.000000 45 H 11.550230 9.157806 2.244035 10.207115 0.000000 46 H 8.379021 8.122432 4.776644 7.799240 4.282110 47 H 13.082077 11.137375 4.688564 11.499697 2.448234 48 H 10.402856 10.324367 6.323717 9.442883 4.943874 46 47 48 46 H 0.000000 47 H 4.941885 0.000000 48 H 2.473587 4.291381 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900899 0.0620266 0.0603177 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3736001941 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3337843078 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125083.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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 1457. Iteration 1 A*A^-1 deviation from orthogonality is 4.27D-15 for 1295 811. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 229. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 2599 2148. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55927188 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 0.000000657 -0.000003255 -0.000002022 2 9 0.000000408 -0.000003330 -0.000000788 3 9 0.000000126 0.000000025 -0.000000523 4 8 -0.000000226 0.000001360 0.000000630 5 7 -0.000000583 -0.000001703 0.000003032 6 7 0.000000289 0.000000124 -0.000001407 7 7 -0.000000785 -0.000000194 0.000003914 8 7 -0.000000976 -0.000002254 0.000005109 9 7 -0.000000418 0.000004787 0.000000376 10 6 0.000000019 -0.000000320 0.000000053 11 6 0.000000415 -0.000000593 -0.000001874 12 6 -0.000000158 -0.000001821 0.000001338 13 6 0.000000053 -0.000000203 -0.000000118 14 6 0.000000605 0.000001022 -0.000003091 15 6 0.000000448 -0.000001039 -0.000001722 16 6 0.000000190 -0.000001717 -0.000000612 17 6 -0.000000116 0.000001412 0.000000169 18 6 0.000000324 -0.000000662 -0.000001365 19 6 0.000000276 -0.000001693 -0.000000703 20 6 -0.000000128 0.000001509 0.000000025 21 6 -0.000000577 -0.000002878 0.000003642 22 6 0.000000516 -0.000002491 -0.000001616 23 6 0.000000085 -0.000000054 -0.000000371 24 6 0.000000199 0.000000497 -0.000001003 25 6 -0.000001073 -0.000000486 0.000005178 26 6 0.000000206 -0.000000207 -0.000001019 27 6 -0.000000040 0.000002313 -0.000000568 28 6 0.000000090 0.000000900 -0.000000666 29 6 -0.000000188 0.000003425 -0.000000232 30 6 -0.000000133 0.000002730 -0.000000295 31 6 -0.000000231 0.000003890 0.000000067 32 1 0.000000635 -0.000001809 -0.000002370 33 1 -0.000000250 -0.000001628 0.000001647 34 1 0.000000049 -0.000003153 0.000000770 35 1 0.000000403 0.000002193 -0.000002578 36 1 0.000000603 0.000001335 -0.000003181 37 1 0.000000903 0.000000724 -0.000004421 38 1 -0.000000505 0.000001451 0.000001898 39 1 -0.000000275 0.000002613 0.000000465 40 1 0.000000418 -0.000002906 -0.000001021 41 1 -0.000000237 0.000002777 0.000000234 42 1 -0.000000375 -0.000004179 0.000003046 43 1 0.000000593 -0.000003409 -0.000001691 44 1 -0.000001365 0.000000450 0.000006195 45 1 0.000000397 -0.000001610 -0.000001340 46 1 -0.000000073 0.000002853 -0.000000549 47 1 0.000000140 0.000000353 -0.000000711 48 1 -0.000000337 0.000004851 0.000000070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006195 RMS 0.000001820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000074 RMS 0.000000018 Search for a local minimum. Step number 59 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 59 DE= 9.09D-13 DEPred=-3.51D-11 R=-2.59D-02 Trust test=-2.59D-02 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00098 0.00203 0.00308 0.00396 0.00623 Eigenvalues --- 0.00830 0.00994 0.01284 0.01437 0.01610 Eigenvalues --- 0.01762 0.01870 0.01937 0.02121 0.02123 Eigenvalues --- 0.02180 0.02189 0.02201 0.02228 0.02233 Eigenvalues --- 0.02239 0.02244 0.02256 0.02270 0.02286 Eigenvalues --- 0.02302 0.02316 0.02320 0.02334 0.02503 Eigenvalues --- 0.02539 0.02576 0.03224 0.03349 0.04031 Eigenvalues --- 0.04781 0.04997 0.05148 0.05287 0.05608 Eigenvalues --- 0.05672 0.05750 0.06028 0.06465 0.06598 Eigenvalues --- 0.07643 0.08218 0.08572 0.09422 0.12637 Eigenvalues --- 0.14728 0.15445 0.15589 0.15983 0.15990 Eigenvalues --- 0.16001 0.16002 0.16003 0.16004 0.16015 Eigenvalues --- 0.16032 0.16053 0.16084 0.16533 0.17221 Eigenvalues --- 0.18104 0.19716 0.20532 0.21894 0.22189 Eigenvalues --- 0.22613 0.22874 0.23097 0.23951 0.24072 Eigenvalues --- 0.24349 0.24647 0.24746 0.24968 0.25076 Eigenvalues --- 0.25270 0.25856 0.26456 0.27222 0.28002 Eigenvalues --- 0.28695 0.29508 0.29976 0.30519 0.32098 Eigenvalues --- 0.33230 0.33718 0.34170 0.34647 0.34964 Eigenvalues --- 0.35014 0.35065 0.35355 0.35455 0.35879 Eigenvalues --- 0.35934 0.35952 0.35993 0.36028 0.36064 Eigenvalues --- 0.36146 0.36325 0.36457 0.36509 0.36902 Eigenvalues --- 0.37646 0.41735 0.42161 0.42547 0.42986 Eigenvalues --- 0.43542 0.45018 0.45491 0.46429 0.46702 Eigenvalues --- 0.47030 0.47400 0.47961 0.48176 0.48353 Eigenvalues --- 0.48593 0.49687 0.50131 0.52014 0.52514 Eigenvalues --- 0.53570 0.53846 0.55931 0.57528 0.61983 Eigenvalues --- 0.65721 0.66566 1.28814 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-8.03595137D-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: 0.72762 0.27238 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001043 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29424 0.00000 0.00000 -0.00000 0.00000 3.29424 R2 3.23197 -0.00000 -0.00000 0.00000 -0.00000 3.23197 R3 2.55482 0.00000 0.00000 -0.00000 0.00000 2.55482 R4 2.53272 -0.00000 0.00000 -0.00000 -0.00000 2.53272 R5 2.65782 0.00000 0.00000 -0.00000 -0.00000 2.65782 R6 1.83609 0.00000 -0.00000 0.00000 0.00000 1.83609 R7 2.55153 0.00000 0.00000 -0.00000 0.00000 2.55153 R8 2.73095 0.00000 0.00000 -0.00000 -0.00000 2.73095 R9 2.53005 -0.00000 -0.00000 0.00000 0.00000 2.53005 R10 2.44772 -0.00000 -0.00000 0.00000 -0.00000 2.44772 R11 2.59991 -0.00000 0.00000 -0.00000 0.00000 2.59991 R12 2.49500 0.00000 -0.00000 0.00000 0.00000 2.49500 R13 2.49655 -0.00000 -0.00000 0.00000 -0.00000 2.49655 R14 2.55513 0.00000 0.00000 -0.00000 0.00000 2.55513 R15 2.19128 -0.00000 -0.00000 0.00000 -0.00000 2.19128 R16 2.93565 -0.00000 0.00000 -0.00000 -0.00000 2.93565 R17 2.91671 0.00000 -0.00000 0.00000 -0.00000 2.91671 R18 2.88452 0.00000 -0.00000 0.00000 0.00000 2.88452 R19 2.88375 -0.00000 -0.00000 0.00000 -0.00000 2.88375 R20 2.83490 -0.00000 -0.00000 0.00000 0.00000 2.83490 R21 2.06058 0.00000 -0.00000 0.00000 0.00000 2.06058 R22 2.05696 -0.00000 0.00000 -0.00000 -0.00000 2.05696 R23 2.05125 -0.00000 -0.00000 -0.00000 -0.00000 2.05125 R24 2.62683 -0.00000 -0.00000 0.00000 0.00000 2.62683 R25 2.63089 -0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 -0.00000 -0.00000 0.00000 -0.00000 2.05412 R27 2.05731 -0.00000 0.00000 -0.00000 -0.00000 2.05731 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 0.00000 -0.00000 -0.00000 2.60848 R30 2.62327 0.00000 -0.00000 0.00000 0.00000 2.62327 R31 2.04019 0.00000 0.00000 -0.00000 0.00000 2.04019 R32 2.58624 0.00000 0.00000 0.00000 0.00000 2.58624 R33 2.77128 0.00000 -0.00000 0.00000 0.00000 2.77128 R34 2.61400 -0.00000 -0.00000 0.00000 -0.00000 2.61400 R35 2.03880 -0.00000 -0.00000 0.00000 -0.00000 2.03880 R36 2.61176 -0.00000 0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 0.00000 -0.00000 0.00000 0.00000 2.04013 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 -0.00000 -0.00000 -0.00000 -0.00000 2.03388 R40 2.64394 -0.00000 0.00000 -0.00000 0.00000 2.64394 R41 2.64322 -0.00000 -0.00000 0.00000 -0.00000 2.64322 R42 2.03536 0.00000 0.00000 0.00000 0.00000 2.03536 R43 2.60995 0.00000 0.00000 -0.00000 -0.00000 2.60995 R44 2.04208 0.00000 0.00000 -0.00000 -0.00000 2.04208 R45 2.61162 0.00000 0.00000 -0.00000 0.00000 2.61162 R46 2.04012 -0.00000 -0.00000 -0.00000 -0.00000 2.04012 R47 2.64376 0.00000 -0.00000 0.00000 0.00000 2.64376 R48 2.04132 0.00000 -0.00000 0.00000 0.00000 2.04132 R49 2.64143 0.00000 -0.00000 0.00000 -0.00000 2.64143 R50 2.04158 0.00000 -0.00000 0.00000 0.00000 2.04158 R51 2.69603 0.00000 0.00000 -0.00000 0.00000 2.69603 A1 1.56030 0.00000 -0.00000 0.00000 -0.00000 1.56030 A2 1.86446 0.00000 0.00000 -0.00000 0.00000 1.86446 A3 2.09305 0.00000 -0.00000 0.00000 -0.00000 2.09305 A4 1.91283 0.00000 -0.00000 0.00000 0.00000 1.91283 A5 2.26839 -0.00000 0.00000 -0.00000 -0.00000 2.26839 A6 1.95332 -0.00000 0.00000 -0.00000 -0.00000 1.95332 A7 1.79044 -0.00000 0.00000 -0.00000 -0.00000 1.79044 A8 1.79170 0.00000 -0.00000 0.00000 0.00000 1.79170 A9 1.87202 0.00000 -0.00000 0.00000 -0.00000 1.87202 A10 1.89700 0.00000 -0.00000 0.00000 -0.00000 1.89700 A11 1.92941 -0.00000 -0.00000 0.00000 0.00000 1.92941 A12 1.92145 -0.00000 0.00000 -0.00000 0.00000 1.92145 A13 1.91215 0.00000 0.00000 -0.00000 0.00000 1.91215 A14 1.93090 -0.00000 -0.00000 -0.00000 -0.00000 1.93090 A15 1.93901 0.00000 -0.00000 0.00000 -0.00000 1.93901 A16 1.94823 -0.00000 -0.00000 0.00000 0.00000 1.94823 A17 1.85396 -0.00000 0.00000 -0.00000 -0.00000 1.85396 A18 1.92368 -0.00000 0.00000 -0.00000 -0.00000 1.92368 A19 1.91271 -0.00000 -0.00000 0.00000 0.00000 1.91271 A20 1.88398 0.00000 -0.00000 0.00000 -0.00000 1.88398 A21 1.92838 0.00000 -0.00000 0.00000 -0.00000 1.92838 A22 1.90165 -0.00000 -0.00000 0.00000 -0.00000 1.90165 A23 1.88102 -0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89118 0.00000 -0.00000 0.00000 0.00000 1.89118 A25 1.95426 -0.00000 0.00000 -0.00000 -0.00000 1.95426 A26 1.90677 0.00000 0.00000 -0.00000 -0.00000 1.90677 A27 2.13823 0.00000 -0.00000 0.00000 0.00000 2.13823 A28 2.11114 -0.00000 0.00000 -0.00000 0.00000 2.11114 A29 2.03381 -0.00000 -0.00000 -0.00000 -0.00000 2.03381 A30 1.91715 -0.00000 0.00000 -0.00000 0.00000 1.91715 A31 1.93000 0.00000 0.00000 -0.00000 -0.00000 1.93000 A32 1.92166 0.00000 0.00000 -0.00000 0.00000 1.92166 A33 1.90157 -0.00000 -0.00000 0.00000 0.00000 1.90157 A34 1.89802 -0.00000 -0.00000 0.00000 -0.00000 1.89802 A35 1.89490 -0.00000 -0.00000 0.00000 0.00000 1.89490 A36 1.98687 0.00000 -0.00000 0.00000 0.00000 1.98687 A37 2.11705 0.00000 -0.00000 -0.00000 -0.00000 2.11705 A38 2.17925 -0.00000 0.00000 -0.00000 0.00000 2.17925 A39 2.07531 -0.00000 0.00000 0.00000 0.00000 2.07531 A40 2.04814 -0.00000 -0.00000 0.00000 -0.00000 2.04814 A41 2.15970 0.00000 0.00000 -0.00000 0.00000 2.15970 A42 2.12927 -0.00000 -0.00000 0.00000 0.00000 2.12927 A43 2.06000 0.00000 0.00000 -0.00000 0.00000 2.06000 A44 2.09390 -0.00000 -0.00000 -0.00000 -0.00000 2.09390 A45 2.00005 0.00000 -0.00000 0.00000 -0.00000 2.00005 A46 2.07569 -0.00000 0.00000 0.00000 0.00000 2.07569 A47 2.20744 0.00000 0.00000 -0.00000 -0.00000 2.20744 A48 2.04397 0.00000 -0.00000 0.00000 0.00000 2.04397 A49 2.11345 -0.00000 -0.00000 0.00000 0.00000 2.11345 A50 2.12576 -0.00000 0.00000 -0.00000 -0.00000 2.12576 A51 2.06680 -0.00000 0.00000 -0.00000 0.00000 2.06680 A52 2.12230 -0.00000 -0.00000 -0.00000 -0.00000 2.12230 A53 2.09408 0.00000 -0.00000 0.00000 -0.00000 2.09408 A54 1.92593 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000071 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-3.909639D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746893 -1.564128 2.599595 2 9 0 -3.557588 -0.955822 1.729732 3 9 0 -6.923196 -0.957231 -1.512983 4 8 0 -0.782842 0.323490 -1.210052 5 7 0 -2.190907 1.985913 0.815894 6 7 0 1.565312 -1.041174 0.233474 7 7 0 -1.983123 2.729349 -0.291896 8 7 0 -3.806835 3.454472 0.811465 9 7 0 8.667545 0.760199 -1.745540 10 6 0 -1.504057 -0.181385 -0.113205 11 6 0 -0.862953 -1.542765 0.272712 12 6 0 -1.381221 0.814030 1.059963 13 6 0 -2.968625 -0.393987 -0.487101 14 6 0 -0.774572 -2.470490 -0.935692 15 6 0 0.493556 -1.360722 0.886902 16 6 0 -3.929622 -0.773403 0.442840 17 6 0 -3.407217 -0.212890 -1.795948 18 6 0 2.658499 -0.932428 1.061715 19 6 0 -5.260531 -0.969400 0.133596 20 6 0 -4.733930 -0.399036 -2.159551 21 6 0 -3.286718 2.421433 1.449948 22 6 0 2.399189 -1.179552 2.382587 23 6 0 -5.637089 -0.774504 -1.183089 24 6 0 3.955959 -0.572925 0.480366 25 6 0 -2.977234 3.597040 -0.246677 26 6 0 5.120935 -0.527756 1.253872 27 6 0 4.037549 -0.266587 -0.881966 28 6 0 6.333088 -0.184558 0.687827 29 6 0 5.244997 0.077229 -1.459732 30 6 0 6.401471 0.120414 -0.675832 31 6 0 7.651561 0.473537 -1.265735 32 1 0 -1.516165 -1.984544 1.025799 33 1 0 -0.338951 1.115953 1.145655 34 1 0 -1.705548 0.376905 1.999108 35 1 0 -0.101740 -2.047461 -1.677247 36 1 0 -1.756313 -2.606964 -1.386016 37 1 0 -0.393777 -3.444127 -0.632796 38 1 0 -1.027187 1.259521 -1.300498 39 1 0 -2.679518 0.075302 -2.539575 40 1 0 -5.971721 -1.259401 0.891292 41 1 0 -5.066862 -0.257676 -3.176750 42 1 0 -3.654086 1.967707 2.355127 43 1 0 3.073911 -1.158350 3.220850 44 1 0 -3.099296 4.356417 -1.000674 45 1 0 5.085758 -0.766890 2.307115 46 1 0 3.138019 -0.301567 -1.477889 47 1 0 7.227688 -0.153321 1.292464 48 1 0 5.299090 0.312946 -2.512671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433425 0.000000 3 F 8.724213 4.673598 0.000000 4 O 4.518474 4.240069 6.279806 0.000000 5 N 4.941159 3.369974 6.039895 2.975022 0.000000 6 N 2.557699 5.337619 8.666714 3.075695 4.859182 7 N 5.852150 4.488475 6.283808 2.841099 1.350211 8 N 7.008580 4.511766 5.880297 4.799387 2.183554 9 N 9.328421 12.824825 15.686773 9.475615 11.223605 10 C 3.786561 2.865861 5.650521 1.406457 2.456048 11 C 2.829566 3.119049 6.344928 2.384935 3.809210 12 C 3.543300 2.884015 6.361675 2.398260 1.445155 13 C 4.970110 2.361542 4.124113 2.411448 2.822511 14 C 3.954062 4.140518 6.358365 2.807430 4.993354 15 C 1.743236 4.157653 7.805797 2.977076 4.290845 16 C 5.210243 1.351953 3.580576 3.719872 3.282701 17 C 6.197038 3.606242 3.605027 2.741956 3.624343 18 C 2.533447 6.251922 9.921621 4.310578 5.665146 19 C 6.521043 2.334063 2.340048 4.850428 4.315321 20 C 7.351621 4.101257 2.350004 4.127310 4.583473 21 C 5.785880 3.399632 5.780856 4.212643 1.338844 22 C 1.710285 5.996622 10.106026 5.029067 5.791690 23 C 7.462402 3.583536 1.340257 4.976951 4.846856 24 C 3.971363 7.626330 11.066939 5.110509 6.666648 25 C 6.971947 4.997154 6.157559 4.057040 2.084010 26 C 4.692257 8.702094 12.365315 6.453690 7.744248 27 C 4.963195 8.061149 11.000595 4.867443 6.837408 28 C 6.063304 9.975264 13.459928 7.382176 8.796922 29 C 6.277350 9.419415 12.212201 6.038031 8.007135 30 C 6.748360 10.301839 13.394361 7.207010 8.918200 31 C 8.171126 11.690206 14.646904 8.435922 10.173232 32 H 2.788372 2.391903 6.061087 3.296030 4.032849 33 H 3.236640 3.872082 7.397211 2.524756 2.072514 34 H 3.184755 2.297559 6.429506 3.339602 2.055353 35 H 4.386932 4.974140 6.909981 2.510693 5.181552 36 H 4.820647 3.959640 5.425350 3.092922 5.111927 37 H 3.909460 4.667215 7.042208 3.831388 5.900315 38 H 5.131383 4.526916 6.302544 0.971617 2.522103 39 H 6.390547 4.478974 4.486515 2.329508 3.892088 40 H 6.939088 2.573554 2.603296 5.817702 4.983202 41 H 8.298960 5.180626 2.589107 4.749577 5.407959 42 H 5.648207 2.991229 5.848471 4.863948 2.123785 43 H 2.442463 6.800091 11.063082 6.058324 6.586996 44 H 7.925148 5.990412 6.566546 4.655567 3.121599 45 H 4.421185 8.664669 12.603347 6.928192 7.921585 46 H 4.892589 7.453055 10.082617 3.979395 6.236302 47 H 6.760153 10.823927 14.448679 8.405862 9.670231 48 H 7.097970 9.901945 12.328707 6.219874 8.365299 6 7 8 9 10 6 N 0.000000 7 N 5.204253 0.000000 8 N 7.028859 2.251474 0.000000 9 N 7.589674 10.928283 13.015665 0.000000 10 C 3.206313 2.955301 4.401961 10.344689 0.000000 11 C 2.479839 4.452474 5.824867 10.010364 1.553481 12 C 3.578675 2.420384 3.594063 10.433189 1.543458 13 C 4.636234 3.280937 4.147229 11.760794 1.526420 14 C 2.980763 5.377117 6.881304 10.012331 2.539416 15 C 1.295276 4.924651 6.456404 8.845459 2.526165 16 C 5.505436 4.074060 4.245691 12.877483 2.557936 17 C 5.434211 3.598192 4.517504 12.114014 2.540598 18 C 1.375815 6.065107 7.817164 6.845021 4.389917 19 C 6.826951 4.960160 4.705676 14.160296 3.846164 20 C 6.768999 4.565289 4.953380 13.457888 3.829750 21 C 6.083720 2.197316 1.321118 12.485001 3.520794 22 C 2.309369 6.452676 7.902995 7.752184 4.739266 23 C 7.345226 5.140300 5.021187 14.397716 4.310267 24 C 2.448552 6.839159 8.751601 5.378748 5.506124 25 C 6.509861 1.320299 1.352119 12.078706 4.057654 26 C 3.734604 7.966540 9.785649 4.820140 6.773432 27 C 2.820664 6.750726 8.845809 4.820468 5.595323 28 C 4.865380 8.866233 10.773851 3.501932 7.877976 29 C 4.202124 7.787381 9.924704 3.501710 6.886925 30 C 5.056141 8.789503 10.841472 2.586251 7.931267 31 C 6.448597 9.943048 12.020631 1.159574 9.251086 32 H 3.318618 4.916824 5.905591 10.905131 2.132806 33 H 3.018524 2.715309 4.196018 9.465862 2.150647 34 H 3.978308 3.295412 3.911179 11.034961 2.194117 35 H 2.728100 5.317585 7.084679 9.208039 2.809797 36 H 4.013432 5.452043 6.765691 10.960103 2.750839 37 H 3.219105 6.383889 7.831061 10.050976 3.485424 38 H 3.790425 2.022742 4.123668 9.717779 1.926987 39 H 5.191811 3.546969 4.890716 11.395412 2.708296 40 H 7.568832 5.763591 5.187842 15.011322 4.704377 41 H 7.498615 5.172441 5.592278 13.846241 4.699438 42 H 6.387244 3.221637 2.148650 13.042091 3.915850 43 H 3.348734 7.281977 8.627162 7.722344 5.747015 44 H 7.239867 2.096559 2.144287 12.326644 4.891220 45 H 4.094967 8.303470 9.956659 5.620073 7.044602 46 H 2.439096 6.067877 8.220703 5.636901 4.840007 47 H 5.828571 9.780543 11.619304 3.483845 8.844210 48 H 4.828670 7.987582 10.190041 3.483535 7.230810 11 12 13 14 15 11 C 0.000000 12 C 2.538276 0.000000 13 C 2.516121 2.524393 0.000000 14 C 1.526016 3.890852 3.054009 0.000000 15 C 1.500162 2.876506 3.848267 2.482254 0.000000 16 C 3.166278 3.065148 1.390058 3.838593 4.484043 17 C 3.538531 3.649034 1.392207 3.573180 4.871472 18 C 3.660008 4.401074 5.861166 4.259254 2.213813 19 C 4.436981 4.368962 2.443194 4.849792 5.816367 20 C 4.712588 4.803900 2.431752 4.633062 6.126363 21 C 4.793265 2.523243 3.432190 5.994419 5.377006 22 C 3.901931 4.473835 6.137235 4.769723 2.429266 23 C 5.049947 5.066275 2.783863 5.155740 6.497179 24 C 4.919921 5.544823 6.994131 5.289980 3.574091 25 C 5.581895 3.464060 3.998271 6.491639 6.157174 26 C 6.148156 6.641988 8.275860 6.582203 4.716050 27 C 5.193922 5.856781 7.018449 5.293069 4.109247 28 C 7.334852 7.787569 9.377963 7.640689 5.960128 29 C 6.552312 7.127306 8.284421 6.557491 5.490954 30 C 7.512507 8.004023 9.386103 7.633865 6.288033 31 C 8.884213 9.333593 10.683971 8.931738 7.696453 32 H 1.090410 2.802034 2.632181 2.152568 2.108892 33 H 2.846996 1.088497 3.443979 4.169453 2.625632 34 H 2.715795 1.085477 2.893246 4.193736 3.015362 35 H 2.153254 4.161432 3.517023 1.086995 2.720450 36 H 2.163790 4.222168 2.678622 1.088683 3.432373 37 H 2.157602 4.687470 3.994299 1.088448 2.727163 38 H 3.217883 2.428081 2.676730 3.756312 3.736717 39 H 3.718469 3.897174 2.125198 3.561224 4.885828 40 H 5.153877 5.039867 3.415772 5.640476 6.466073 41 H 5.587763 5.716839 3.414000 5.323781 6.974829 42 H 4.944723 2.859080 3.758419 6.230464 5.516979 43 H 4.933375 5.329908 7.130596 5.814583 3.485183 44 H 6.436078 4.443705 4.779872 7.212158 7.011221 45 H 6.334661 6.773219 8.533450 6.910970 4.843341 46 H 4.540149 5.301771 6.187189 4.506281 3.702327 47 H 8.272177 8.666206 10.353239 8.623810 6.853526 48 H 7.012332 7.592190 8.541534 6.864674 6.119757 16 17 18 19 20 16 C 0.000000 17 C 2.366274 0.000000 18 C 6.619035 6.743655 0.000000 19 C 1.380350 2.780327 7.973318 0.000000 20 C 2.749455 1.388173 8.081402 2.420981 0.000000 21 C 3.410948 4.182107 6.837010 4.138413 4.803952 22 C 6.631849 7.218652 1.368581 7.985828 8.492444 23 C 2.357773 2.379777 8.595398 1.383271 1.382083 24 C 7.888218 7.715412 1.466497 9.231529 9.083698 25 C 4.525842 4.135298 7.347752 5.119612 4.765889 26 C 9.090142 9.062556 2.502853 10.451072 10.430071 27 C 8.092452 7.500852 2.474474 9.379744 8.865021 28 C 10.282508 10.052039 3.768516 11.633364 11.429455 29 C 9.408346 8.663603 3.750610 10.677090 10.014766 30 C 10.429852 9.878062 4.258802 11.740748 11.245817 31 C 11.772760 11.092740 5.685459 13.067606 12.448320 32 H 2.762513 3.831069 4.305351 3.980807 4.797322 33 H 4.117830 4.453438 3.631476 5.440120 5.703983 34 H 2.948166 4.200712 4.651662 4.234451 5.202656 35 H 4.557485 3.782316 4.045260 5.572656 4.940354 36 H 3.380818 2.936855 5.318460 4.155765 3.786754 37 H 4.559820 4.568877 4.300742 5.513341 5.517289 38 H 3.949194 2.842183 4.895812 4.994588 4.150750 39 H 3.343331 1.079621 6.517609 3.859906 2.142434 40 H 2.146503 3.859162 8.638093 1.078886 3.402940 41 H 3.828933 2.159408 8.837482 3.391526 1.079593 42 H 3.353572 4.695463 7.066287 4.017768 5.210553 43 H 7.544203 8.250284 2.210310 8.889869 9.512500 44 H 5.393351 4.648209 8.085638 5.858484 5.160365 45 H 9.206119 9.448421 2.733132 10.574067 10.794104 46 H 7.339167 6.553559 2.660360 8.577793 7.902008 47 H 11.206780 11.074432 4.640878 12.568396 12.452192 48 H 9.751119 8.751570 4.615184 10.961421 10.064447 21 22 23 24 25 21 C 0.000000 22 C 6.794590 0.000000 23 C 4.761422 8.801130 0.000000 24 C 7.897002 2.531792 9.738290 0.000000 25 C 2.087192 7.657335 5.202124 8.123199 0.000000 26 C 8.912058 3.017736 11.033347 1.399114 9.211185 27 C 8.142983 3.764975 9.692641 1.398731 8.033579 28 C 9.995634 4.397475 12.129861 2.417564 10.092367 29 C 9.314059 4.943838 10.918873 2.418326 9.025832 30 C 10.182075 5.202124 12.082431 2.792498 10.011554 31 C 11.437447 6.605329 13.347385 4.219174 11.125019 32 H 4.767326 4.221242 4.829638 5.677526 5.908299 33 H 3.238240 3.781105 6.088279 4.662743 3.880067 34 H 2.642304 4.406640 5.187402 5.938132 4.126742 35 H 6.316205 4.846666 5.701289 4.826435 6.494258 36 H 5.972403 5.788615 4.296454 6.344347 6.424827 37 H 6.863798 4.692706 5.909486 5.329459 7.510084 38 H 3.744392 5.590550 5.040063 5.600097 3.221369 39 H 4.667903 7.183008 3.362953 7.319139 4.212916 40 H 4.590193 8.503086 2.156423 9.959866 5.817813 41 H 5.634969 9.354037 2.137044 9.740902 5.273586 42 H 1.077114 6.822619 4.896019 8.239073 3.143602 43 H 7.510562 1.076283 9.768498 2.937854 8.441199 44 H 3.128074 8.504514 5.727131 8.733185 1.077064 45 H 8.999916 2.719124 11.276570 2.156636 9.517225 46 H 7.567312 4.027406 8.792787 2.139492 7.356041 47 H 10.826213 5.055286 13.115515 3.397025 10.980646 48 H 9.688353 5.882221 11.070247 3.398094 9.187902 26 27 28 29 30 26 C 0.000000 27 C 2.409095 0.000000 28 C 1.381126 2.782172 0.000000 29 C 2.782992 1.382010 2.421670 0.000000 30 C 2.404923 2.404244 1.399017 1.397783 0.000000 31 C 3.708784 3.708928 2.447011 2.446681 1.426677 32 H 6.798922 6.118389 8.060084 7.492802 8.367518 33 H 5.702968 5.017611 6.813006 6.248797 7.052816 34 H 6.926373 6.457385 8.164213 7.769391 8.540775 35 H 6.178778 4.575773 7.104295 5.757536 6.927790 36 H 7.654322 6.268992 8.695245 7.498577 8.630897 37 H 6.517421 5.458525 7.590754 6.699219 7.673539 38 H 6.893372 5.306197 7.759669 6.384627 7.541402 39 H 8.694882 6.927015 9.576571 7.997749 9.270380 40 H 11.122670 10.213501 12.353341 11.538139 12.548134 41 H 11.112811 9.389165 12.037407 10.459194 11.743944 42 H 9.189182 8.638986 10.351608 9.865127 10.663650 43 H 2.908084 4.307777 4.241075 5.305480 5.281290 44 H 9.823967 8.504165 10.603837 9.388792 10.407393 45 H 1.080621 3.394007 2.125333 3.863551 3.378814 46 H 3.383140 1.079584 3.861669 2.140834 3.386958 47 H 2.140117 3.862378 1.080218 3.399824 2.152151 48 H 3.863337 2.141622 3.399978 1.080356 2.150882 31 32 33 34 35 31 C 0.000000 32 H 9.764246 0.000000 33 H 8.371129 3.318626 0.000000 34 H 9.910803 2.561179 1.772613 0.000000 35 H 8.163238 3.051395 4.246438 4.686719 0.000000 36 H 9.900103 2.502384 4.719998 4.512772 1.770725 37 H 8.970851 2.478118 4.894918 4.821612 1.768287 38 H 8.714337 4.021780 2.545181 3.482324 3.454637 39 H 10.416931 4.278814 4.487998 4.651798 3.448865 40 H 13.901427 4.516183 6.118423 4.701594 6.455626 41 H 12.881962 5.766363 6.551579 6.204082 5.486736 42 H 11.964984 4.685948 3.630210 2.540512 6.708261 43 H 6.614180 5.154575 4.596359 5.166516 5.904798 44 H 11.433633 6.842565 4.767268 5.174722 7.103010 45 H 4.570258 6.834459 5.858460 6.893835 6.665218 46 H 4.584524 5.546376 4.580575 6.000831 3.685638 47 H 2.667771 8.937530 7.673763 8.976814 8.131880 48 H 2.667351 8.015418 6.768728 8.332178 5.953018 36 37 38 39 40 36 H 0.000000 37 H 1.767678 0.000000 38 H 3.935561 4.792842 0.000000 39 H 3.062279 4.609425 2.380731 0.000000 40 H 4.977120 6.181370 5.966350 4.938713 0.000000 41 H 4.436848 6.201846 4.705442 2.493247 4.286163 42 H 6.206875 6.988937 4.556942 5.337517 4.234203 43 H 6.830282 5.665706 6.565646 8.234461 9.341334 44 H 7.102166 8.264603 3.738221 4.568630 6.585422 45 H 7.989932 6.770227 7.381687 9.192344 11.158627 46 H 5.410894 4.802442 4.451675 5.925617 9.461386 47 H 9.690556 8.521899 8.767129 10.624948 13.251745 48 H 7.718415 7.075187 6.510542 7.982192 11.878149 41 42 43 44 45 41 H 0.000000 42 H 6.127800 0.000000 43 H 10.392916 7.469113 0.000000 44 H 5.467767 4.156336 9.292062 0.000000 45 H 11.550228 9.157794 2.244032 10.207098 0.000000 46 H 8.379029 8.122457 4.776645 7.799273 4.282110 47 H 13.082077 11.137370 4.688562 11.499688 2.448234 48 H 10.402864 10.324391 6.323717 9.442917 4.943874 46 47 48 46 H 0.000000 47 H 4.941885 0.000000 48 H 2.473587 4.291381 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900902 0.0620265 0.0603177 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3734551959 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3336393088 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125083.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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3287. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2630 655. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 238. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 3326 2775. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55927188 A.U. after 3 cycles NFock= 3 Conv=0.49D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000649 -0.000003248 -0.000002022 2 9 0.000000400 -0.000003326 -0.000000824 3 9 0.000000112 0.000000025 -0.000000523 4 8 -0.000000233 0.000001386 0.000000624 5 7 -0.000000489 -0.000001723 0.000002928 6 7 0.000000321 0.000000160 -0.000001393 7 7 -0.000000851 -0.000000163 0.000003966 8 7 -0.000000934 -0.000002115 0.000005061 9 7 -0.000000437 0.000004797 0.000000389 10 6 0.000000031 -0.000000286 0.000000021 11 6 0.000000436 -0.000000617 -0.000001852 12 6 -0.000000171 -0.000001813 0.000001349 13 6 0.000000050 -0.000000205 -0.000000150 14 6 0.000000595 0.000001017 -0.000003093 15 6 0.000000425 -0.000001066 -0.000001703 16 6 0.000000247 -0.000001727 -0.000000515 17 6 -0.000000139 0.000001406 0.000000138 18 6 0.000000346 -0.000000673 -0.000001346 19 6 0.000000246 -0.000001693 -0.000000683 20 6 -0.000000089 0.000001514 0.000000025 21 6 -0.000000609 -0.000002888 0.000003652 22 6 0.000000527 -0.000002486 -0.000001674 23 6 0.000000082 -0.000000043 -0.000000428 24 6 0.000000185 0.000000484 -0.000000971 25 6 -0.000001089 -0.000000584 0.000005181 26 6 0.000000201 -0.000000224 -0.000001041 27 6 -0.000000052 0.000002322 -0.000000544 28 6 0.000000070 0.000000855 -0.000000578 29 6 -0.000000268 0.000003452 -0.000000292 30 6 -0.000000182 0.000002713 -0.000000236 31 6 -0.000000093 0.000003919 -0.000000009 32 1 0.000000629 -0.000001808 -0.000002373 33 1 -0.000000243 -0.000001633 0.000001647 34 1 0.000000039 -0.000003160 0.000000794 35 1 0.000000409 0.000002199 -0.000002585 36 1 0.000000593 0.000001335 -0.000003185 37 1 0.000000904 0.000000723 -0.000004417 38 1 -0.000000507 0.000001423 0.000001901 39 1 -0.000000276 0.000002604 0.000000474 40 1 0.000000409 -0.000002904 -0.000001008 41 1 -0.000000234 0.000002769 0.000000245 42 1 -0.000000388 -0.000004198 0.000003097 43 1 0.000000585 -0.000003415 -0.000001691 44 1 -0.000001366 0.000000433 0.000006214 45 1 0.000000407 -0.000001633 -0.000001360 46 1 -0.000000066 0.000002879 -0.000000550 47 1 0.000000152 0.000000332 -0.000000724 48 1 -0.000000331 0.000004882 0.000000065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006214 RMS 0.000001821 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 0.000000025 Search for a local minimum. Step number 60 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 60 DE= -4.55D-13 DEPred=-3.91D-12 R= 1.16D-01 Trust test= 1.16D-01 RLast= 3.12D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00088 0.00249 0.00328 0.00381 0.00632 Eigenvalues --- 0.00827 0.00992 0.01246 0.01442 0.01610 Eigenvalues --- 0.01760 0.01871 0.01942 0.02121 0.02123 Eigenvalues --- 0.02180 0.02186 0.02198 0.02229 0.02232 Eigenvalues --- 0.02239 0.02243 0.02256 0.02272 0.02286 Eigenvalues --- 0.02302 0.02316 0.02320 0.02334 0.02497 Eigenvalues --- 0.02538 0.02573 0.03229 0.03345 0.03994 Eigenvalues --- 0.04763 0.04986 0.05161 0.05284 0.05606 Eigenvalues --- 0.05670 0.05749 0.06032 0.06448 0.06585 Eigenvalues --- 0.07646 0.08240 0.08633 0.09403 0.12649 Eigenvalues --- 0.14495 0.15455 0.15592 0.15984 0.15990 Eigenvalues --- 0.16001 0.16002 0.16003 0.16005 0.16018 Eigenvalues --- 0.16035 0.16054 0.16082 0.16565 0.17226 Eigenvalues --- 0.17992 0.19768 0.20317 0.21887 0.22198 Eigenvalues --- 0.22443 0.22867 0.23116 0.23882 0.24075 Eigenvalues --- 0.24363 0.24642 0.24744 0.24970 0.25076 Eigenvalues --- 0.25273 0.25875 0.26434 0.26979 0.27799 Eigenvalues --- 0.28666 0.29502 0.29842 0.30468 0.31920 Eigenvalues --- 0.33258 0.33688 0.34178 0.34649 0.34966 Eigenvalues --- 0.35015 0.35071 0.35355 0.35446 0.35873 Eigenvalues --- 0.35935 0.35949 0.35987 0.36026 0.36069 Eigenvalues --- 0.36151 0.36325 0.36458 0.36511 0.36921 Eigenvalues --- 0.37659 0.41685 0.42164 0.42566 0.42988 Eigenvalues --- 0.43536 0.44865 0.45423 0.46411 0.46708 Eigenvalues --- 0.47088 0.47396 0.47994 0.48176 0.48352 Eigenvalues --- 0.48603 0.49888 0.50150 0.51925 0.52414 Eigenvalues --- 0.53568 0.53858 0.55979 0.57503 0.61570 Eigenvalues --- 0.65707 0.66600 1.28742 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-1.51363595D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.37393 0.62607 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 3.29424 -0.00000 -0.00000 0.00000 0.00000 3.29424 R2 3.23197 -0.00000 0.00000 -0.00000 0.00000 3.23197 R3 2.55482 0.00000 -0.00000 0.00000 0.00000 2.55482 R4 2.53272 -0.00000 0.00000 -0.00000 0.00000 2.53272 R5 2.65782 0.00000 0.00000 -0.00000 0.00000 2.65782 R6 1.83609 -0.00000 -0.00000 0.00000 0.00000 1.83609 R7 2.55153 -0.00000 -0.00000 0.00000 0.00000 2.55153 R8 2.73095 0.00000 0.00000 0.00000 0.00000 2.73095 R9 2.53005 0.00000 -0.00000 0.00000 0.00000 2.53005 R10 2.44772 0.00000 0.00000 -0.00000 -0.00000 2.44772 R11 2.59991 -0.00000 -0.00000 0.00000 -0.00000 2.59991 R12 2.49500 -0.00000 -0.00000 -0.00000 -0.00000 2.49500 R13 2.49655 0.00000 0.00000 -0.00000 -0.00000 2.49655 R14 2.55513 -0.00000 -0.00000 0.00000 0.00000 2.55514 R15 2.19128 -0.00000 0.00000 -0.00000 -0.00000 2.19128 R16 2.93565 -0.00000 0.00000 0.00000 0.00000 2.93565 R17 2.91671 0.00000 0.00000 -0.00000 0.00000 2.91671 R18 2.88452 -0.00000 -0.00000 -0.00000 -0.00000 2.88452 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83490 0.00000 -0.00000 0.00000 0.00000 2.83490 R21 2.06058 0.00000 -0.00000 -0.00000 -0.00000 2.06058 R22 2.05696 0.00000 0.00000 -0.00000 -0.00000 2.05696 R23 2.05125 0.00000 0.00000 -0.00000 -0.00000 2.05125 R24 2.62683 0.00000 -0.00000 0.00000 -0.00000 2.62683 R25 2.63089 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 -0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.05731 0.00000 0.00000 -0.00000 -0.00000 2.05731 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 0.00000 0.00000 -0.00000 0.00000 2.60848 R30 2.62327 -0.00000 -0.00000 -0.00000 -0.00000 2.62327 R31 2.04019 -0.00000 -0.00000 0.00000 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D115 3.13998 -0.00000 -0.00000 0.00000 0.00000 3.13998 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00024 -0.00000 -0.00000 0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 -0.00000 0.00000 0.00000 -3.13993 D119 3.13898 -0.00000 -0.00000 -0.00000 -0.00000 3.13897 D120 -0.00120 -0.00000 -0.00000 0.00000 -0.00000 -0.00120 D121 0.00059 -0.00000 0.00000 -0.00000 0.00000 0.00059 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 -0.00000 0.00000 -3.14159 D124 -0.00142 -0.00000 -0.00000 -0.00000 -0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000037 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-3.171700D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746894 -1.564123 2.599598 2 9 0 -3.557590 -0.955822 1.729732 3 9 0 -6.923194 -0.957233 -1.512987 4 8 0 -0.782841 0.323491 -1.210050 5 7 0 -2.190909 1.985914 0.815894 6 7 0 1.565312 -1.041173 0.233476 7 7 0 -1.983123 2.729350 -0.291896 8 7 0 -3.806838 3.454471 0.811460 9 7 0 8.667545 0.760197 -1.745544 10 6 0 -1.504056 -0.181384 -0.113203 11 6 0 -0.862952 -1.542764 0.272715 12 6 0 -1.381222 0.814031 1.059964 13 6 0 -2.968624 -0.393987 -0.487100 14 6 0 -0.774571 -2.470489 -0.935688 15 6 0 0.493557 -1.360720 0.886905 16 6 0 -3.929622 -0.773403 0.442840 17 6 0 -3.407215 -0.212891 -1.795948 18 6 0 2.658499 -0.932427 1.061717 19 6 0 -5.260531 -0.969401 0.133594 20 6 0 -4.733927 -0.399038 -2.159553 21 6 0 -3.286722 2.421432 1.449945 22 6 0 2.399190 -1.179548 2.382589 23 6 0 -5.637088 -0.774506 -1.183091 24 6 0 3.955959 -0.572925 0.480366 25 6 0 -2.977235 3.597040 -0.246679 26 6 0 5.120937 -0.527766 1.253869 27 6 0 4.037546 -0.266577 -0.881964 28 6 0 6.333091 -0.184569 0.687823 29 6 0 5.244994 0.077238 -1.459731 30 6 0 6.401471 0.120413 -0.675834 31 6 0 7.651561 0.473535 -1.265738 32 1 0 -1.516164 -1.984542 1.025802 33 1 0 -0.338953 1.115955 1.145658 34 1 0 -1.705550 0.376907 1.999109 35 1 0 -0.101740 -2.047461 -1.677244 36 1 0 -1.756312 -2.606965 -1.386011 37 1 0 -0.393776 -3.444126 -0.632791 38 1 0 -1.027187 1.259521 -1.300497 39 1 0 -2.679515 0.075301 -2.539575 40 1 0 -5.971721 -1.259403 0.891290 41 1 0 -5.066859 -0.257678 -3.176752 42 1 0 -3.654091 1.967706 2.355123 43 1 0 3.073913 -1.158344 3.220852 44 1 0 -3.099296 4.356417 -1.000677 45 1 0 5.085763 -0.766909 2.307110 46 1 0 3.138014 -0.301549 -1.477885 47 1 0 7.227693 -0.153341 1.292457 48 1 0 5.299085 0.312963 -2.512668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433427 0.000000 3 F 8.724215 4.673598 0.000000 4 O 4.518473 4.240069 6.279806 0.000000 5 N 4.941159 3.369974 6.039895 2.975022 0.000000 6 N 2.557699 5.337620 8.666713 3.075694 4.859183 7 N 5.852149 4.488476 6.283809 2.841099 1.350211 8 N 7.008581 4.511766 5.880295 4.799386 2.183554 9 N 9.328421 12.824826 15.686771 9.475614 11.223607 10 C 3.786560 2.865861 5.650521 1.406457 2.456048 11 C 2.829566 3.119049 6.344928 2.384935 3.809210 12 C 3.543300 2.884015 6.361675 2.398260 1.445155 13 C 4.970111 2.361542 4.124113 2.411447 2.822511 14 C 3.954062 4.140516 6.358363 2.807431 4.993354 15 C 1.743236 4.157654 7.805798 2.977075 4.290846 16 C 5.210244 1.351953 3.580576 3.719872 3.282701 17 C 6.197038 3.606242 3.605027 2.741956 3.624343 18 C 2.533447 6.251924 9.921621 4.310577 5.665148 19 C 6.521045 2.334063 2.340048 4.850428 4.315322 20 C 7.351622 4.101257 2.350004 4.127310 4.583473 21 C 5.785881 3.399631 5.780854 4.212642 1.338844 22 C 1.710285 5.996624 10.106027 5.029065 5.791692 23 C 7.462403 3.583536 1.340257 4.976950 4.846856 24 C 3.971363 7.626332 11.066938 5.110508 6.666650 25 C 6.971947 4.997155 6.157559 4.057040 2.084010 26 C 4.692257 8.702098 12.365316 6.453692 7.744256 27 C 4.963194 8.061148 11.000592 4.867438 6.837404 28 C 6.063304 9.975268 13.459928 7.382177 8.796930 29 C 6.277350 9.419414 12.212197 6.038027 8.007132 30 C 6.748360 10.301840 13.394359 7.207008 8.918203 31 C 8.171126 11.690208 14.646901 8.435920 10.173234 32 H 2.788372 2.391903 6.061088 3.296030 4.032849 33 H 3.236638 3.872082 7.397211 2.524756 2.072514 34 H 3.184756 2.297559 6.429506 3.339602 2.055353 35 H 4.386932 4.974139 6.909979 2.510693 5.181552 36 H 4.820648 3.959638 5.425349 3.092923 5.111927 37 H 3.909460 4.667214 7.042207 3.831388 5.900315 38 H 5.131381 4.526916 6.302544 0.971617 2.522103 39 H 6.390547 4.478974 4.486515 2.329508 3.892088 40 H 6.939090 2.573554 2.603296 5.817702 4.983203 41 H 8.298961 5.180626 2.589107 4.749577 5.407959 42 H 5.648209 2.991228 5.848468 4.863947 2.123785 43 H 2.442464 6.800094 11.063083 6.058323 6.586997 44 H 7.925148 5.990413 6.566546 4.655566 3.121599 45 H 4.421186 8.664675 12.603349 6.928196 7.921598 46 H 4.892588 7.453052 10.082612 3.979387 6.236291 47 H 6.760154 10.823932 14.448680 8.405865 9.670242 48 H 7.097970 9.901942 12.328701 6.219868 8.365292 6 7 8 9 10 6 N 0.000000 7 N 5.204253 0.000000 8 N 7.028861 2.251474 0.000000 9 N 7.589674 10.928283 13.015668 0.000000 10 C 3.206314 2.955302 4.401960 10.344688 0.000000 11 C 2.479839 4.452474 5.824867 10.010363 1.553481 12 C 3.578677 2.420384 3.594063 10.433192 1.543458 13 C 4.636233 3.280938 4.147227 11.760793 1.526420 14 C 2.980762 5.377118 6.881303 10.012330 2.539416 15 C 1.295276 4.924651 6.456404 8.845459 2.526165 16 C 5.505437 4.074061 4.245690 12.877482 2.557936 17 C 5.434210 3.598193 4.517502 12.114011 2.540598 18 C 1.375815 6.065108 7.817167 6.845021 4.389917 19 C 6.826951 4.960162 4.705674 14.160295 3.846164 20 C 6.768998 4.565290 4.953377 13.457885 3.829750 21 C 6.083722 2.197316 1.321118 12.485005 3.520793 22 C 2.309369 6.452676 7.902997 7.752184 4.739266 23 C 7.345226 5.140301 5.021185 14.397714 4.310267 24 C 2.448551 6.839160 8.751604 5.378748 5.506124 25 C 6.509862 1.320299 1.352119 12.078707 4.057654 26 C 3.734603 7.966547 9.785659 4.820140 6.773434 27 C 2.820664 6.750720 8.845805 4.820469 5.595321 28 C 4.865379 8.866239 10.773860 3.501932 7.877978 29 C 4.202124 7.787375 9.924700 3.501710 6.886923 30 C 5.056141 8.789504 10.841474 2.586251 7.931267 31 C 6.448597 9.943048 12.020634 1.159574 9.251086 32 H 3.318618 4.916824 5.905591 10.905131 2.132806 33 H 3.018527 2.715308 4.196019 9.465866 2.150647 34 H 3.978310 3.295412 3.911179 11.034964 2.194117 35 H 2.728100 5.317585 7.084678 9.208038 2.809797 36 H 4.013431 5.452044 6.765689 10.960102 2.750839 37 H 3.219104 6.383889 7.831060 10.050974 3.485424 38 H 3.790424 2.022742 4.123667 9.717778 1.926987 39 H 5.191809 3.546970 4.890714 11.395409 2.708296 40 H 7.568832 5.763592 5.187842 15.011322 4.704377 41 H 7.498614 5.172442 5.592276 13.846236 4.699438 42 H 6.387246 3.221637 2.148650 13.042096 3.915849 43 H 3.348734 7.281976 8.627165 7.722345 5.747015 44 H 7.239868 2.096559 2.144287 12.326645 4.891220 45 H 4.094967 8.303482 9.956675 5.620073 7.044606 46 H 2.439096 6.067864 8.220692 5.636901 4.840002 47 H 5.828571 9.780553 11.619317 3.483845 8.844213 48 H 4.828670 7.987572 10.190032 3.483535 7.230806 11 12 13 14 15 11 C 0.000000 12 C 2.538276 0.000000 13 C 2.516121 2.524393 0.000000 14 C 1.526016 3.890852 3.054008 0.000000 15 C 1.500162 2.876506 3.848267 2.482254 0.000000 16 C 3.166278 3.065148 1.390058 3.838592 4.484043 17 C 3.538531 3.649034 1.392207 3.573180 4.871471 18 C 3.660008 4.401076 5.861166 4.259253 2.213813 19 C 4.436981 4.368962 2.443194 4.849790 5.816368 20 C 4.712588 4.803900 2.431752 4.633061 6.126363 21 C 4.793264 2.523243 3.432188 5.994418 5.377007 22 C 3.901931 4.473836 6.137235 4.769722 2.429266 23 C 5.049947 5.066275 2.783863 5.155738 6.497179 24 C 4.919920 5.544825 6.994131 5.289979 3.574091 25 C 5.581894 3.464060 3.998271 6.491639 6.157174 26 C 6.148156 6.641995 8.275862 6.582200 4.716050 27 C 5.193922 5.856778 7.018446 5.293070 4.109247 28 C 7.334852 7.787575 9.377964 7.640686 5.960128 29 C 6.552311 7.127304 8.284418 6.557492 5.490954 30 C 7.512506 8.004025 9.386102 7.633864 6.288033 31 C 8.884213 9.333595 10.683970 8.931736 7.696453 32 H 1.090410 2.802033 2.632182 2.152568 2.108892 33 H 2.846997 1.088497 3.443979 4.169454 2.625632 34 H 2.715795 1.085477 2.893245 4.193736 3.015363 35 H 2.153254 4.161432 3.517022 1.086995 2.720450 36 H 2.163790 4.222168 2.678621 1.088683 3.432373 37 H 2.157602 4.687470 3.994298 1.088448 2.727163 38 H 3.217883 2.428081 2.676730 3.756312 3.736716 39 H 3.718469 3.897174 2.125198 3.561224 4.885827 40 H 5.153877 5.039867 3.415772 5.640475 6.466074 41 H 5.587764 5.716839 3.414000 5.323780 6.974829 42 H 4.944722 2.859080 3.758416 6.230462 5.516980 43 H 4.933375 5.329909 7.130596 5.814583 3.485183 44 H 6.436078 4.443705 4.779872 7.212158 7.011221 45 H 6.334661 6.773230 8.533454 6.910965 4.843341 46 H 4.540149 5.301763 6.187183 4.506285 3.702327 47 H 8.272177 8.666215 10.353242 8.623806 6.853526 48 H 7.012332 7.592185 8.541530 6.864676 6.119756 16 17 18 19 20 16 C 0.000000 17 C 2.366274 0.000000 18 C 6.619036 6.743654 0.000000 19 C 1.380350 2.780327 7.973319 0.000000 20 C 2.749455 1.388173 8.081402 2.420981 0.000000 21 C 3.410946 4.182105 6.837013 4.138412 4.803949 22 C 6.631850 7.218652 1.368581 7.985829 8.492444 23 C 2.357773 2.379777 8.595398 1.383271 1.382083 24 C 7.888218 7.715411 1.466497 9.231529 9.083696 25 C 4.525842 4.135298 7.347753 5.119612 4.765888 26 C 9.090145 9.062556 2.502853 10.451074 10.430071 27 C 8.092450 7.500848 2.474474 9.379742 8.865017 28 C 10.282510 10.052039 3.768516 11.633366 11.429455 29 C 9.408344 8.663598 3.750610 10.677087 10.014762 30 C 10.429852 9.878060 4.258802 11.740748 11.245815 31 C 11.772760 11.092738 5.685459 13.067605 12.448318 32 H 2.762513 3.831070 4.305352 3.980808 4.797323 33 H 4.117831 4.453438 3.631478 5.440120 5.703982 34 H 2.948166 4.200712 4.651665 4.234451 5.202655 35 H 4.557483 3.782315 4.045260 5.572654 4.940352 36 H 3.380816 2.936855 5.318459 4.155763 3.786753 37 H 4.559819 4.568877 4.300741 5.513340 5.517289 38 H 3.949194 2.842183 4.895811 4.994589 4.150750 39 H 3.343331 1.079621 6.517608 3.859906 2.142434 40 H 2.146503 3.859162 8.638094 1.078886 3.402940 41 H 3.828933 2.159408 8.837481 3.391526 1.079593 42 H 3.353569 4.695460 7.066291 4.017765 5.210549 43 H 7.544205 8.250284 2.210310 8.889871 9.512500 44 H 5.393351 4.648208 8.085638 5.858485 5.160364 45 H 9.206123 9.448423 2.733132 10.574071 10.794106 46 H 7.339163 6.553553 2.660360 8.577788 7.902002 47 H 11.206783 11.074433 4.640878 12.568399 12.452192 48 H 9.751116 8.751564 4.615184 10.961417 10.064441 21 22 23 24 25 21 C 0.000000 22 C 6.794592 0.000000 23 C 4.761420 8.801131 0.000000 24 C 7.897006 2.531792 9.738289 0.000000 25 C 2.087192 7.657336 5.202124 8.123201 0.000000 26 C 8.912068 3.017737 11.033348 1.399114 9.211193 27 C 8.142979 3.764974 9.692637 1.398731 8.033572 28 C 9.995643 4.397476 12.129861 2.417564 10.092375 29 C 9.314056 4.943838 10.918869 2.418326 9.025827 30 C 10.182078 5.202124 12.082429 2.792498 10.011555 31 C 11.437451 6.605329 13.347383 4.219174 11.125020 32 H 4.767325 4.221242 4.829639 5.677526 5.908299 33 H 3.238241 3.781106 6.088279 4.662746 3.880066 34 H 2.642304 4.406643 5.187402 5.938135 4.126742 35 H 6.316204 4.846665 5.701287 4.826434 6.494257 36 H 5.972402 5.788615 4.296452 6.344346 6.424827 37 H 6.863797 4.692706 5.909486 5.329457 7.510084 38 H 3.744392 5.590549 5.040064 5.600096 3.221368 39 H 4.667901 7.183007 3.362953 7.319137 4.212914 40 H 4.590192 8.503088 2.156423 9.959867 5.817813 41 H 5.634966 9.354037 2.137044 9.740900 5.273585 42 H 1.077114 6.822623 4.896015 8.239077 3.143602 43 H 7.510565 1.076283 9.768499 2.937854 8.441199 44 H 3.128074 8.504514 5.727131 8.733186 1.077064 45 H 8.999931 2.719125 11.276573 2.156636 9.517238 46 H 7.567302 4.027406 8.792782 2.139492 7.356028 47 H 10.826226 5.055287 13.115516 3.397025 10.980658 48 H 9.688346 5.882221 11.070242 3.398094 9.187891 26 27 28 29 30 26 C 0.000000 27 C 2.409095 0.000000 28 C 1.381126 2.782172 0.000000 29 C 2.782993 1.382010 2.421670 0.000000 30 C 2.404924 2.404244 1.399017 1.397783 0.000000 31 C 3.708784 3.708928 2.447011 2.446681 1.426677 32 H 6.798921 6.118389 8.060083 7.492801 8.367518 33 H 5.702976 5.017608 6.813013 6.248796 7.052819 34 H 6.926381 6.457384 8.164219 7.769391 8.540779 35 H 6.178775 4.575774 7.104292 5.757536 6.927789 36 H 7.654319 6.268993 8.695242 7.498577 8.630896 37 H 6.517416 5.458528 7.590749 6.699221 7.673537 38 H 6.893374 5.306191 7.759671 6.384622 7.541401 39 H 8.694882 6.927010 9.576570 7.997744 9.270377 40 H 11.122672 10.213500 12.353343 11.538137 12.548134 41 H 11.112810 9.389160 12.037406 10.459189 11.743940 42 H 9.189193 8.638984 10.351618 9.865125 10.663654 43 H 2.908085 4.307776 4.241075 5.305480 5.281290 44 H 9.823974 8.504157 10.603844 9.388785 10.407393 45 H 1.080621 3.394007 2.125333 3.863551 3.378814 46 H 3.383140 1.079584 3.861669 2.140834 3.386958 47 H 2.140117 3.862378 1.080218 3.399824 2.152151 48 H 3.863337 2.141622 3.399978 1.080356 2.150882 31 32 33 34 35 31 C 0.000000 32 H 9.764245 0.000000 33 H 8.371132 3.318625 0.000000 34 H 9.910807 2.561178 1.772613 0.000000 35 H 8.163237 3.051395 4.246439 4.686719 0.000000 36 H 9.900102 2.502384 4.719998 4.512771 1.770725 37 H 8.970849 2.478119 4.894918 4.821612 1.768287 38 H 8.714335 4.021780 2.545181 3.482324 3.454638 39 H 10.416928 4.278815 4.487998 4.651798 3.448864 40 H 13.901427 4.516183 6.118423 4.701594 6.455624 41 H 12.881958 5.766364 6.551579 6.204082 5.486734 42 H 11.964989 4.685947 3.630210 2.540512 6.708260 43 H 6.614180 5.154576 4.596360 5.166519 5.904798 44 H 11.433633 6.842565 4.767268 5.174722 7.103009 45 H 4.570259 6.834458 5.858472 6.893846 6.665214 46 H 4.584524 5.546376 4.580567 6.000825 3.685643 47 H 2.667771 8.937530 7.673773 8.976823 8.131876 48 H 2.667351 8.015419 6.768724 8.332175 5.953021 36 37 38 39 40 36 H 0.000000 37 H 1.767678 0.000000 38 H 3.935562 4.792842 0.000000 39 H 3.062281 4.609425 2.380731 0.000000 40 H 4.977118 6.181368 5.966350 4.938713 0.000000 41 H 4.436848 6.201846 4.705442 2.493247 4.286163 42 H 6.206873 6.988935 4.556941 5.337514 4.234200 43 H 6.830282 5.665706 6.565644 8.234460 9.341336 44 H 7.102167 8.264602 3.738221 4.568629 6.585423 45 H 7.989927 6.770218 7.381693 9.192345 11.158631 46 H 5.410897 4.802449 4.451663 5.925610 9.461382 47 H 9.690552 8.521891 8.767133 10.624948 13.251749 48 H 7.718417 7.075191 6.510534 7.982185 11.878146 41 42 43 44 45 41 H 0.000000 42 H 6.127797 0.000000 43 H 10.392916 7.469117 0.000000 44 H 5.467767 4.156336 9.292062 0.000000 45 H 11.550229 9.157810 2.244034 10.207111 0.000000 46 H 8.379023 8.122448 4.776644 7.799258 4.282110 47 H 13.082076 11.137384 4.688563 11.499699 2.448234 48 H 10.402857 10.324386 6.323717 9.442905 4.943874 46 47 48 46 H 0.000000 47 H 4.941885 0.000000 48 H 2.473587 4.291381 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900901 0.0620265 0.0603177 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3734597224 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3336438335 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125083.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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3632. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3447 796. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2378. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3632 238. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55927188 A.U. after 3 cycles NFock= 3 Conv=0.61D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000642 -0.000003263 -0.000002040 2 9 0.000000393 -0.000003325 -0.000000839 3 9 0.000000111 0.000000024 -0.000000522 4 8 -0.000000225 0.000001397 0.000000626 5 7 -0.000000470 -0.000001748 0.000002921 6 7 0.000000314 0.000000140 -0.000001392 7 7 -0.000000870 -0.000000197 0.000003965 8 7 -0.000000929 -0.000002120 0.000005014 9 7 -0.000000393 0.000004809 0.000000365 10 6 0.000000028 -0.000000294 0.000000012 11 6 0.000000428 -0.000000594 -0.000001831 12 6 -0.000000179 -0.000001788 0.000001350 13 6 0.000000028 -0.000000206 -0.000000144 14 6 0.000000597 0.000000995 -0.000003090 15 6 0.000000436 -0.000001054 -0.000001705 16 6 0.000000246 -0.000001732 -0.000000509 17 6 -0.000000132 0.000001406 0.000000148 18 6 0.000000317 -0.000000658 -0.000001341 19 6 0.000000271 -0.000001691 -0.000000670 20 6 -0.000000095 0.000001513 0.000000024 21 6 -0.000000579 -0.000002887 0.000003670 22 6 0.000000535 -0.000002494 -0.000001662 23 6 0.000000075 -0.000000038 -0.000000442 24 6 0.000000184 0.000000486 -0.000000975 25 6 -0.000001109 -0.000000535 0.000005211 26 6 0.000000252 -0.000000204 -0.000001038 27 6 -0.000000023 0.000002327 -0.000000592 28 6 0.000000080 0.000000895 -0.000000676 29 6 -0.000000175 0.000003435 -0.000000232 30 6 -0.000000120 0.000002727 -0.000000272 31 6 -0.000000305 0.000003861 0.000000098 32 1 0.000000630 -0.000001803 -0.000002376 33 1 -0.000000247 -0.000001630 0.000001648 34 1 0.000000040 -0.000003168 0.000000790 35 1 0.000000416 0.000002205 -0.000002593 36 1 0.000000594 0.000001336 -0.000003184 37 1 0.000000903 0.000000726 -0.000004420 38 1 -0.000000505 0.000001417 0.000001903 39 1 -0.000000278 0.000002604 0.000000476 40 1 0.000000406 -0.000002905 -0.000001009 41 1 -0.000000237 0.000002770 0.000000244 42 1 -0.000000391 -0.000004201 0.000003101 43 1 0.000000594 -0.000003411 -0.000001686 44 1 -0.000001362 0.000000428 0.000006216 45 1 0.000000395 -0.000001612 -0.000001343 46 1 -0.000000074 0.000002853 -0.000000554 47 1 0.000000124 0.000000354 -0.000000722 48 1 -0.000000339 0.000004852 0.000000076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006216 RMS 0.000001819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000048 RMS 0.000000013 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= -7.73D-12 DEPred=-3.17D-12 R= 2.44D+00 Trust test= 2.44D+00 RLast= 2.14D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 ITU= 0 Eigenvalues --- 0.00096 0.00225 0.00308 0.00391 0.00626 Eigenvalues --- 0.00829 0.00993 0.01276 0.01438 0.01610 Eigenvalues --- 0.01757 0.01871 0.01940 0.02121 0.02123 Eigenvalues --- 0.02180 0.02188 0.02202 0.02228 0.02232 Eigenvalues --- 0.02240 0.02243 0.02256 0.02271 0.02286 Eigenvalues --- 0.02303 0.02316 0.02320 0.02334 0.02502 Eigenvalues --- 0.02540 0.02580 0.03227 0.03351 0.04030 Eigenvalues --- 0.04781 0.04998 0.05154 0.05288 0.05611 Eigenvalues --- 0.05672 0.05749 0.06030 0.06460 0.06575 Eigenvalues --- 0.07628 0.08208 0.08561 0.09413 0.12611 Eigenvalues --- 0.14688 0.15427 0.15589 0.15983 0.15989 Eigenvalues --- 0.16000 0.16002 0.16003 0.16005 0.16013 Eigenvalues --- 0.16031 0.16052 0.16084 0.16528 0.17216 Eigenvalues --- 0.18086 0.19712 0.20513 0.21879 0.22178 Eigenvalues --- 0.22606 0.22861 0.23088 0.23942 0.24058 Eigenvalues --- 0.24349 0.24640 0.24747 0.24970 0.25077 Eigenvalues --- 0.25275 0.25854 0.26455 0.27186 0.27972 Eigenvalues --- 0.28698 0.29506 0.30008 0.30504 0.32112 Eigenvalues --- 0.33213 0.33730 0.34180 0.34654 0.34962 Eigenvalues --- 0.35014 0.35067 0.35347 0.35457 0.35879 Eigenvalues --- 0.35934 0.35949 0.35990 0.36028 0.36061 Eigenvalues --- 0.36146 0.36309 0.36458 0.36510 0.36907 Eigenvalues --- 0.37629 0.41660 0.42174 0.42544 0.42991 Eigenvalues --- 0.43543 0.44990 0.45465 0.46421 0.46702 Eigenvalues --- 0.47052 0.47399 0.47973 0.48181 0.48345 Eigenvalues --- 0.48572 0.49677 0.50146 0.51998 0.52480 Eigenvalues --- 0.53565 0.53847 0.55948 0.57521 0.61973 Eigenvalues --- 0.65694 0.66611 1.28764 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-3.40833993D-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= 9.58700173D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002152 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29424 -0.00000 0.00000 -0.00000 -0.00000 3.29424 R2 3.23197 0.00000 0.00000 -0.00000 -0.00000 3.23197 R3 2.55482 -0.00000 0.00000 -0.00000 -0.00000 2.55482 R4 2.53272 -0.00000 0.00000 0.00000 0.00000 2.53272 R5 2.65782 0.00000 0.00000 0.00000 0.00000 2.65782 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55153 -0.00000 0.00000 -0.00000 -0.00000 2.55153 R8 2.73095 -0.00000 0.00000 0.00000 0.00000 2.73095 R9 2.53005 0.00000 0.00000 -0.00000 -0.00000 2.53005 R10 2.44772 0.00000 0.00000 -0.00000 -0.00000 2.44772 R11 2.59991 -0.00000 0.00000 0.00000 0.00000 2.59991 R12 2.49500 -0.00000 0.00000 -0.00000 -0.00000 2.49500 R13 2.49655 0.00000 0.00000 0.00000 0.00000 2.49655 R14 2.55514 -0.00000 0.00000 -0.00000 -0.00000 2.55513 R15 2.19128 0.00000 0.00000 -0.00000 -0.00000 2.19128 R16 2.93565 -0.00000 0.00000 -0.00000 -0.00000 2.93565 R17 2.91671 0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88452 0.00000 0.00000 -0.00000 -0.00000 2.88452 R19 2.88375 0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83490 0.00000 0.00000 -0.00000 -0.00000 2.83490 R21 2.06058 -0.00000 0.00000 0.00000 0.00000 2.06058 R22 2.05696 -0.00000 0.00000 0.00000 0.00000 2.05696 R23 2.05125 0.00000 0.00000 0.00000 0.00000 2.05125 R24 2.62683 0.00000 0.00000 0.00000 0.00000 2.62683 R25 2.63089 -0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05731 0.00000 0.00000 0.00000 0.00000 2.05731 R28 2.05687 -0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62327 -0.00000 0.00000 -0.00000 -0.00000 2.62327 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58624 -0.00000 0.00000 0.00000 0.00000 2.58624 R33 2.77128 -0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61400 0.00000 0.00000 -0.00000 -0.00000 2.61400 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 -0.00000 0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64394 -0.00000 0.00000 0.00000 0.00000 2.64394 R41 2.64322 0.00000 0.00000 -0.00000 -0.00000 2.64322 R42 2.03536 -0.00000 0.00000 -0.00000 -0.00000 2.03536 R43 2.60995 -0.00000 0.00000 -0.00000 -0.00000 2.60995 R44 2.04208 -0.00000 0.00000 0.00000 0.00000 2.04208 R45 2.61162 -0.00000 0.00000 0.00000 0.00000 2.61162 R46 2.04012 0.00000 0.00000 -0.00000 -0.00000 2.04012 R47 2.64376 -0.00000 0.00000 -0.00000 -0.00000 2.64376 R48 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64143 -0.00000 0.00000 -0.00000 -0.00000 2.64143 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69603 -0.00000 0.00000 -0.00000 -0.00000 2.69603 A1 1.56030 0.00000 0.00000 -0.00000 -0.00000 1.56030 A2 1.86446 -0.00000 0.00000 0.00000 0.00000 1.86446 A3 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A4 1.91283 -0.00000 0.00000 -0.00000 -0.00000 1.91283 A5 2.26839 0.00000 0.00000 0.00000 0.00000 2.26839 A6 1.95332 -0.00000 0.00000 0.00000 0.00000 1.95332 A7 1.79044 0.00000 0.00000 0.00000 0.00000 1.79044 A8 1.79170 -0.00000 0.00000 0.00000 0.00000 1.79170 A9 1.87202 0.00000 0.00000 -0.00000 -0.00000 1.87202 A10 1.89700 0.00000 0.00000 -0.00000 -0.00000 1.89700 A11 1.92941 -0.00000 0.00000 0.00000 0.00000 1.92941 A12 1.92145 -0.00000 0.00000 -0.00000 -0.00000 1.92145 A13 1.91215 0.00000 0.00000 0.00000 0.00000 1.91215 A14 1.93090 0.00000 0.00000 -0.00000 -0.00000 1.93090 A15 1.93901 0.00000 0.00000 0.00000 0.00000 1.93901 A16 1.94823 -0.00000 0.00000 0.00000 0.00000 1.94823 A17 1.85396 0.00000 0.00000 -0.00000 -0.00000 1.85396 A18 1.92368 0.00000 0.00000 0.00000 0.00000 1.92368 A19 1.91271 -0.00000 0.00000 0.00000 0.00000 1.91271 A20 1.88398 0.00000 0.00000 -0.00000 -0.00000 1.88398 A21 1.92838 0.00000 0.00000 0.00000 0.00000 1.92838 A22 1.90165 -0.00000 0.00000 -0.00000 -0.00000 1.90165 A23 1.88102 -0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89118 -0.00000 0.00000 -0.00000 -0.00000 1.89118 A25 1.95426 -0.00000 0.00000 0.00000 0.00000 1.95426 A26 1.90677 0.00000 0.00000 0.00000 0.00000 1.90677 A27 2.13823 0.00000 0.00000 -0.00000 -0.00000 2.13823 A28 2.11114 -0.00000 0.00000 0.00000 0.00000 2.11114 A29 2.03381 0.00000 0.00000 0.00000 0.00000 2.03381 A30 1.91715 -0.00000 0.00000 0.00000 0.00000 1.91715 A31 1.93000 0.00000 0.00000 -0.00000 -0.00000 1.93000 A32 1.92166 0.00000 0.00000 0.00000 0.00000 1.92166 A33 1.90157 0.00000 0.00000 -0.00000 -0.00000 1.90157 A34 1.89802 0.00000 0.00000 0.00000 0.00000 1.89802 A35 1.89490 0.00000 0.00000 0.00000 0.00000 1.89490 A36 1.98687 -0.00000 0.00000 0.00000 0.00000 1.98687 A37 2.11705 -0.00000 0.00000 -0.00000 -0.00000 2.11705 A38 2.17925 0.00000 0.00000 0.00000 0.00000 2.17925 A39 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A40 2.04814 0.00000 0.00000 -0.00000 -0.00000 2.04814 A41 2.15970 -0.00000 0.00000 -0.00000 -0.00000 2.15970 A42 2.12927 0.00000 0.00000 -0.00000 -0.00000 2.12927 A43 2.06000 -0.00000 0.00000 0.00000 0.00000 2.06000 A44 2.09390 -0.00000 0.00000 -0.00000 -0.00000 2.09390 A45 2.00005 0.00000 0.00000 -0.00000 -0.00000 2.00005 A46 2.07569 0.00000 0.00000 0.00000 0.00000 2.07569 A47 2.20744 -0.00000 0.00000 -0.00000 -0.00000 2.20744 A48 2.04397 0.00000 0.00000 -0.00000 -0.00000 2.04397 A49 2.11345 0.00000 0.00000 -0.00000 -0.00000 2.11345 A50 2.12576 -0.00000 0.00000 0.00000 0.00000 2.12576 A51 2.06680 0.00000 0.00000 0.00000 0.00000 2.06680 A52 2.12230 0.00000 0.00000 0.00000 0.00000 2.12230 A53 2.09408 -0.00000 0.00000 -0.00000 -0.00000 2.09408 A54 1.92593 -0.00000 0.00000 -0.00000 -0.00000 1.92593 A55 2.14137 0.00000 0.00000 0.00000 0.00000 2.14137 A56 2.21587 0.00000 0.00000 -0.00000 -0.00000 2.21587 A57 1.92422 -0.00000 0.00000 0.00000 0.00000 1.92422 A58 2.10744 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09302 A78 2.08988 -0.00000 0.00000 0.00000 0.00000 2.08988 A79 2.10073 0.00000 0.00000 -0.00000 -0.00000 2.10073 A80 2.09257 0.00000 0.00000 0.00000 0.00000 2.09257 A81 2.09378 0.00000 0.00000 -0.00000 -0.00000 2.09378 A82 2.09418 -0.00000 0.00000 0.00000 0.00000 2.09418 A83 2.09522 -0.00000 0.00000 0.00000 0.00000 2.09522 A84 3.14185 0.00000 0.00000 -0.00000 -0.00000 3.14185 A85 3.14202 -0.00000 0.00000 0.00000 0.00000 3.14202 D1 0.00567 0.00000 0.00000 0.00000 0.00000 0.00567 D2 -3.13056 0.00000 0.00000 0.00000 0.00000 -3.13055 D3 -0.00498 -0.00000 0.00000 0.00000 0.00000 -0.00498 D4 3.13799 -0.00000 0.00000 0.00000 0.00000 3.13799 D5 -2.88983 0.00000 0.00000 0.00000 0.00000 -2.88983 D6 -0.81287 -0.00000 0.00000 0.00000 0.00000 -0.81287 D7 1.30954 -0.00000 0.00000 0.00000 0.00000 1.30954 D8 3.02678 0.00000 0.00000 0.00000 0.00000 3.02678 D9 0.01445 0.00000 0.00000 0.00000 0.00000 0.01445 D10 -1.01135 0.00000 0.00000 0.00000 0.00000 -1.01135 D11 1.06445 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1.26332 D48 -3.04011 0.00000 0.00000 0.00000 0.00000 -3.04011 D49 0.10113 0.00000 0.00000 -0.00000 -0.00000 0.10112 D50 1.18366 -0.00000 0.00000 -0.00000 -0.00000 1.18366 D51 -1.95829 -0.00000 0.00000 -0.00000 -0.00000 -1.95829 D52 -0.93784 0.00000 0.00000 -0.00000 -0.00000 -0.93784 D53 2.20339 0.00000 0.00000 -0.00000 -0.00000 2.20339 D54 1.12641 -0.00000 0.00000 0.00000 0.00000 1.12641 D55 -0.97300 -0.00000 0.00000 0.00000 0.00000 -0.97300 D56 -3.06702 -0.00000 0.00000 0.00000 0.00000 -3.06702 D57 -1.04245 0.00000 0.00000 -0.00000 -0.00000 -1.04245 D58 3.14132 0.00000 0.00000 -0.00000 -0.00000 3.14132 D59 1.04730 0.00000 0.00000 -0.00000 -0.00000 1.04730 D60 -3.11341 -0.00000 0.00000 0.00000 0.00000 -3.11341 D61 1.07036 0.00000 0.00000 0.00000 0.00000 1.07036 D62 -1.02366 -0.00000 0.00000 0.00000 0.00000 -1.02366 D63 1.84468 -0.00000 0.00000 -0.00000 -0.00000 1.84468 D64 -1.29093 -0.00000 0.00000 -0.00000 -0.00000 -1.29093 D65 -2.27497 -0.00000 0.00000 -0.00000 -0.00000 -2.27497 D66 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0.00000 0.00000 -0.00000 -0.00000 -0.00562 D85 0.00360 0.00000 0.00000 -0.00000 -0.00000 0.00360 D86 -3.13952 0.00000 0.00000 -0.00000 -0.00000 -3.13952 D87 -3.13984 -0.00000 0.00000 0.00000 0.00000 -3.13984 D88 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D89 -3.07092 -0.00000 0.00000 -0.00003 -0.00003 -3.07095 D90 0.07037 -0.00000 0.00000 -0.00003 -0.00003 0.07034 D91 0.07260 -0.00000 0.00000 -0.00004 -0.00004 0.07256 D92 -3.06930 -0.00000 0.00000 -0.00004 -0.00004 -3.06933 D93 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D94 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D95 -0.00256 -0.00000 0.00000 0.00000 0.00000 -0.00256 D96 3.13805 -0.00000 0.00000 0.00000 0.00000 3.13805 D97 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D98 -0.00092 -0.00000 0.00000 -0.00000 -0.00000 -0.00092 D99 -0.00202 -0.00000 0.00000 0.00000 0.00000 -0.00202 D100 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D101 -3.13963 0.00000 0.00000 -0.00000 -0.00000 -3.13963 D102 0.00728 -0.00000 0.00000 -0.00000 -0.00000 0.00728 D103 0.00227 0.00000 0.00000 -0.00000 -0.00000 0.00226 D104 -3.13401 -0.00000 0.00000 -0.00000 -0.00000 -3.13401 D105 3.14047 -0.00000 0.00000 0.00000 0.00000 3.14047 D106 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 D107 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D108 -3.14141 -0.00000 0.00000 0.00000 0.00000 -3.14141 D109 -0.00169 -0.00000 0.00000 0.00000 0.00000 -0.00169 D110 -3.14041 -0.00000 0.00000 -0.00000 -0.00000 -3.14041 D111 3.13466 0.00000 0.00000 0.00000 0.00000 3.13467 D112 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00406 D113 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D114 -3.14099 -0.00000 0.00000 -0.00000 -0.00000 -3.14099 D115 3.13998 -0.00000 0.00000 -0.00000 -0.00000 3.13998 D116 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13897 0.00000 0.00000 0.00000 0.00000 3.13898 D120 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D121 0.00059 0.00000 0.00000 -0.00000 -0.00000 0.00059 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000141 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-3.003755D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746892 -1.564130 2.599590 2 9 0 -3.557587 -0.955828 1.729730 3 9 0 -6.923198 -0.957226 -1.512982 4 8 0 -0.782844 0.323494 -1.210052 5 7 0 -2.190908 1.985911 0.815900 6 7 0 1.565313 -1.041174 0.233469 7 7 0 -1.983125 2.729350 -0.291889 8 7 0 -3.806835 3.454470 0.811477 9 7 0 8.667551 0.760192 -1.745537 10 6 0 -1.504057 -0.181384 -0.113206 11 6 0 -0.862953 -1.542765 0.272706 12 6 0 -1.381221 0.814027 1.059964 13 6 0 -2.968626 -0.393986 -0.487101 14 6 0 -0.774571 -2.470486 -0.935701 15 6 0 0.493557 -1.360723 0.886897 16 6 0 -3.929622 -0.773405 0.442839 17 6 0 -3.407219 -0.212884 -1.795947 18 6 0 2.658498 -0.932428 1.061712 19 6 0 -5.260532 -0.969401 0.133595 20 6 0 -4.733932 -0.399029 -2.159550 21 6 0 -3.286718 2.421429 1.449956 22 6 0 2.399187 -1.179552 2.382583 23 6 0 -5.637091 -0.774501 -1.183088 24 6 0 3.955959 -0.572925 0.480364 25 6 0 -2.977236 3.597041 -0.246666 26 6 0 5.120929 -0.527727 1.253878 27 6 0 4.037557 -0.266617 -0.881974 28 6 0 6.333084 -0.184531 0.687834 29 6 0 5.245006 0.077197 -1.459739 30 6 0 6.401474 0.120410 -0.675831 31 6 0 7.651566 0.473531 -1.265733 32 1 0 -1.516164 -1.984547 1.025792 33 1 0 -0.338952 1.115950 1.145657 34 1 0 -1.705547 0.376899 1.999108 35 1 0 -0.101741 -2.047454 -1.677255 36 1 0 -1.756312 -2.606959 -1.386025 37 1 0 -0.393776 -3.444124 -0.632808 38 1 0 -1.027189 1.259526 -1.300495 39 1 0 -2.679521 0.075311 -2.539574 40 1 0 -5.971721 -1.259405 0.891292 41 1 0 -5.066866 -0.257665 -3.176748 42 1 0 -3.654085 1.967701 2.355134 43 1 0 3.073909 -1.158352 3.220847 44 1 0 -3.099299 4.356420 -1.000661 45 1 0 5.085747 -0.766835 2.307127 46 1 0 3.138032 -0.301619 -1.477903 47 1 0 7.227678 -0.153271 1.292477 48 1 0 5.299105 0.312890 -2.512683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433421 0.000000 3 F 8.724211 4.673598 0.000000 4 O 4.518472 4.240069 6.279806 0.000000 5 N 4.941154 3.369975 6.039894 2.975022 0.000000 6 N 2.557699 5.337619 8.666715 3.075697 4.859183 7 N 5.852145 4.488475 6.283807 2.841098 1.350211 8 N 7.008575 4.511768 5.880297 4.799387 2.183554 9 N 9.328421 12.824827 15.686779 9.475622 11.223612 10 C 3.786558 2.865861 5.650521 1.406457 2.456048 11 C 2.829566 3.119049 6.344928 2.384935 3.809210 12 C 3.543295 2.884015 6.361674 2.398260 1.445155 13 C 4.970108 2.361542 4.124113 2.411448 2.822511 14 C 3.954063 4.140518 6.358366 2.807430 4.993354 15 C 1.743236 4.157652 7.805798 2.977076 4.290845 16 C 5.210239 1.351953 3.580576 3.719872 3.282701 17 C 6.197036 3.606242 3.605027 2.741956 3.624343 18 C 2.533447 6.251921 9.921621 4.310579 5.665144 19 C 6.521040 2.334063 2.340048 4.850428 4.315322 20 C 7.351619 4.101257 2.350004 4.127310 4.583472 21 C 5.785874 3.399633 5.780856 4.212643 1.338844 22 C 1.710285 5.996618 10.106024 5.029066 5.791686 23 C 7.462399 3.583536 1.340257 4.976951 4.846856 24 C 3.971363 7.626330 11.066941 5.110512 6.666648 25 C 6.971942 4.997156 6.157558 4.057040 2.084010 26 C 4.692257 8.702088 12.365314 6.453686 7.744234 27 C 4.963195 8.061155 11.000603 4.867456 6.837428 28 C 6.063304 9.975260 13.459928 7.382174 8.796911 29 C 6.277351 9.419421 12.212209 6.038044 8.007155 30 C 6.748360 10.301840 13.394365 7.207015 8.918205 31 C 8.171127 11.690208 14.646909 8.435928 10.173238 32 H 2.788371 2.391903 6.061087 3.296030 4.032849 33 H 3.236635 3.872082 7.397210 2.524756 2.072514 34 H 3.184749 2.297560 6.429506 3.339602 2.055353 35 H 4.386933 4.974140 6.909983 2.510692 5.181551 36 H 4.820648 3.959640 5.425352 3.092922 5.111927 37 H 3.909462 4.667216 7.042210 3.831387 5.900315 38 H 5.131379 4.526916 6.302544 0.971617 2.522103 39 H 6.390546 4.478974 4.486515 2.329508 3.892087 40 H 6.939084 2.573554 2.603296 5.817702 4.983203 41 H 8.298958 5.180626 2.589107 4.749577 5.407958 42 H 5.648201 2.991231 5.848472 4.863948 2.123785 43 H 2.442463 6.800087 11.063080 6.058323 6.586991 44 H 7.925143 5.990413 6.566546 4.655566 3.121599 45 H 4.421185 8.664659 12.603342 6.928183 7.921557 46 H 4.892590 7.453067 10.082628 3.979419 6.236338 47 H 6.760153 10.823920 14.448676 8.405857 9.670211 48 H 7.097971 9.901955 12.328718 6.219892 8.365330 6 7 8 9 10 6 N 0.000000 7 N 5.204254 0.000000 8 N 7.028860 2.251474 0.000000 9 N 7.589675 10.928292 13.015673 0.000000 10 C 3.206315 2.955301 4.401961 10.344693 0.000000 11 C 2.479840 4.452474 5.824868 10.010365 1.553481 12 C 3.578676 2.420384 3.594064 10.433194 1.543458 13 C 4.636235 3.280937 4.147229 11.760799 1.526420 14 C 2.980763 5.377117 6.881305 10.012331 2.539416 15 C 1.295276 4.924651 6.456403 8.845460 2.526165 16 C 5.505437 4.074060 4.245692 12.877486 2.557936 17 C 5.434213 3.598191 4.517504 12.114020 2.540597 18 C 1.375815 6.065106 7.817162 6.845022 4.389917 19 C 6.826952 4.960160 4.705677 14.160300 3.846164 20 C 6.769001 4.565288 4.953380 13.457895 3.829750 21 C 6.083721 2.197316 1.321118 12.485008 3.520794 22 C 2.309369 6.452672 7.902990 7.752184 4.739264 23 C 7.345227 5.140299 5.021188 14.397722 4.310267 24 C 2.448552 6.839161 8.751602 5.378748 5.506125 25 C 6.509862 1.320299 1.352119 12.078716 4.057655 26 C 3.734604 7.966525 9.785632 4.820140 6.773427 27 C 2.820664 6.750750 8.845832 4.820469 5.595333 28 C 4.865381 8.866221 10.773837 3.501932 7.877973 29 C 4.202124 7.787404 9.924728 3.501710 6.886935 30 C 5.056141 8.789510 10.841477 2.586251 7.931271 31 C 6.448598 9.943056 12.020638 1.159574 9.251090 32 H 3.318618 4.916824 5.905592 10.905132 2.132806 33 H 3.018525 2.715309 4.196018 9.465867 2.150647 34 H 3.978308 3.295412 3.911179 11.034964 2.194117 35 H 2.728101 5.317584 7.084679 9.208040 2.809797 36 H 4.013432 5.452043 6.765692 10.960104 2.750839 37 H 3.219104 6.383888 7.831062 10.050973 3.485424 38 H 3.790426 2.022742 4.123668 9.717787 1.926987 39 H 5.191813 3.546968 4.890716 11.395420 2.708296 40 H 7.568832 5.763591 5.187844 15.011326 4.704377 41 H 7.498617 5.172440 5.592277 13.846248 4.699438 42 H 6.387245 3.221637 2.148650 13.042097 3.915851 43 H 3.348734 7.281973 8.627157 7.722345 5.747013 44 H 7.239869 2.096559 2.144286 12.326656 4.891221 45 H 4.094969 8.303441 9.956626 5.620072 7.044592 46 H 2.439095 6.067919 8.220744 5.636901 4.840025 47 H 5.828572 9.780522 11.619279 3.483845 8.844204 48 H 4.828670 7.987620 10.190079 3.483535 7.230824 11 12 13 14 15 11 C 0.000000 12 C 2.538276 0.000000 13 C 2.516121 2.524393 0.000000 14 C 1.526016 3.890852 3.054009 0.000000 15 C 1.500162 2.876505 3.848267 2.482254 0.000000 16 C 3.166278 3.065148 1.390058 3.838593 4.484042 17 C 3.538532 3.649034 1.392207 3.573181 4.871472 18 C 3.660008 4.401072 5.861166 4.259255 2.213813 19 C 4.436981 4.368962 2.443194 4.849793 5.816367 20 C 4.712588 4.803900 2.431752 4.633063 6.126364 21 C 4.793265 2.523243 3.432190 5.994420 5.377005 22 C 3.901931 4.473831 6.137233 4.769724 2.429265 23 C 5.049947 5.066275 2.783863 5.155741 6.497179 24 C 4.919921 5.544823 6.994133 5.289981 3.574091 25 C 5.581895 3.464060 3.998271 6.491639 6.157174 26 C 6.148157 6.641977 8.275856 6.582210 4.716051 27 C 5.193923 5.856797 7.018457 5.293062 4.109247 28 C 7.334853 7.787560 9.377961 7.640695 5.960129 29 C 6.552312 7.127321 8.284430 6.557485 5.490955 30 C 7.512508 8.004026 9.386107 7.633866 6.288034 31 C 8.884215 9.333597 10.683975 8.931738 7.696454 32 H 1.090410 2.802034 2.632181 2.152568 2.108892 33 H 2.846996 1.088497 3.443979 4.169453 2.625631 34 H 2.715795 1.085477 2.893246 4.193736 3.015361 35 H 2.153254 4.161432 3.517024 1.086995 2.720451 36 H 2.163790 4.222168 2.678623 1.088683 3.432373 37 H 2.157602 4.687470 3.994299 1.088448 2.727163 38 H 3.217883 2.428081 2.676730 3.756311 3.736717 39 H 3.718469 3.897174 2.125198 3.561225 4.885828 40 H 5.153877 5.039867 3.415772 5.640477 6.466073 41 H 5.587764 5.716838 3.414000 5.323782 6.974829 42 H 4.944724 2.859080 3.758420 6.230465 5.516979 43 H 4.933375 5.329904 7.130594 5.814584 3.485183 44 H 6.436078 4.443706 4.779872 7.212158 7.011220 45 H 6.334663 6.773197 8.533443 6.910983 4.843342 46 H 4.540149 5.301800 6.187204 4.506265 3.702328 47 H 8.272178 8.666191 10.353235 8.623819 6.853527 48 H 7.012332 7.592213 8.541547 6.864663 6.119757 16 17 18 19 20 16 C 0.000000 17 C 2.366274 0.000000 18 C 6.619034 6.743656 0.000000 19 C 1.380351 2.780327 7.973318 0.000000 20 C 2.749455 1.388173 8.081403 2.420981 0.000000 21 C 3.410949 4.182106 6.837009 4.138414 4.803951 22 C 6.631846 7.218651 1.368581 7.985825 8.492443 23 C 2.357773 2.379777 8.595398 1.383271 1.382083 24 C 7.888218 7.715415 1.466497 9.231530 9.083700 25 C 4.525843 4.135298 7.347750 5.119612 4.765888 26 C 9.090138 9.062554 2.502853 10.451068 10.430069 27 C 8.092459 7.500862 2.474474 9.379751 8.865030 28 C 10.282505 10.052039 3.768516 11.633362 11.429455 29 C 9.408353 8.663613 3.750611 10.677097 10.014776 30 C 10.429855 9.878067 4.258802 11.740751 11.245822 31 C 11.772764 11.092746 5.685459 13.067610 12.448326 32 H 2.762513 3.831070 4.305351 3.980807 4.797322 33 H 4.117830 4.453437 3.631474 5.440120 5.703982 34 H 2.948166 4.200712 4.651660 4.234451 5.202655 35 H 4.557485 3.782317 4.045262 5.572657 4.940355 36 H 3.380819 2.936857 5.318461 4.155767 3.786755 37 H 4.559820 4.568878 4.300743 5.513342 5.517291 38 H 3.949194 2.842183 4.895812 4.994589 4.150750 39 H 3.343331 1.079621 6.517611 3.859906 2.142434 40 H 2.146503 3.859162 8.638092 1.078886 3.402940 41 H 3.828933 2.159408 8.837483 3.391526 1.079593 42 H 3.353573 4.695463 7.066285 4.017770 5.210552 43 H 7.544200 8.250283 2.210310 8.889866 9.512499 44 H 5.393351 4.648208 8.085637 5.858484 5.160364 45 H 9.206111 9.448415 2.733132 10.574060 10.794099 46 H 7.339180 6.553574 2.660361 8.577804 7.902022 47 H 11.206775 11.074429 4.640878 12.568391 12.452189 48 H 9.751130 8.751585 4.615184 10.961432 10.064461 21 22 23 24 25 21 C 0.000000 22 C 6.794585 0.000000 23 C 4.761422 8.801128 0.000000 24 C 7.897002 2.531792 9.738292 0.000000 25 C 2.087192 7.657331 5.202124 8.123200 0.000000 26 C 8.912042 3.017736 11.033345 1.399114 9.211168 27 C 8.143003 3.764975 9.692648 1.398731 8.033603 28 C 9.995622 4.397475 12.129860 2.417564 10.092355 29 C 9.314079 4.943839 10.918881 2.418326 9.025858 30 C 10.182079 5.202125 12.082435 2.792498 10.011561 31 C 11.437453 6.605329 13.347390 4.219174 11.125027 32 H 4.767326 4.221241 4.829638 5.677526 5.908300 33 H 3.238240 3.781101 6.088279 4.662743 3.880067 34 H 2.642304 4.406636 5.187402 5.938131 4.126743 35 H 6.316205 4.846667 5.701290 4.826436 6.494257 36 H 5.972404 5.788616 4.296456 6.344348 6.424828 37 H 6.863798 4.692709 5.909488 5.329458 7.510084 38 H 3.744392 5.590548 5.040064 5.600099 3.221369 39 H 4.667902 7.183008 3.362953 7.319142 4.212914 40 H 4.590194 8.503084 2.156423 9.959867 5.817814 41 H 5.634968 9.354036 2.137044 9.740905 5.273585 42 H 1.077114 6.822614 4.896019 8.239072 3.143602 43 H 7.510557 1.076283 9.768496 2.937854 8.441194 44 H 3.128074 8.504510 5.727131 8.733187 1.077064 45 H 8.999885 2.719123 11.276564 2.156636 9.517192 46 H 7.567348 4.027408 8.792799 2.139492 7.356085 47 H 10.826191 5.055285 13.115512 3.397026 10.980623 48 H 9.688385 5.882222 11.070259 3.398094 9.187943 26 27 28 29 30 26 C 0.000000 27 C 2.409095 0.000000 28 C 1.381126 2.782172 0.000000 29 C 2.782992 1.382010 2.421669 0.000000 30 C 2.404924 2.404244 1.399017 1.397783 0.000000 31 C 3.708784 3.708928 2.447011 2.446681 1.426677 32 H 6.798923 6.118388 8.060085 7.492801 8.367518 33 H 5.702954 5.017629 6.812996 6.248814 7.052819 34 H 6.926362 6.457398 8.164204 7.769403 8.540778 35 H 6.178786 4.575766 7.104301 5.757530 6.927791 36 H 7.654328 6.268986 8.695250 7.498572 8.630898 37 H 6.517432 5.458511 7.590763 6.699207 7.673537 38 H 6.893363 5.306215 7.759663 6.384645 7.541408 39 H 8.694881 6.927026 9.576572 7.997760 9.270386 40 H 11.122666 10.213507 12.353338 11.538145 12.548136 41 H 11.112810 9.389174 12.037408 10.459204 11.743950 42 H 9.189167 8.639004 10.351595 9.865144 10.663653 43 H 2.908083 4.307778 4.241074 5.305481 5.281290 44 H 9.823949 8.504191 10.603824 9.388819 10.407400 45 H 1.080621 3.394007 2.125332 3.863551 3.378813 46 H 3.383140 1.079584 3.861669 2.140834 3.386958 47 H 2.140117 3.862378 1.080218 3.399823 2.152151 48 H 3.863336 2.141622 3.399978 1.080356 2.150882 31 32 33 34 35 31 C 0.000000 32 H 9.764246 0.000000 33 H 8.371133 3.318626 0.000000 34 H 9.910806 2.561180 1.772614 0.000000 35 H 8.163239 3.051395 4.246437 4.686719 0.000000 36 H 9.900104 2.502384 4.719997 4.512772 1.770725 37 H 8.970849 2.478119 4.894917 4.821612 1.768287 38 H 8.714343 4.021780 2.545180 3.482324 3.454637 39 H 10.416938 4.278814 4.487998 4.651798 3.448866 40 H 13.901430 4.516183 6.118423 4.701594 6.455627 41 H 12.881969 5.766364 6.551578 6.204082 5.486738 42 H 11.964989 4.685949 3.630210 2.540512 6.708262 43 H 6.614181 5.154574 4.596355 5.166511 5.904800 44 H 11.433642 6.842565 4.767268 5.174722 7.103009 45 H 4.570258 6.834461 5.858433 6.893814 6.665231 46 H 4.584524 5.546375 4.580609 6.000854 3.685622 47 H 2.667771 8.937532 7.673745 8.976799 8.131889 48 H 2.667351 8.015417 6.768754 8.332197 5.953008 36 37 38 39 40 36 H 0.000000 37 H 1.767678 0.000000 38 H 3.935561 4.792842 0.000000 39 H 3.062281 4.609426 2.380732 0.000000 40 H 4.977122 6.181371 5.966350 4.938713 0.000000 41 H 4.436850 6.201848 4.705442 2.493247 4.286163 42 H 6.206877 6.988938 4.556942 5.337517 4.234204 43 H 6.830283 5.665708 6.565643 8.234460 9.341330 44 H 7.102167 8.264603 3.738221 4.568629 6.585423 45 H 7.989943 6.770248 7.381670 9.192339 11.158620 46 H 5.410881 4.802415 4.451708 5.925634 9.461397 47 H 9.690565 8.521913 8.767117 10.624946 13.251740 48 H 7.718406 7.075166 6.510569 7.982208 11.878159 41 42 43 44 45 41 H 0.000000 42 H 6.127800 0.000000 43 H 10.392915 7.469107 0.000000 44 H 5.467766 4.156336 9.292058 0.000000 45 H 11.550224 9.157764 2.244028 10.207065 0.000000 46 H 8.379042 8.122489 4.776647 7.799319 4.282110 47 H 13.082075 11.137349 4.688561 11.499663 2.448233 48 H 10.402878 10.324420 6.323719 9.442962 4.943874 46 47 48 46 H 0.000000 47 H 4.941885 0.000000 48 H 2.473586 4.291380 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900904 0.0620264 0.0603177 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3733646300 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3335487434 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125083.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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2280. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3569 770. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 378. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 1612 988. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55927188 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 0.000000677 -0.000003273 -0.000002003 2 9 0.000000393 -0.000003325 -0.000000880 3 9 0.000000116 0.000000022 -0.000000520 4 8 -0.000000203 0.000001380 0.000000624 5 7 -0.000000509 -0.000001747 0.000002859 6 7 0.000000342 0.000000107 -0.000001448 7 7 -0.000000824 -0.000000255 0.000004091 8 7 -0.000001017 -0.000002124 0.000005015 9 7 -0.000000441 0.000004798 0.000000373 10 6 0.000000001 -0.000000210 0.000000018 11 6 0.000000435 -0.000000661 -0.000001837 12 6 -0.000000231 -0.000001689 0.000001349 13 6 -0.000000014 -0.000000242 -0.000000103 14 6 0.000000583 0.000000997 -0.000003108 15 6 0.000000388 -0.000001016 -0.000001677 16 6 0.000000232 -0.000001727 -0.000000551 17 6 -0.000000103 0.000001394 0.000000170 18 6 0.000000303 -0.000000688 -0.000001292 19 6 0.000000361 -0.000001681 -0.000000630 20 6 -0.000000096 0.000001516 0.000000001 21 6 -0.000000474 -0.000002928 0.000003691 22 6 0.000000548 -0.000002448 -0.000001683 23 6 0.000000037 -0.000000051 -0.000000426 24 6 0.000000196 0.000000486 -0.000000962 25 6 -0.000001090 -0.000000516 0.000005180 26 6 0.000000228 -0.000000228 -0.000001004 27 6 -0.000000041 0.000002350 -0.000000622 28 6 0.000000098 0.000000844 -0.000000543 29 6 -0.000000325 0.000003455 -0.000000308 30 6 -0.000000212 0.000002704 -0.000000232 31 6 -0.000000055 0.000003923 0.000000009 32 1 0.000000620 -0.000001808 -0.000002387 33 1 -0.000000256 -0.000001637 0.000001665 34 1 0.000000058 -0.000003152 0.000000758 35 1 0.000000418 0.000002203 -0.000002594 36 1 0.000000604 0.000001342 -0.000003176 37 1 0.000000900 0.000000726 -0.000004415 38 1 -0.000000520 0.000001407 0.000001897 39 1 -0.000000280 0.000002613 0.000000474 40 1 0.000000396 -0.000002904 -0.000001018 41 1 -0.000000241 0.000002771 0.000000223 42 1 -0.000000389 -0.000004195 0.000003080 43 1 0.000000590 -0.000003428 -0.000001702 44 1 -0.000001362 0.000000435 0.000006202 45 1 0.000000396 -0.000001635 -0.000001356 46 1 -0.000000056 0.000002884 -0.000000539 47 1 0.000000150 0.000000324 -0.000000723 48 1 -0.000000332 0.000004887 0.000000060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006202 RMS 0.000001821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000201 RMS 0.000000040 Search for a local minimum. Step number 62 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 62 DE= 9.55D-11 DEPred=-3.00D-12 R=-3.18D+01 Trust test=-3.18D+01 RLast= 7.25D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 ITU= 1 0 Eigenvalues --- 0.00089 0.00247 0.00320 0.00382 0.00631 Eigenvalues --- 0.00829 0.00994 0.01259 0.01449 0.01610 Eigenvalues --- 0.01764 0.01871 0.01942 0.02121 0.02123 Eigenvalues --- 0.02180 0.02188 0.02199 0.02229 0.02232 Eigenvalues --- 0.02239 0.02243 0.02256 0.02273 0.02286 Eigenvalues --- 0.02302 0.02316 0.02320 0.02334 0.02499 Eigenvalues --- 0.02539 0.02575 0.03232 0.03345 0.04006 Eigenvalues --- 0.04776 0.04983 0.05166 0.05295 0.05613 Eigenvalues --- 0.05671 0.05748 0.06034 0.06456 0.06579 Eigenvalues --- 0.07647 0.08240 0.08634 0.09403 0.12636 Eigenvalues --- 0.14584 0.15439 0.15589 0.15984 0.15989 Eigenvalues --- 0.16001 0.16001 0.16003 0.16005 0.16016 Eigenvalues --- 0.16036 0.16054 0.16084 0.16553 0.17222 Eigenvalues --- 0.18033 0.19748 0.20348 0.21875 0.22196 Eigenvalues --- 0.22495 0.22861 0.23117 0.23906 0.24078 Eigenvalues --- 0.24371 0.24636 0.24746 0.24970 0.25076 Eigenvalues --- 0.25271 0.25870 0.26481 0.27046 0.27842 Eigenvalues --- 0.28671 0.29504 0.29869 0.30446 0.31943 Eigenvalues --- 0.33225 0.33723 0.34198 0.34651 0.34966 Eigenvalues --- 0.35018 0.35069 0.35352 0.35455 0.35883 Eigenvalues --- 0.35935 0.35949 0.35987 0.36026 0.36068 Eigenvalues --- 0.36152 0.36317 0.36454 0.36511 0.36922 Eigenvalues --- 0.37665 0.41669 0.42194 0.42557 0.42990 Eigenvalues --- 0.43536 0.44900 0.45424 0.46435 0.46717 Eigenvalues --- 0.47076 0.47395 0.48010 0.48164 0.48352 Eigenvalues --- 0.48611 0.49838 0.50222 0.51947 0.52440 Eigenvalues --- 0.53599 0.53851 0.55981 0.57505 0.61676 Eigenvalues --- 0.65691 0.66541 1.28759 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-2.97155934D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.24726 0.75274 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001877 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29424 0.00000 0.00000 -0.00000 -0.00000 3.29424 R2 3.23197 -0.00000 0.00000 0.00000 0.00000 3.23197 R3 2.55482 -0.00000 0.00000 -0.00000 -0.00000 2.55482 R4 2.53272 -0.00000 -0.00000 -0.00000 -0.00000 2.53272 R5 2.65782 0.00000 -0.00000 0.00000 -0.00000 2.65782 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55153 -0.00000 0.00000 -0.00000 -0.00000 2.55153 R8 2.73095 -0.00000 -0.00000 -0.00000 -0.00000 2.73095 R9 2.53005 -0.00000 0.00000 -0.00000 0.00000 2.53005 R10 2.44772 0.00000 0.00000 0.00000 0.00000 2.44772 R11 2.59991 0.00000 -0.00000 -0.00000 -0.00000 2.59991 R12 2.49500 0.00000 0.00000 0.00000 0.00000 2.49500 R13 2.49655 0.00000 -0.00000 0.00000 0.00000 2.49655 R14 2.55513 -0.00000 0.00000 -0.00000 -0.00000 2.55513 R15 2.19128 -0.00000 0.00000 0.00000 0.00000 2.19128 R16 2.93565 0.00000 0.00000 -0.00000 0.00000 2.93565 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88452 0.00000 0.00000 0.00000 0.00000 2.88452 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83490 0.00000 0.00000 0.00000 0.00000 2.83490 R21 2.06058 0.00000 -0.00000 0.00000 0.00000 2.06058 R22 2.05696 -0.00000 -0.00000 0.00000 -0.00000 2.05696 R23 2.05125 -0.00000 -0.00000 0.00000 -0.00000 2.05125 R24 2.62683 -0.00000 -0.00000 0.00000 -0.00000 2.62683 R25 2.63089 -0.00000 0.00000 -0.00000 0.00000 2.63089 R26 2.05412 0.00000 -0.00000 0.00000 0.00000 2.05412 R27 2.05731 -0.00000 -0.00000 0.00000 -0.00000 2.05731 R28 2.05687 -0.00000 -0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 -0.00000 -0.00000 -0.00000 2.60848 R30 2.62327 0.00000 0.00000 0.00000 0.00000 2.62327 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58624 -0.00000 -0.00000 -0.00000 -0.00000 2.58624 R33 2.77128 0.00000 -0.00000 0.00000 -0.00000 2.77128 R34 2.61400 0.00000 0.00000 0.00000 0.00000 2.61400 R35 2.03880 0.00000 -0.00000 0.00000 0.00000 2.03880 R36 2.61176 0.00000 0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03545 0.00000 -0.00000 0.00000 -0.00000 2.03545 R39 2.03388 -0.00000 0.00000 -0.00000 0.00000 2.03388 R40 2.64394 0.00000 -0.00000 -0.00000 -0.00000 2.64394 R41 2.64322 0.00000 0.00000 0.00000 0.00000 2.64322 R42 2.03536 0.00000 0.00000 -0.00000 -0.00000 2.03536 R43 2.60995 0.00000 0.00000 -0.00000 0.00000 2.60995 R44 2.04208 -0.00000 -0.00000 -0.00000 -0.00000 2.04208 R45 2.61162 -0.00000 -0.00000 -0.00000 -0.00000 2.61162 R46 2.04012 -0.00000 0.00000 0.00000 0.00000 2.04012 R47 2.64376 0.00000 0.00000 0.00000 0.00000 2.64376 R48 2.04132 0.00000 0.00000 -0.00000 0.00000 2.04132 R49 2.64143 0.00000 0.00000 0.00000 0.00000 2.64143 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69603 0.00000 0.00000 0.00000 0.00000 2.69603 A1 1.56030 0.00000 0.00000 0.00000 0.00000 1.56030 A2 1.86446 -0.00000 -0.00000 -0.00000 -0.00000 1.86446 A3 2.09305 -0.00000 -0.00000 0.00000 0.00000 2.09305 A4 1.91283 0.00000 0.00000 -0.00000 0.00000 1.91283 A5 2.26839 0.00000 -0.00000 0.00000 -0.00000 2.26839 A6 1.95332 -0.00000 -0.00000 -0.00000 -0.00000 1.95332 A7 1.79044 0.00000 -0.00000 0.00000 -0.00000 1.79044 A8 1.79170 -0.00000 -0.00000 -0.00000 -0.00000 1.79170 A9 1.87202 -0.00000 0.00000 0.00000 0.00000 1.87202 A10 1.89700 -0.00000 0.00000 0.00000 0.00000 1.89700 A11 1.92941 0.00000 -0.00000 -0.00000 -0.00000 1.92941 A12 1.92145 0.00000 0.00000 -0.00000 -0.00000 1.92145 A13 1.91215 -0.00000 -0.00000 -0.00000 -0.00000 1.91215 A14 1.93090 -0.00000 0.00000 0.00000 0.00000 1.93090 A15 1.93901 -0.00000 -0.00000 0.00000 0.00000 1.93901 A16 1.94823 0.00000 -0.00000 0.00000 0.00000 1.94823 A17 1.85396 0.00000 0.00000 -0.00000 -0.00000 1.85396 A18 1.92368 -0.00000 -0.00000 -0.00000 -0.00000 1.92368 A19 1.91271 0.00000 -0.00000 0.00000 -0.00000 1.91271 A20 1.88398 -0.00000 0.00000 -0.00000 0.00000 1.88398 A21 1.92838 -0.00000 -0.00000 0.00000 0.00000 1.92838 A22 1.90165 0.00000 0.00000 0.00000 0.00000 1.90165 A23 1.88102 0.00000 -0.00000 0.00000 -0.00000 1.88102 A24 1.89118 0.00000 0.00000 -0.00000 -0.00000 1.89118 A25 1.95426 0.00000 -0.00000 -0.00000 -0.00000 1.95426 A26 1.90677 -0.00000 -0.00000 -0.00000 -0.00000 1.90677 A27 2.13823 -0.00000 0.00000 -0.00000 0.00000 2.13823 A28 2.11114 0.00000 -0.00000 -0.00000 -0.00000 2.11114 A29 2.03381 0.00000 -0.00000 0.00000 -0.00000 2.03381 A30 1.91715 0.00000 -0.00000 -0.00000 -0.00000 1.91715 A31 1.93000 -0.00000 0.00000 -0.00000 0.00000 1.93000 A32 1.92166 -0.00000 -0.00000 -0.00000 -0.00000 1.92166 A33 1.90157 0.00000 0.00000 -0.00000 0.00000 1.90157 A34 1.89802 0.00000 -0.00000 0.00000 0.00000 1.89802 A35 1.89490 0.00000 -0.00000 0.00000 0.00000 1.89490 A36 1.98687 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3.13998 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00024 -0.00000 -0.00000 -0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13898 -0.00000 -0.00000 0.00000 -0.00000 3.13898 D120 -0.00120 -0.00000 -0.00000 -0.00000 -0.00000 -0.00120 D121 0.00059 -0.00000 0.00000 0.00000 0.00000 0.00059 D122 3.14076 -0.00000 -0.00000 0.00000 -0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 -0.00000 0.00000 -3.14159 D124 -0.00142 -0.00000 -0.00000 0.00000 -0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000128 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.372746D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746892 -1.564136 2.599594 2 9 0 -3.557587 -0.955818 1.729733 3 9 0 -6.923198 -0.957228 -1.512978 4 8 0 -0.782842 0.323486 -1.210055 5 7 0 -2.190902 1.985913 0.815891 6 7 0 1.565311 -1.041175 0.233473 7 7 0 -1.983120 2.729347 -0.291901 8 7 0 -3.806827 3.454476 0.811464 9 7 0 8.667542 0.760211 -1.745536 10 6 0 -1.504056 -0.181387 -0.113207 11 6 0 -0.862954 -1.542768 0.272711 12 6 0 -1.381217 0.814029 1.059960 13 6 0 -2.968625 -0.393988 -0.487101 14 6 0 -0.774573 -2.470493 -0.935693 15 6 0 0.493555 -1.360725 0.886901 16 6 0 -3.929621 -0.773400 0.442842 17 6 0 -3.407218 -0.212893 -1.795948 18 6 0 2.658497 -0.932431 1.061715 19 6 0 -5.260532 -0.969396 0.133599 20 6 0 -4.733931 -0.399038 -2.159550 21 6 0 -3.286711 2.421436 1.449947 22 6 0 2.399188 -1.179558 2.382586 23 6 0 -5.637091 -0.774503 -1.183086 24 6 0 3.955957 -0.572926 0.480367 25 6 0 -2.977229 3.597040 -0.246681 26 6 0 5.120933 -0.527758 1.253873 27 6 0 4.037547 -0.266582 -0.881964 28 6 0 6.333087 -0.184557 0.687828 29 6 0 5.244994 0.077237 -1.459729 30 6 0 6.401469 0.120420 -0.675829 31 6 0 7.651559 0.473545 -1.265731 32 1 0 -1.516166 -1.984545 1.025798 33 1 0 -0.338948 1.115950 1.145650 34 1 0 -1.705544 0.376905 1.999105 35 1 0 -0.101741 -2.047466 -1.677247 36 1 0 -1.756314 -2.606966 -1.386016 37 1 0 -0.393780 -3.444131 -0.632795 38 1 0 -1.027187 1.259517 -1.300503 39 1 0 -2.679519 0.075296 -2.539577 40 1 0 -5.971721 -1.259395 0.891297 41 1 0 -5.066865 -0.257679 -3.176749 42 1 0 -3.654077 1.967712 2.355128 43 1 0 3.073911 -1.158358 3.220850 44 1 0 -3.099291 4.356416 -1.000679 45 1 0 5.085757 -0.766896 2.307114 46 1 0 3.138016 -0.301561 -1.477887 47 1 0 7.227686 -0.153322 1.292465 48 1 0 5.299087 0.312958 -2.512668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433424 0.000000 3 F 8.724212 4.673598 0.000000 4 O 4.518477 4.240069 6.279806 0.000000 5 N 4.941162 3.369973 6.039895 2.975022 0.000000 6 N 2.557699 5.337618 8.666714 3.075695 4.859178 7 N 5.852154 4.488473 6.283807 2.841098 1.350211 8 N 7.008583 4.511765 5.880300 4.799388 2.183554 9 N 9.328421 12.824821 15.686773 9.475612 11.223594 10 C 3.786562 2.865861 5.650521 1.406457 2.456048 11 C 2.829566 3.119050 6.344928 2.384935 3.809210 12 C 3.543302 2.884014 6.361675 2.398260 1.445155 13 C 4.970111 2.361542 4.124113 2.411448 2.822511 14 C 3.954060 4.140520 6.358366 2.807430 4.993354 15 C 1.743236 4.157652 7.805797 2.977077 4.290844 16 C 5.210242 1.351953 3.580576 3.719872 3.282700 17 C 6.197038 3.606241 3.605027 2.741956 3.624345 18 C 2.533447 6.251920 9.921620 4.310579 5.665142 19 C 6.521042 2.334063 2.340048 4.850428 4.315321 20 C 7.351621 4.101257 2.350004 4.127310 4.583474 21 C 5.785881 3.399631 5.780859 4.212644 1.338844 22 C 1.710285 5.996620 10.106025 5.029069 5.791690 23 C 7.462401 3.583536 1.340257 4.976950 4.846857 24 C 3.971362 7.626328 11.066939 5.110509 6.666642 25 C 6.971950 4.997153 6.157559 4.057041 2.084010 26 C 4.692257 8.702091 12.365315 6.453691 7.744244 27 C 4.963194 8.061145 11.000595 4.867440 6.837399 28 C 6.063304 9.975261 13.459928 7.382175 8.796916 29 C 6.277350 9.419411 12.212201 6.038028 8.007125 30 C 6.748360 10.301835 13.394361 7.207008 8.918191 31 C 8.171126 11.690202 14.646903 8.435919 10.173222 32 H 2.788371 2.391904 6.061086 3.296030 4.032849 33 H 3.236644 3.872081 7.397211 2.524756 2.072514 34 H 3.184756 2.297558 6.429507 3.339602 2.055353 35 H 4.386931 4.974142 6.909984 2.510693 5.181552 36 H 4.820646 3.959643 5.425352 3.092921 5.111928 37 H 3.909457 4.667217 7.042209 3.831388 5.900315 38 H 5.131386 4.526915 6.302543 0.971617 2.522104 39 H 6.390548 4.478974 4.486515 2.329508 3.892090 40 H 6.939086 2.573554 2.603296 5.817702 4.983202 41 H 8.298960 5.180626 2.589107 4.749577 5.407961 42 H 5.648207 2.991230 5.848476 4.863949 2.123785 43 H 2.442464 6.800089 11.063081 6.058327 6.586996 44 H 7.925152 5.990410 6.566546 4.655567 3.121599 45 H 4.421185 8.664667 12.603346 6.928194 7.921583 46 H 4.892588 7.453052 10.082617 3.979390 6.236291 47 H 6.760153 10.823924 14.448679 8.405863 9.670226 48 H 7.097970 9.901941 12.328707 6.219869 8.365287 6 7 8 9 10 6 N 0.000000 7 N 5.204249 0.000000 8 N 7.028856 2.251474 0.000000 9 N 7.589674 10.928273 13.015652 0.000000 10 C 3.206312 2.955301 4.401962 10.344685 0.000000 11 C 2.479839 4.452473 5.824868 10.010364 1.553481 12 C 3.578671 2.420384 3.594063 10.433181 1.543458 13 C 4.636233 3.280936 4.147231 11.760792 1.526420 14 C 2.980764 5.377117 6.881306 10.012334 2.539416 15 C 1.295276 4.924651 6.456403 8.845459 2.526165 16 C 5.505435 4.074059 4.245692 12.877480 2.557936 17 C 5.434211 3.598192 4.517507 12.114013 2.540598 18 C 1.375815 6.065105 7.817160 6.845021 4.389916 19 C 6.826950 4.960159 4.705677 14.160294 3.846164 20 C 6.768999 4.565289 4.953384 13.457888 3.829750 21 C 6.083716 2.197316 1.321118 12.484989 3.520795 22 C 2.309369 6.452677 7.902994 7.752184 4.739266 23 C 7.345226 5.140299 5.021190 14.397716 4.310267 24 C 2.448552 6.839155 8.751594 5.378748 5.506122 25 C 6.509858 1.320299 1.352119 12.078694 4.057655 26 C 3.734603 7.966538 9.785643 4.820140 6.773431 27 C 2.820664 6.750718 8.845799 4.820469 5.595320 28 C 4.865380 8.866228 10.773843 3.501932 7.877974 29 C 4.202124 7.787370 9.924692 3.501710 6.886921 30 C 5.056141 8.789495 10.841461 2.586251 7.931265 31 C 6.448597 9.943038 12.020619 1.159574 9.251083 32 H 3.318618 4.916824 5.905592 10.905132 2.132806 33 H 3.018519 2.715309 4.196018 9.465853 2.150647 34 H 3.978303 3.295412 3.911179 11.034952 2.194117 35 H 2.728101 5.317584 7.084681 9.208042 2.809797 36 H 4.013433 5.452042 6.765693 10.960105 2.750839 37 H 3.219108 6.383888 7.831062 10.050982 3.485424 38 H 3.790423 2.022742 4.123669 9.717774 1.926987 39 H 5.191811 3.546970 4.890720 11.395412 2.708296 40 H 7.568831 5.763589 5.187843 15.011320 4.704377 41 H 7.498615 5.172442 5.592283 13.846241 4.699438 42 H 6.387239 3.221637 2.148650 13.042078 3.915851 43 H 3.348734 7.281979 8.627162 7.722345 5.747015 44 H 7.239864 2.096559 2.144287 12.326633 4.891221 45 H 4.094967 8.303470 9.956656 5.620073 7.044602 46 H 2.439095 6.067866 8.220692 5.636901 4.840003 47 H 5.828571 9.780539 11.619297 3.483845 8.844209 48 H 4.828670 7.987570 10.190027 3.483535 7.230805 11 12 13 14 15 11 C 0.000000 12 C 2.538276 0.000000 13 C 2.516120 2.524394 0.000000 14 C 1.526016 3.890852 3.054009 0.000000 15 C 1.500162 2.876504 3.848267 2.482254 0.000000 16 C 3.166279 3.065148 1.390058 3.838595 4.484042 17 C 3.538531 3.649035 1.392207 3.573180 4.871472 18 C 3.660008 4.401070 5.861166 4.259254 2.213813 19 C 4.436981 4.368962 2.443194 4.849794 5.816367 20 C 4.712587 4.803901 2.431752 4.633063 6.126363 21 C 4.793265 2.523243 3.432192 5.994421 5.377005 22 C 3.901931 4.473835 6.137234 4.769722 2.429266 23 C 5.049947 5.066275 2.783863 5.155741 6.497179 24 C 4.919921 5.544818 6.994130 5.289982 3.574091 25 C 5.581895 3.464060 3.998272 6.491640 6.157174 26 C 6.148156 6.641984 8.275859 6.582204 4.716050 27 C 5.193922 5.856773 7.018447 5.293072 4.109247 28 C 7.334852 7.787563 9.377962 7.640691 5.960128 29 C 6.552312 7.127298 8.284419 6.557494 5.490954 30 C 7.512507 8.004015 9.386101 7.633868 6.288033 31 C 8.884213 9.333585 10.683969 8.931741 7.696453 32 H 1.090410 2.802034 2.632180 2.152568 2.108892 33 H 2.846996 1.088497 3.443979 4.169453 2.625631 34 H 2.715794 1.085477 2.893246 4.193736 3.015360 35 H 2.153254 4.161431 3.517025 1.086995 2.720450 36 H 2.163790 4.222168 2.678623 1.088683 3.432373 37 H 2.157602 4.687470 3.994299 1.088448 2.727163 38 H 3.217883 2.428081 2.676730 3.756311 3.736718 39 H 3.718468 3.897175 2.125198 3.561223 4.885828 40 H 5.153878 5.039867 3.415772 5.640479 6.466072 41 H 5.587763 5.716839 3.414000 5.323781 6.974829 42 H 4.944724 2.859080 3.758422 6.230466 5.516978 43 H 4.933375 5.329908 7.130596 5.814583 3.485183 44 H 6.436078 4.443706 4.779872 7.212158 7.011221 45 H 6.334661 6.773217 8.533450 6.910970 4.843341 46 H 4.540149 5.301762 6.187186 4.506284 3.702327 47 H 8.272177 8.666202 10.353239 8.623812 6.853526 48 H 7.012332 7.592180 8.541532 6.864678 6.119756 16 17 18 19 20 16 C 0.000000 17 C 2.366274 0.000000 18 C 6.619034 6.743655 0.000000 19 C 1.380350 2.780327 7.973317 0.000000 20 C 2.749455 1.388173 8.081402 2.420981 0.000000 21 C 3.410949 4.182110 6.837006 4.138415 4.803955 22 C 6.631848 7.218653 1.368581 7.985826 8.492444 23 C 2.357773 2.379777 8.595398 1.383271 1.382083 24 C 7.888216 7.715412 1.466497 9.231528 9.083698 25 C 4.525841 4.135300 7.347749 5.119611 4.765890 26 C 9.090140 9.062556 2.502853 10.451070 10.430071 27 C 8.092450 7.500851 2.474474 9.379743 8.865021 28 C 10.282506 10.052039 3.768516 11.633363 11.429455 29 C 9.408344 8.663602 3.750610 10.677088 10.014766 30 C 10.429850 9.878062 4.258802 11.740747 11.245817 31 C 11.772758 11.092740 5.685459 13.067604 12.448320 32 H 2.762513 3.831068 4.305352 3.980806 4.797321 33 H 4.117830 4.453438 3.631472 5.440120 5.703983 34 H 2.948166 4.200713 4.651658 4.234451 5.202656 35 H 4.557487 3.782318 4.045261 5.572658 4.940356 36 H 3.380821 2.936855 5.318460 4.155768 3.786754 37 H 4.559821 4.568876 4.300744 5.513342 5.517289 38 H 3.949193 2.842183 4.895812 4.994588 4.150749 39 H 3.343331 1.079621 6.517610 3.859906 2.142434 40 H 2.146503 3.859162 8.638091 1.078886 3.402940 41 H 3.828933 2.159408 8.837482 3.391526 1.079593 42 H 3.353574 4.695467 7.066282 4.017772 5.210557 43 H 7.544202 8.250284 2.210310 8.889868 9.512500 44 H 5.393350 4.648210 8.085636 5.858483 5.160366 45 H 9.206118 9.448421 2.733132 10.574066 10.794104 46 H 7.339164 6.553558 2.660360 8.577791 7.902008 47 H 11.206778 11.074432 4.640878 12.568394 12.452192 48 H 9.751116 8.751569 4.615184 10.961419 10.064447 21 22 23 24 25 21 C 0.000000 22 C 6.794588 0.000000 23 C 4.761425 8.801129 0.000000 24 C 7.896995 2.531792 9.738290 0.000000 25 C 2.087192 7.657336 5.202125 8.123194 0.000000 26 C 8.912052 3.017736 11.033347 1.399114 9.211181 27 C 8.142973 3.764975 9.692640 1.398731 8.033569 28 C 9.995626 4.397475 12.129860 2.417564 10.092361 29 C 9.314047 4.943838 10.918872 2.418326 9.025821 30 C 10.182064 5.202124 12.082430 2.792498 10.011545 31 C 11.437436 6.605329 13.347384 4.219174 11.125008 32 H 4.767326 4.221242 4.829637 5.677526 5.908299 33 H 3.238240 3.781105 6.088280 4.662737 3.880067 34 H 2.642304 4.406638 5.187402 5.938126 4.126742 35 H 6.316206 4.846665 5.701292 4.826436 6.494258 36 H 5.972406 5.788615 4.296456 6.344348 6.424828 37 H 6.863799 4.692706 5.909487 5.329462 7.510085 38 H 3.744393 5.590552 5.040063 5.600095 3.221369 39 H 4.667906 7.183009 3.362953 7.319139 4.212918 40 H 4.590194 8.503085 2.156423 9.959865 5.817812 41 H 5.634973 9.354037 2.137044 9.740903 5.273589 42 H 1.077114 6.822616 4.896023 8.239065 3.143602 43 H 7.510561 1.076283 9.768497 2.937854 8.441200 44 H 3.128074 8.504515 5.727131 8.733180 1.077064 45 H 8.999912 2.719124 11.276570 2.156636 9.517224 46 H 7.567301 4.027406 8.792786 2.139492 7.356030 47 H 10.826206 5.055286 13.115514 3.397026 10.980641 48 H 9.688340 5.882221 11.070246 3.398094 9.187889 26 27 28 29 30 26 C 0.000000 27 C 2.409095 0.000000 28 C 1.381126 2.782172 0.000000 29 C 2.782993 1.382010 2.421670 0.000000 30 C 2.404923 2.404244 1.399017 1.397783 0.000000 31 C 3.708784 3.708928 2.447011 2.446681 1.426677 32 H 6.798922 6.118389 8.060084 7.492802 8.367518 33 H 5.702963 5.017601 6.813000 6.248786 7.052807 34 H 6.926368 6.457378 8.164207 7.769383 8.540768 35 H 6.178779 4.575776 7.104296 5.757539 6.927792 36 H 7.654323 6.268994 8.695246 7.498579 8.630899 37 H 6.517423 5.458531 7.590758 6.699225 7.673544 38 H 6.893372 5.306193 7.759667 6.384622 7.541398 39 H 8.694883 6.927015 9.576572 7.997749 9.270380 40 H 11.122668 10.213500 12.353339 11.538137 12.548132 41 H 11.112812 9.389165 12.037408 10.459195 11.743945 42 H 9.189175 8.638976 10.351598 9.865115 10.663639 43 H 2.908084 4.307777 4.241075 5.305480 5.281290 44 H 9.823963 8.504156 10.603832 9.388781 10.407384 45 H 1.080621 3.394007 2.125333 3.863551 3.378814 46 H 3.383140 1.079584 3.861669 2.140834 3.386958 47 H 2.140117 3.862378 1.080218 3.399824 2.152151 48 H 3.863337 2.141622 3.399978 1.080356 2.150882 31 32 33 34 35 31 C 0.000000 32 H 9.764246 0.000000 33 H 8.371119 3.318627 0.000000 34 H 9.910795 2.561180 1.772613 0.000000 35 H 8.163241 3.051395 4.246436 4.686718 0.000000 36 H 9.900106 2.502384 4.719997 4.512773 1.770725 37 H 8.970857 2.478118 4.894917 4.821612 1.768287 38 H 8.714332 4.021780 2.545182 3.482324 3.454637 39 H 10.416931 4.278812 4.487999 4.651798 3.448865 40 H 13.901425 4.516183 6.118423 4.701594 6.455629 41 H 12.881963 5.766362 6.551580 6.204083 5.486738 42 H 11.964972 4.685949 3.630209 2.540512 6.708263 43 H 6.614180 5.154575 4.596360 5.166515 5.904797 44 H 11.433622 6.842564 4.767268 5.174722 7.103010 45 H 4.570258 6.834459 5.858458 6.893832 6.665218 46 H 4.584524 5.546376 4.580564 6.000822 3.685642 47 H 2.667771 8.937530 7.673758 8.976808 8.131881 48 H 2.667351 8.015419 6.768716 8.332169 5.953022 36 37 38 39 40 36 H 0.000000 37 H 1.767678 0.000000 38 H 3.935559 4.792842 0.000000 39 H 3.062277 4.609424 2.380732 0.000000 40 H 4.977124 6.181372 5.966349 4.938713 0.000000 41 H 4.436848 6.201846 4.705441 2.493247 4.286163 42 H 6.206879 6.988938 4.556942 5.337521 4.234205 43 H 6.830282 5.665705 6.565649 8.234462 9.341332 44 H 7.102166 8.264603 3.738221 4.568632 6.585420 45 H 7.989932 6.770227 7.381689 9.192346 11.158625 46 H 5.410897 4.802449 4.451668 5.925616 9.461385 47 H 9.690557 8.521901 8.767128 10.624949 13.251743 48 H 7.718419 7.075194 6.510535 7.982191 11.878148 41 42 43 44 45 41 H 0.000000 42 H 6.127805 0.000000 43 H 10.392916 7.469110 0.000000 44 H 5.467769 4.156336 9.292064 0.000000 45 H 11.550229 9.157788 2.244032 10.207098 0.000000 46 H 8.379029 8.122446 4.776645 7.799262 4.282110 47 H 13.082078 11.137361 4.688562 11.499684 2.448234 48 H 10.402864 10.324378 6.323717 9.442903 4.943874 46 47 48 46 H 0.000000 47 H 4.941885 0.000000 48 H 2.473587 4.291381 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900900 0.0620265 0.0603177 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3735652978 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3337494124 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125083.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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1635. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3447 796. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2557. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 2228 2067. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55927188 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 0.000000629 -0.000003253 -0.000001995 2 9 0.000000407 -0.000003336 -0.000000809 3 9 0.000000122 0.000000026 -0.000000524 4 8 -0.000000234 0.000001363 0.000000640 5 7 -0.000000563 -0.000001699 0.000003018 6 7 0.000000252 0.000000120 -0.000001354 7 7 -0.000000805 -0.000000104 0.000003823 8 7 -0.000000909 -0.000002258 0.000005118 9 7 -0.000000400 0.000004800 0.000000376 10 6 0.000000031 -0.000000288 0.000000002 11 6 0.000000466 -0.000000645 -0.000001841 12 6 -0.000000122 -0.000001893 0.000001331 13 6 0.000000082 -0.000000191 -0.000000131 14 6 0.000000596 0.000001039 -0.000003089 15 6 0.000000480 -0.000001025 -0.000001767 16 6 0.000000227 -0.000001723 -0.000000520 17 6 -0.000000158 0.000001412 0.000000111 18 6 0.000000343 -0.000000650 -0.000001415 19 6 0.000000221 -0.000001696 -0.000000716 20 6 -0.000000107 0.000001511 0.000000038 21 6 -0.000000721 -0.000002806 0.000003671 22 6 0.000000524 -0.000002487 -0.000001644 23 6 0.000000104 -0.000000044 -0.000000403 24 6 0.000000194 0.000000489 -0.000000973 25 6 -0.000001051 -0.000000565 0.000005201 26 6 0.000000188 -0.000000209 -0.000001032 27 6 -0.000000031 0.000002312 -0.000000554 28 6 0.000000081 0.000000893 -0.000000665 29 6 -0.000000179 0.000003440 -0.000000242 30 6 -0.000000128 0.000002732 -0.000000299 31 6 -0.000000271 0.000003874 0.000000072 32 1 0.000000626 -0.000001811 -0.000002374 33 1 -0.000000234 -0.000001620 0.000001647 34 1 0.000000032 -0.000003153 0.000000800 35 1 0.000000402 0.000002192 -0.000002578 36 1 0.000000593 0.000001335 -0.000003185 37 1 0.000000901 0.000000726 -0.000004420 38 1 -0.000000512 0.000001443 0.000001906 39 1 -0.000000271 0.000002611 0.000000472 40 1 0.000000417 -0.000002906 -0.000001011 41 1 -0.000000232 0.000002772 0.000000248 42 1 -0.000000365 -0.000004186 0.000003055 43 1 0.000000597 -0.000003418 -0.000001669 44 1 -0.000001363 0.000000434 0.000006211 45 1 0.000000402 -0.000001617 -0.000001348 46 1 -0.000000068 0.000002860 -0.000000550 47 1 0.000000145 0.000000346 -0.000000710 48 1 -0.000000338 0.000004854 0.000000078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006211 RMS 0.000001820 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 0.000000016 Search for a local minimum. Step number 63 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 63 DE= -4.82D-11 DEPred=-1.37D-11 R= 3.51D+00 Trust test= 3.51D+00 RLast= 5.66D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 ITU= 1 1 0 Eigenvalues --- 0.00095 0.00221 0.00303 0.00391 0.00627 Eigenvalues --- 0.00830 0.00993 0.01269 0.01440 0.01610 Eigenvalues --- 0.01762 0.01871 0.01940 0.02121 0.02123 Eigenvalues --- 0.02180 0.02188 0.02202 0.02228 0.02233 Eigenvalues --- 0.02240 0.02244 0.02256 0.02272 0.02286 Eigenvalues --- 0.02303 0.02316 0.02320 0.02334 0.02501 Eigenvalues --- 0.02540 0.02575 0.03231 0.03350 0.04029 Eigenvalues --- 0.04799 0.04996 0.05165 0.05295 0.05617 Eigenvalues --- 0.05672 0.05749 0.06029 0.06464 0.06597 Eigenvalues --- 0.07638 0.08251 0.08582 0.09419 0.12627 Eigenvalues --- 0.14670 0.15450 0.15588 0.15984 0.15991 Eigenvalues --- 0.16000 0.16002 0.16003 0.16006 0.16012 Eigenvalues --- 0.16031 0.16052 0.16084 0.16538 0.17218 Eigenvalues --- 0.18112 0.19737 0.20540 0.21902 0.22182 Eigenvalues --- 0.22604 0.22877 0.23100 0.23949 0.24073 Eigenvalues --- 0.24348 0.24660 0.24748 0.24969 0.25078 Eigenvalues --- 0.25274 0.25862 0.26462 0.27200 0.27974 Eigenvalues --- 0.28679 0.29502 0.29987 0.30553 0.32079 Eigenvalues --- 0.33249 0.33765 0.34202 0.34652 0.34963 Eigenvalues --- 0.35014 0.35068 0.35353 0.35462 0.35877 Eigenvalues --- 0.35934 0.35950 0.35992 0.36027 0.36063 Eigenvalues --- 0.36147 0.36320 0.36456 0.36510 0.36934 Eigenvalues --- 0.37640 0.41620 0.42204 0.42575 0.42991 Eigenvalues --- 0.43543 0.45020 0.45501 0.46415 0.46707 Eigenvalues --- 0.47062 0.47400 0.47969 0.48184 0.48346 Eigenvalues --- 0.48583 0.49723 0.50142 0.51986 0.52536 Eigenvalues --- 0.53574 0.53853 0.55942 0.57524 0.61981 Eigenvalues --- 0.65680 0.66596 1.28742 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-2.63537188D-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: 0.82707 0.17293 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000645 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29424 0.00000 0.00000 0.00000 0.00000 3.29424 R2 3.23197 0.00000 -0.00000 0.00000 -0.00000 3.23197 R3 2.55482 0.00000 0.00000 0.00000 0.00000 2.55482 R4 2.53272 -0.00000 0.00000 0.00000 0.00000 2.53272 R5 2.65782 -0.00000 0.00000 -0.00000 -0.00000 2.65782 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55153 0.00000 0.00000 0.00000 0.00000 2.55153 R8 2.73095 0.00000 0.00000 0.00000 0.00000 2.73095 R9 2.53005 0.00000 -0.00000 0.00000 0.00000 2.53005 R10 2.44772 -0.00000 -0.00000 -0.00000 -0.00000 2.44772 R11 2.59991 -0.00000 0.00000 0.00000 0.00000 2.59991 R12 2.49500 -0.00000 -0.00000 -0.00000 -0.00000 2.49500 R13 2.49655 -0.00000 -0.00000 -0.00000 -0.00000 2.49655 R14 2.55513 0.00000 0.00000 0.00000 0.00000 2.55513 R15 2.19128 -0.00000 -0.00000 -0.00000 -0.00000 2.19128 R16 2.93565 0.00000 -0.00000 0.00000 0.00000 2.93565 R17 2.91671 -0.00000 -0.00000 -0.00000 -0.00000 2.91671 R18 2.88452 -0.00000 -0.00000 -0.00000 -0.00000 2.88452 R19 2.88375 -0.00000 -0.00000 -0.00000 -0.00000 2.88375 R20 2.83490 -0.00000 -0.00000 -0.00000 -0.00000 2.83490 R21 2.06058 0.00000 -0.00000 -0.00000 -0.00000 2.06058 R22 2.05696 0.00000 0.00000 0.00000 0.00000 2.05696 R23 2.05125 0.00000 0.00000 0.00000 0.00000 2.05125 R24 2.62683 0.00000 0.00000 0.00000 0.00000 2.62683 R25 2.63089 0.00000 -0.00000 0.00000 0.00000 2.63089 R26 2.05412 -0.00000 -0.00000 -0.00000 -0.00000 2.05412 R27 2.05731 0.00000 0.00000 -0.00000 -0.00000 2.05731 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62327 -0.00000 -0.00000 -0.00000 -0.00000 2.62327 R31 2.04019 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000032 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-8.894539D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746893 -1.564126 2.599595 2 9 0 -3.557588 -0.955823 1.729731 3 9 0 -6.923196 -0.957231 -1.512984 4 8 0 -0.782842 0.323491 -1.210051 5 7 0 -2.190908 1.985913 0.815895 6 7 0 1.565312 -1.041173 0.233473 7 7 0 -1.983123 2.729350 -0.291895 8 7 0 -3.806836 3.454471 0.811465 9 7 0 8.667547 0.760197 -1.745541 10 6 0 -1.504057 -0.181384 -0.113205 11 6 0 -0.862953 -1.542765 0.272712 12 6 0 -1.381221 0.814030 1.059964 13 6 0 -2.968625 -0.393987 -0.487101 14 6 0 -0.774571 -2.470489 -0.935693 15 6 0 0.493557 -1.360721 0.886902 16 6 0 -3.929621 -0.773404 0.442840 17 6 0 -3.407217 -0.212889 -1.795948 18 6 0 2.658499 -0.932428 1.061715 19 6 0 -5.260531 -0.969401 0.133595 20 6 0 -4.733929 -0.399035 -2.159551 21 6 0 -3.286720 2.421431 1.449949 22 6 0 2.399189 -1.179550 2.382587 23 6 0 -5.637089 -0.774505 -1.183090 24 6 0 3.955959 -0.572925 0.480365 25 6 0 -2.977235 3.597040 -0.246675 26 6 0 5.120934 -0.527754 1.253873 27 6 0 4.037550 -0.266590 -0.881967 28 6 0 6.333089 -0.184556 0.687827 29 6 0 5.244998 0.077226 -1.459733 30 6 0 6.401472 0.120413 -0.675832 31 6 0 7.651563 0.473535 -1.265735 32 1 0 -1.516164 -1.984544 1.025799 33 1 0 -0.338952 1.115953 1.145656 34 1 0 -1.705549 0.376905 1.999108 35 1 0 -0.101740 -2.047459 -1.677248 36 1 0 -1.756312 -2.606963 -1.386016 37 1 0 -0.393776 -3.444126 -0.632797 38 1 0 -1.027188 1.259522 -1.300497 39 1 0 -2.679518 0.075304 -2.539575 40 1 0 -5.971721 -1.259403 0.891291 41 1 0 -5.066862 -0.257674 -3.176750 42 1 0 -3.654088 1.967705 2.355127 43 1 0 3.073911 -1.158348 3.220850 44 1 0 -3.099297 4.356418 -1.000673 45 1 0 5.085757 -0.766886 2.307115 46 1 0 3.138020 -0.301571 -1.477891 47 1 0 7.227688 -0.153318 1.292464 48 1 0 5.299092 0.312941 -2.512673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433425 0.000000 3 F 8.724213 4.673598 0.000000 4 O 4.518473 4.240069 6.279806 0.000000 5 N 4.941158 3.369974 6.039894 2.975022 0.000000 6 N 2.557699 5.337619 8.666714 3.075695 4.859183 7 N 5.852149 4.488476 6.283809 2.841099 1.350211 8 N 7.008579 4.511767 5.880296 4.799386 2.183554 9 N 9.328421 12.824826 15.686774 9.475616 11.223608 10 C 3.786560 2.865861 5.650521 1.406457 2.456048 11 C 2.829566 3.119049 6.344928 2.384935 3.809210 12 C 3.543299 2.884015 6.361675 2.398260 1.445155 13 C 4.970110 2.361542 4.124113 2.411447 2.822510 14 C 3.954062 4.140517 6.358364 2.807430 4.993354 15 C 1.743236 4.157653 7.805797 2.977076 4.290845 16 C 5.210242 1.351953 3.580576 3.719872 3.282701 17 C 6.197037 3.606242 3.605027 2.741956 3.624343 18 C 2.533447 6.251922 9.921621 4.310578 5.665147 19 C 6.521043 2.334063 2.340048 4.850428 4.315322 20 C 7.351621 4.101257 2.350004 4.127310 4.583473 21 C 5.785879 3.399632 5.780855 4.212643 1.338844 22 C 1.710285 5.996622 10.106026 5.029066 5.791690 23 C 7.462402 3.583536 1.340257 4.976950 4.846856 24 C 3.971363 7.626331 11.066939 5.110510 6.666649 25 C 6.971946 4.997155 6.157559 4.057040 2.084010 26 C 4.692257 8.702094 12.365315 6.453690 7.744249 27 C 4.963195 8.061150 11.000596 4.867444 6.837411 28 C 6.063304 9.975265 13.459928 7.382176 8.796923 29 C 6.277350 9.419416 12.212202 6.038033 8.007138 30 C 6.748360 10.301840 13.394361 7.207011 8.918203 31 C 8.171126 11.690207 14.646904 8.435923 10.173234 32 H 2.788372 2.391903 6.061087 3.296030 4.032849 33 H 3.236638 3.872082 7.397211 2.524756 2.072514 34 H 3.184754 2.297559 6.429506 3.339602 2.055353 35 H 4.386932 4.974139 6.909981 2.510693 5.181552 36 H 4.820648 3.959639 5.425350 3.092923 5.111927 37 H 3.909461 4.667215 7.042208 3.831388 5.900315 38 H 5.131381 4.526916 6.302544 0.971617 2.522103 39 H 6.390547 4.478974 4.486515 2.329508 3.892088 40 H 6.939087 2.573554 2.603296 5.817702 4.983203 41 H 8.298960 5.180626 2.589107 4.749577 5.407959 42 H 5.648206 2.991229 5.848469 4.863948 2.123785 43 H 2.442463 6.800091 11.063082 6.058323 6.586996 44 H 7.925147 5.990413 6.566546 4.655566 3.121599 45 H 4.421185 8.664669 12.603346 6.928192 7.921584 46 H 4.892589 7.453057 10.082618 3.979397 6.236306 47 H 6.760153 10.823927 14.448679 8.405862 9.670231 48 H 7.097970 9.901946 12.328707 6.219876 8.365303 6 7 8 9 10 6 N 0.000000 7 N 5.204253 0.000000 8 N 7.028860 2.251474 0.000000 9 N 7.589675 10.928285 13.015669 0.000000 10 C 3.206314 2.955302 4.401960 10.344690 0.000000 11 C 2.479839 4.452474 5.824867 10.010364 1.553481 12 C 3.578676 2.420384 3.594063 10.433192 1.543458 13 C 4.636234 3.280937 4.147228 11.760795 1.526420 14 C 2.980763 5.377118 6.881304 10.012331 2.539416 15 C 1.295276 4.924651 6.456404 8.845460 2.526165 16 C 5.505437 4.074061 4.245691 12.877484 2.557936 17 C 5.434211 3.598192 4.517503 12.114014 2.540598 18 C 1.375815 6.065108 7.817165 6.845021 4.389917 19 C 6.826951 4.960161 4.705675 14.160297 3.846164 20 C 6.768999 4.565290 4.953378 13.457889 3.829750 21 C 6.083721 2.197316 1.321118 12.485005 3.520793 22 C 2.309369 6.452675 7.902995 7.752184 4.739266 23 C 7.345226 5.140301 5.021186 14.397717 4.310267 24 C 2.448552 6.839160 8.751603 5.378748 5.506124 25 C 6.509862 1.320299 1.352119 12.078709 4.057654 26 C 3.734604 7.966540 9.785650 4.820140 6.773432 27 C 2.820664 6.750729 8.845813 4.820469 5.595325 28 C 4.865380 8.866233 10.773852 3.501932 7.877976 29 C 4.202124 7.787384 9.924708 3.501710 6.886926 30 C 5.056141 8.789505 10.841474 2.586251 7.931268 31 C 6.448598 9.943050 12.020635 1.159574 9.251087 32 H 3.318618 4.916824 5.905591 10.905131 2.132806 33 H 3.018526 2.715309 4.196019 9.465865 2.150647 34 H 3.978309 3.295412 3.911179 11.034963 2.194117 35 H 2.728100 5.317585 7.084679 9.208039 2.809797 36 H 4.013431 5.452044 6.765690 10.960103 2.750839 37 H 3.219104 6.383889 7.831061 10.050975 3.485424 38 H 3.790425 2.022742 4.123668 9.717781 1.926987 39 H 5.191811 3.546969 4.890715 11.395413 2.708296 40 H 7.568832 5.763592 5.187842 15.011323 4.704377 41 H 7.498615 5.172441 5.592276 13.846241 4.699438 42 H 6.387245 3.221637 2.148650 13.042095 3.915850 43 H 3.348734 7.281976 8.627162 7.722345 5.747014 44 H 7.239868 2.096559 2.144287 12.326648 4.891221 45 H 4.094967 8.303468 9.956658 5.620073 7.044601 46 H 2.439096 6.067881 8.220708 5.636901 4.840009 47 H 5.828572 9.780543 11.619304 3.483845 8.844210 48 H 4.828670 7.987587 10.190046 3.483535 7.230811 11 12 13 14 15 11 C 0.000000 12 C 2.538276 0.000000 13 C 2.516121 2.524393 0.000000 14 C 1.526016 3.890852 3.054008 0.000000 15 C 1.500162 2.876506 3.848267 2.482254 0.000000 16 C 3.166278 3.065148 1.390058 3.838592 4.484043 17 C 3.538532 3.649034 1.392207 3.573180 4.871472 18 C 3.660008 4.401074 5.861166 4.259254 2.213813 19 C 4.436981 4.368962 2.443194 4.849791 5.816367 20 C 4.712588 4.803900 2.431752 4.633062 6.126363 21 C 4.793265 2.523243 3.432189 5.994419 5.377006 22 C 3.901931 4.473835 6.137234 4.769723 2.429266 23 C 5.049947 5.066275 2.783863 5.155739 6.497179 24 C 4.919921 5.544824 6.994132 5.289980 3.574091 25 C 5.581895 3.464060 3.998271 6.491639 6.157174 26 C 6.148156 6.641989 8.275860 6.582203 4.716050 27 C 5.193922 5.856783 7.018450 5.293068 4.109247 28 C 7.334852 7.787569 9.377963 7.640689 5.960128 29 C 6.552312 7.127309 8.284422 6.557490 5.490954 30 C 7.512507 8.004024 9.386104 7.633865 6.288033 31 C 8.884214 9.333595 10.683972 8.931737 7.696453 32 H 1.090410 2.802034 2.632181 2.152568 2.108892 33 H 2.846997 1.088497 3.443979 4.169454 2.625632 34 H 2.715795 1.085477 2.893245 4.193736 3.015362 35 H 2.153254 4.161432 3.517023 1.086995 2.720451 36 H 2.163790 4.222168 2.678622 1.088683 3.432373 37 H 2.157602 4.687470 3.994299 1.088448 2.727163 38 H 3.217883 2.428081 2.676730 3.756312 3.736717 39 H 3.718469 3.897174 2.125198 3.561224 4.885828 40 H 5.153877 5.039867 3.415772 5.640475 6.466073 41 H 5.587764 5.716838 3.414000 5.323781 6.974829 42 H 4.944723 2.859080 3.758418 6.230463 5.516979 43 H 4.933375 5.329907 7.130596 5.814583 3.485183 44 H 6.436078 4.443705 4.779872 7.212158 7.011221 45 H 6.334661 6.773219 8.533450 6.910971 4.843341 46 H 4.540149 5.301774 6.187190 4.506279 3.702328 47 H 8.272177 8.666206 10.353239 8.623811 6.853526 48 H 7.012332 7.592194 8.541536 6.864673 6.119757 16 17 18 19 20 16 C 0.000000 17 C 2.366274 0.000000 18 C 6.619035 6.743655 0.000000 19 C 1.380350 2.780327 7.973318 0.000000 20 C 2.749455 1.388173 8.081402 2.420981 0.000000 21 C 3.410947 4.182105 6.837011 4.138412 4.803950 22 C 6.631849 7.218652 1.368581 7.985828 8.492444 23 C 2.357773 2.379777 8.595398 1.383271 1.382083 24 C 7.888218 7.715413 1.466497 9.231529 9.083698 25 C 4.525843 4.135298 7.347752 5.119612 4.765888 26 C 9.090142 9.062555 2.502853 10.451072 10.430071 27 C 8.092453 7.500853 2.474474 9.379745 8.865022 28 C 10.282508 10.052039 3.768516 11.633364 11.429455 29 C 9.408347 8.663603 3.750610 10.677090 10.014767 30 C 10.429853 9.878063 4.258802 11.740749 11.245818 31 C 11.772761 11.092741 5.685459 13.067607 12.448321 32 H 2.762513 3.831070 4.305351 3.980807 4.797323 33 H 4.117830 4.453437 3.631477 5.440120 5.703982 34 H 2.948166 4.200712 4.651663 4.234451 5.202655 35 H 4.557484 3.782316 4.045261 5.572655 4.940353 36 H 3.380817 2.936856 5.318460 4.155764 3.786754 37 H 4.559819 4.568877 4.300742 5.513340 5.517289 38 H 3.949194 2.842183 4.895812 4.994588 4.150750 39 H 3.343331 1.079621 6.517609 3.859906 2.142434 40 H 2.146503 3.859162 8.638093 1.078886 3.402940 41 H 3.828933 2.159408 8.837482 3.391526 1.079593 42 H 3.353571 4.695461 7.066289 4.017767 5.210550 43 H 7.544203 8.250284 2.210310 8.889869 9.512500 44 H 5.393351 4.648208 8.085638 5.858484 5.160364 45 H 9.206118 9.448420 2.733132 10.574066 10.794103 46 H 7.339168 6.553560 2.660360 8.577794 7.902009 47 H 11.206780 11.074432 4.640878 12.568396 12.452192 48 H 9.751120 8.751571 4.615184 10.961422 10.064448 21 22 23 24 25 21 C 0.000000 22 C 6.794590 0.000000 23 C 4.761421 8.801129 0.000000 24 C 7.897004 2.531792 9.738290 0.000000 25 C 2.087192 7.657335 5.202124 8.123200 0.000000 26 C 8.912059 3.017736 11.033347 1.399114 9.211184 27 C 8.142986 3.764975 9.692641 1.398731 8.033582 28 C 9.995635 4.397475 12.129861 2.417564 10.092368 29 C 9.314062 4.943838 10.918873 2.418326 9.025836 30 C 10.182077 5.202124 12.082431 2.792498 10.011556 31 C 11.437450 6.605329 13.347385 4.219174 11.125022 32 H 4.767325 4.221242 4.829638 5.677526 5.908299 33 H 3.238241 3.781105 6.088279 4.662745 3.880067 34 H 2.642304 4.406640 5.187402 5.938133 4.126742 35 H 6.316204 4.846666 5.701289 4.826435 6.494257 36 H 5.972403 5.788615 4.296453 6.344347 6.424827 37 H 6.863797 4.692707 5.909486 5.329458 7.510084 38 H 3.744392 5.590549 5.040063 5.600097 3.221368 39 H 4.667902 7.183008 3.362953 7.319139 4.212914 40 H 4.590193 8.503086 2.156423 9.959867 5.817813 41 H 5.634967 9.354037 2.137044 9.740902 5.273585 42 H 1.077114 6.822620 4.896017 8.239075 3.143602 43 H 7.510562 1.076283 9.768498 2.937854 8.441198 44 H 3.128074 8.504513 5.727131 8.733186 1.077064 45 H 8.999915 2.719124 11.276570 2.156636 9.517223 46 H 7.567316 4.027406 8.792788 2.139492 7.356046 47 H 10.826214 5.055286 13.115515 3.397026 10.980646 48 H 9.688357 5.882221 11.070248 3.398094 9.187907 26 27 28 29 30 26 C 0.000000 27 C 2.409095 0.000000 28 C 1.381126 2.782172 0.000000 29 C 2.782993 1.382010 2.421670 0.000000 30 C 2.404924 2.404244 1.399017 1.397783 0.000000 31 C 3.708784 3.708928 2.447011 2.446681 1.426677 32 H 6.798922 6.118389 8.060084 7.492801 8.367518 33 H 5.702968 5.017614 6.813007 6.248800 7.052818 34 H 6.926374 6.457388 8.164214 7.769394 8.540777 35 H 6.178778 4.575772 7.104295 5.757535 6.927790 36 H 7.654322 6.268991 8.695245 7.498576 8.630897 37 H 6.517421 5.458523 7.590754 6.699217 7.673538 38 H 6.893371 5.306199 7.759669 6.384629 7.541403 39 H 8.694882 6.927016 9.576571 7.997750 9.270380 40 H 11.122670 10.213502 12.353341 11.538140 12.548134 41 H 11.112810 9.389165 12.037407 10.459195 11.743944 42 H 9.189184 8.638990 10.351609 9.865130 10.663653 43 H 2.908084 4.307777 4.241074 5.305480 5.281290 44 H 9.823966 8.504168 10.603838 9.388795 10.407395 45 H 1.080621 3.394007 2.125333 3.863551 3.378814 46 H 3.383140 1.079584 3.861669 2.140834 3.386958 47 H 2.140117 3.862378 1.080218 3.399824 2.152151 48 H 3.863337 2.141622 3.399978 1.080356 2.150882 31 32 33 34 35 31 C 0.000000 32 H 9.764246 0.000000 33 H 8.371131 3.318626 0.000000 34 H 9.910806 2.561179 1.772614 0.000000 35 H 8.163238 3.051395 4.246438 4.686719 0.000000 36 H 9.900103 2.502384 4.719998 4.512772 1.770725 37 H 8.970850 2.478118 4.894918 4.821612 1.768287 38 H 8.714338 4.021780 2.545181 3.482324 3.454637 39 H 10.416932 4.278814 4.487998 4.651798 3.448865 40 H 13.901428 4.516183 6.118423 4.701594 6.455625 41 H 12.881963 5.766364 6.551579 6.204082 5.486736 42 H 11.964987 4.685947 3.630210 2.540512 6.708261 43 H 6.614180 5.154575 4.596359 5.166516 5.904798 44 H 11.433635 6.842565 4.767268 5.174722 7.103009 45 H 4.570259 6.834459 5.858459 6.893835 6.665219 46 H 4.584524 5.546376 4.580580 6.000834 3.685637 47 H 2.667771 8.937530 7.673763 8.976814 8.131880 48 H 2.667351 8.015418 6.768733 8.332181 5.953017 36 37 38 39 40 36 H 0.000000 37 H 1.767678 0.000000 38 H 3.935561 4.792842 0.000000 39 H 3.062281 4.609425 2.380731 0.000000 40 H 4.977119 6.181369 5.966350 4.938713 0.000000 41 H 4.436849 6.201847 4.705441 2.493247 4.286163 42 H 6.206874 6.988936 4.556941 5.337515 4.234201 43 H 6.830283 5.665707 6.565645 8.234460 9.341334 44 H 7.102167 8.264602 3.738221 4.568629 6.585423 45 H 7.989932 6.770228 7.381686 9.192344 11.158627 46 H 5.410893 4.802439 4.451678 5.925618 9.461387 47 H 9.690557 8.521899 8.767128 10.624948 13.251745 48 H 7.718415 7.075184 6.510545 7.982193 11.878150 41 42 43 44 45 41 H 0.000000 42 H 6.127798 0.000000 43 H 10.392916 7.469114 0.000000 44 H 5.467767 4.156336 9.292061 0.000000 45 H 11.550227 9.157794 2.244031 10.207096 0.000000 46 H 8.379030 8.122461 4.776645 7.799277 4.282110 47 H 13.082076 11.137371 4.688562 11.499687 2.448234 48 H 10.402865 10.324396 6.323717 9.442922 4.943874 46 47 48 46 H 0.000000 47 H 4.941885 0.000000 48 H 2.473587 4.291381 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900902 0.0620265 0.0603177 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3734269068 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3336110189 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125083.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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2396. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3146 635. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 739. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2843 1198. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55927188 A.U. after 2 cycles NFock= 2 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 0.000000571 -0.000003296 -0.000001984 2 9 0.000000415 -0.000003326 -0.000000768 3 9 0.000000171 0.000000035 -0.000000500 4 8 -0.000000203 0.000001326 0.000000648 5 7 -0.000000533 -0.000001819 0.000003121 6 7 0.000000253 0.000000121 -0.000001264 7 7 -0.000000776 -0.000000025 0.000003626 8 7 -0.000000780 -0.000002335 0.000005123 9 7 -0.000000436 0.000004806 0.000000384 10 6 0.000000095 -0.000000325 -0.000000013 11 6 0.000000450 -0.000000609 -0.000001824 12 6 -0.000000068 -0.000001974 0.000001333 13 6 0.000000116 -0.000000158 -0.000000116 14 6 0.000000609 0.000001030 -0.000003088 15 6 0.000000551 -0.000000999 -0.000001838 16 6 0.000000136 -0.000001751 -0.000000499 17 6 -0.000000212 0.000001405 0.000000034 18 6 0.000000280 -0.000000642 -0.000001560 19 6 0.000000224 -0.000001678 -0.000000733 20 6 -0.000000125 0.000001493 0.000000074 21 6 -0.000000876 -0.000002607 0.000003686 22 6 0.000000576 -0.000002487 -0.000001618 23 6 0.000000079 -0.000000035 -0.000000446 24 6 0.000000232 0.000000495 -0.000000974 25 6 -0.000001166 -0.000000553 0.000005285 26 6 0.000000125 -0.000000240 -0.000001048 27 6 -0.000000051 0.000002313 -0.000000506 28 6 0.000000075 0.000000855 -0.000000552 29 6 -0.000000293 0.000003443 -0.000000272 30 6 -0.000000168 0.000002732 -0.000000308 31 6 -0.000000110 0.000003907 0.000000018 32 1 0.000000617 -0.000001803 -0.000002372 33 1 -0.000000236 -0.000001601 0.000001648 34 1 0.000000021 -0.000003157 0.000000799 35 1 0.000000402 0.000002192 -0.000002577 36 1 0.000000594 0.000001335 -0.000003184 37 1 0.000000897 0.000000731 -0.000004422 38 1 -0.000000529 0.000001466 0.000001911 39 1 -0.000000260 0.000002600 0.000000478 40 1 0.000000419 -0.000002897 -0.000001010 41 1 -0.000000227 0.000002766 0.000000251 42 1 -0.000000334 -0.000004193 0.000003045 43 1 0.000000612 -0.000003416 -0.000001654 44 1 -0.000001346 0.000000411 0.000006211 45 1 0.000000416 -0.000001628 -0.000001358 46 1 -0.000000053 0.000002872 -0.000000541 47 1 0.000000173 0.000000340 -0.000000712 48 1 -0.000000326 0.000004880 0.000000066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006211 RMS 0.000001822 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 0.000000044 Search for a local minimum. Step number 64 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 64 Trust test= 0.00D+00 RLast= 1.54D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 ITU= 1 1 1 0 Eigenvalues --- 0.00090 0.00252 0.00348 0.00381 0.00633 Eigenvalues --- 0.00823 0.00992 0.01256 0.01440 0.01610 Eigenvalues --- 0.01752 0.01872 0.01948 0.02122 0.02123 Eigenvalues --- 0.02180 0.02187 0.02198 0.02228 0.02232 Eigenvalues --- 0.02241 0.02243 0.02256 0.02272 0.02285 Eigenvalues --- 0.02303 0.02316 0.02321 0.02334 0.02499 Eigenvalues --- 0.02539 0.02579 0.03234 0.03345 0.04004 Eigenvalues --- 0.04772 0.04990 0.05176 0.05297 0.05610 Eigenvalues --- 0.05670 0.05748 0.06027 0.06463 0.06570 Eigenvalues --- 0.07623 0.08250 0.08610 0.09395 0.12591 Eigenvalues --- 0.14527 0.15424 0.15587 0.15984 0.15992 Eigenvalues --- 0.16000 0.16002 0.16003 0.16010 0.16017 Eigenvalues --- 0.16034 0.16053 0.16083 0.16552 0.17218 Eigenvalues --- 0.18014 0.19788 0.20344 0.21878 0.22188 Eigenvalues --- 0.22473 0.22853 0.23116 0.23896 0.24095 Eigenvalues --- 0.24369 0.24661 0.24744 0.24966 0.25078 Eigenvalues --- 0.25286 0.25879 0.26495 0.27018 0.27848 Eigenvalues --- 0.28640 0.29506 0.29863 0.30416 0.31953 Eigenvalues --- 0.33252 0.33708 0.34171 0.34649 0.34963 Eigenvalues --- 0.35008 0.35070 0.35343 0.35444 0.35868 Eigenvalues --- 0.35933 0.35950 0.35985 0.36025 0.36062 Eigenvalues --- 0.36148 0.36314 0.36463 0.36508 0.36921 Eigenvalues --- 0.37613 0.41645 0.42205 0.42552 0.42987 Eigenvalues --- 0.43538 0.44881 0.45387 0.46428 0.46834 Eigenvalues --- 0.47094 0.47395 0.47979 0.48256 0.48339 Eigenvalues --- 0.48549 0.49818 0.50091 0.51917 0.52460 Eigenvalues --- 0.53551 0.53856 0.56035 0.57496 0.61588 Eigenvalues --- 0.65668 0.66636 1.28724 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-2.64333022D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.99206776D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006345 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29424 0.00000 0.00000 -0.00000 -0.00000 3.29424 R2 3.23197 0.00000 0.00000 0.00000 0.00000 3.23197 R3 2.55482 0.00000 0.00000 0.00000 0.00000 2.55482 R4 2.53272 -0.00000 0.00000 -0.00000 -0.00000 2.53272 R5 2.65782 -0.00000 0.00000 -0.00000 -0.00000 2.65782 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55153 0.00000 0.00000 0.00000 0.00000 2.55153 R8 2.73095 0.00000 0.00000 0.00000 0.00000 2.73095 R9 2.53005 0.00000 0.00000 0.00000 0.00000 2.53005 R10 2.44772 -0.00000 0.00000 0.00000 0.00000 2.44772 R11 2.59991 -0.00000 0.00000 -0.00000 -0.00000 2.59991 R12 2.49500 -0.00000 0.00000 0.00000 0.00000 2.49500 R13 2.49655 -0.00000 0.00000 -0.00000 -0.00000 2.49655 R14 2.55513 -0.00000 0.00000 -0.00000 -0.00000 2.55513 R15 2.19128 -0.00000 0.00000 -0.00000 -0.00000 2.19128 R16 2.93565 -0.00000 0.00000 -0.00000 -0.00000 2.93565 R17 2.91671 -0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88452 0.00000 0.00000 0.00000 0.00000 2.88452 R19 2.88375 -0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83490 -0.00000 0.00000 -0.00000 -0.00000 2.83490 R21 2.06058 0.00000 0.00000 0.00000 0.00000 2.06058 R22 2.05696 0.00000 0.00000 0.00000 0.00000 2.05696 R23 2.05125 0.00000 0.00000 0.00000 0.00000 2.05125 R24 2.62683 0.00000 0.00000 -0.00000 -0.00000 2.62683 R25 2.63089 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 -0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05731 0.00000 0.00000 0.00000 0.00000 2.05731 R28 2.05687 -0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 0.00000 0.00000 -0.00000 -0.00000 2.60848 R30 2.62327 -0.00000 0.00000 -0.00000 -0.00000 2.62327 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58624 0.00000 0.00000 -0.00000 -0.00000 2.58624 R33 2.77128 -0.00000 0.00000 -0.00000 -0.00000 2.77128 R34 2.61400 -0.00000 0.00000 0.00000 0.00000 2.61400 R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 -0.00000 0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64394 -0.00000 0.00000 -0.00000 -0.00000 2.64394 R41 2.64322 -0.00000 0.00000 -0.00000 -0.00000 2.64322 R42 2.03536 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60995 0.00000 0.00000 0.00000 0.00000 2.60995 R44 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R45 2.61162 -0.00000 0.00000 -0.00000 -0.00000 2.61162 R46 2.04012 -0.00000 0.00000 0.00000 0.00000 2.04012 R47 2.64376 0.00000 0.00000 0.00000 0.00000 2.64376 R48 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64143 0.00000 0.00000 0.00000 0.00000 2.64143 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69603 0.00000 0.00000 0.00000 0.00000 2.69603 A1 1.56030 -0.00000 0.00000 -0.00000 -0.00000 1.56030 A2 1.86446 -0.00000 0.00000 -0.00000 -0.00000 1.86446 A3 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A4 1.91283 -0.00000 0.00000 -0.00000 -0.00000 1.91283 A5 2.26839 0.00000 0.00000 -0.00000 -0.00000 2.26839 A6 1.95332 0.00000 0.00000 -0.00000 -0.00000 1.95332 A7 1.79044 -0.00000 0.00000 -0.00000 -0.00000 1.79044 A8 1.79170 0.00000 0.00000 0.00000 0.00000 1.79170 A9 1.87202 -0.00000 0.00000 0.00000 0.00000 1.87203 A10 1.89700 -0.00000 0.00000 -0.00000 -0.00000 1.89700 A11 1.92941 0.00000 0.00000 -0.00000 -0.00000 1.92941 A12 1.92145 0.00000 0.00000 -0.00000 -0.00000 1.92145 A13 1.91215 0.00000 0.00000 -0.00000 -0.00000 1.91214 A14 1.93090 -0.00000 0.00000 0.00000 0.00000 1.93090 A15 1.93901 -0.00000 0.00000 0.00000 0.00000 1.93901 A16 1.94823 0.00000 0.00000 -0.00000 -0.00000 1.94823 A17 1.85396 0.00000 0.00000 -0.00000 -0.00000 1.85396 A18 1.92368 0.00000 0.00000 -0.00000 -0.00000 1.92368 A19 1.91271 0.00000 0.00000 0.00000 0.00000 1.91271 A20 1.88398 -0.00000 0.00000 0.00000 0.00000 1.88398 A21 1.92838 0.00000 0.00000 0.00000 0.00000 1.92838 A22 1.90165 -0.00000 0.00000 0.00000 0.00000 1.90165 A23 1.88102 -0.00000 0.00000 -0.00000 -0.00000 1.88102 A24 1.89118 -0.00000 0.00000 -0.00000 -0.00000 1.89118 A25 1.95426 0.00000 0.00000 0.00000 0.00000 1.95426 A26 1.90677 0.00000 0.00000 0.00000 0.00000 1.90677 A27 2.13823 0.00000 0.00000 0.00000 0.00000 2.13823 A28 2.11114 0.00000 0.00000 0.00000 0.00000 2.11114 A29 2.03381 -0.00000 0.00000 -0.00000 -0.00000 2.03381 A30 1.91715 0.00000 0.00000 -0.00000 -0.00000 1.91715 A31 1.93000 0.00000 0.00000 0.00000 0.00000 1.93000 A32 1.92166 -0.00000 0.00000 -0.00000 -0.00000 1.92166 A33 1.90157 0.00000 0.00000 0.00000 0.00000 1.90157 A34 1.89802 0.00000 0.00000 0.00000 0.00000 1.89802 A35 1.89490 -0.00000 0.00000 -0.00000 -0.00000 1.89490 A36 1.98687 0.00000 0.00000 0.00000 0.00000 1.98687 A37 2.11705 -0.00000 0.00000 0.00000 0.00000 2.11705 A38 2.17925 0.00000 0.00000 -0.00000 -0.00000 2.17925 A39 2.07531 0.00000 0.00000 -0.00000 -0.00000 2.07531 A40 2.04814 0.00000 0.00000 0.00000 0.00000 2.04814 A41 2.15970 -0.00000 0.00000 0.00000 0.00000 2.15970 A42 2.12927 0.00000 0.00000 0.00000 0.00000 2.12927 A43 2.06000 -0.00000 0.00000 -0.00000 -0.00000 2.06000 A44 2.09390 0.00000 0.00000 0.00000 0.00000 2.09390 A45 2.00005 0.00000 0.00000 0.00000 0.00000 2.00005 A46 2.07569 0.00000 0.00000 -0.00000 -0.00000 2.07569 A47 2.20744 -0.00000 0.00000 0.00000 0.00000 2.20744 A48 2.04397 0.00000 0.00000 0.00000 0.00000 2.04397 A49 2.11345 -0.00000 0.00000 0.00000 0.00000 2.11345 A50 2.12576 -0.00000 0.00000 -0.00000 -0.00000 2.12576 A51 2.06680 0.00000 0.00000 0.00000 0.00000 2.06680 A52 2.12230 -0.00000 0.00000 -0.00000 -0.00000 2.12230 A53 2.09408 -0.00000 0.00000 0.00000 0.00000 2.09408 A54 1.92593 -0.00000 0.00000 0.00000 0.00000 1.92593 A55 2.14137 -0.00000 0.00000 -0.00000 -0.00000 2.14137 A56 2.21587 0.00000 0.00000 0.00000 0.00000 2.21587 A57 1.92422 -0.00000 0.00000 -0.00000 -0.00000 1.92422 A58 2.10744 0.00000 0.00000 0.00000 0.00000 2.10744 A59 2.25153 0.00000 0.00000 -0.00000 -0.00000 2.25153 A60 2.06725 -0.00000 0.00000 -0.00000 -0.00000 2.06725 A61 2.08313 -0.00000 0.00000 0.00000 0.00000 2.08313 A62 2.13281 0.00000 0.00000 -0.00000 -0.00000 2.13281 A63 2.12401 -0.00000 0.00000 0.00000 0.00000 2.12401 A64 2.08449 0.00000 0.00000 -0.00000 -0.00000 2.08449 A65 2.07468 0.00000 0.00000 0.00000 0.00000 2.07468 A66 2.00367 0.00000 0.00000 0.00000 0.00000 2.00367 A67 2.12316 -0.00000 0.00000 -0.00000 -0.00000 2.12316 A68 2.15634 -0.00000 0.00000 0.00000 0.00000 2.15634 A69 2.10856 0.00000 0.00000 -0.00000 -0.00000 2.10856 A70 2.09971 0.00000 0.00000 -0.00000 -0.00000 2.09971 A71 2.07490 -0.00000 0.00000 0.00000 0.00000 2.07490 A72 2.10904 0.00000 0.00000 -0.00000 -0.00000 2.10904 A73 2.07365 -0.00000 0.00000 -0.00000 -0.00000 2.07365 A74 2.10049 -0.00000 0.00000 0.00000 0.00000 2.10049 A75 2.09042 -0.00000 0.00000 -0.00000 -0.00000 2.09042 A76 2.09975 0.00000 0.00000 0.00000 0.00000 2.09975 A77 2.09302 -0.00000 0.00000 -0.00000 -0.00000 2.09302 A78 2.08988 -0.00000 0.00000 -0.00000 -0.00000 2.08988 A79 2.10073 0.00000 0.00000 0.00000 0.00000 2.10073 A80 2.09257 -0.00000 0.00000 -0.00000 -0.00000 2.09257 A81 2.09378 -0.00000 0.00000 0.00000 0.00000 2.09378 A82 2.09418 0.00000 0.00000 -0.00000 -0.00000 2.09418 A83 2.09522 0.00000 0.00000 -0.00000 -0.00000 2.09522 A84 3.14185 0.00000 0.00000 0.00000 0.00000 3.14185 A85 3.14202 -0.00000 0.00000 -0.00000 -0.00000 3.14202 D1 0.00567 -0.00000 0.00000 -0.00000 -0.00000 0.00567 D2 -3.13056 -0.00000 0.00000 -0.00000 -0.00000 -3.13056 D3 -0.00498 0.00000 0.00000 0.00000 0.00000 -0.00498 D4 3.13799 -0.00000 0.00000 -0.00001 -0.00001 3.13798 D5 -2.88983 -0.00000 0.00000 -0.00000 -0.00000 -2.88983 D6 -0.81287 0.00000 0.00000 -0.00000 -0.00000 -0.81287 D7 1.30954 -0.00000 0.00000 -0.00000 -0.00000 1.30954 D8 3.02678 -0.00000 0.00000 -0.00000 -0.00000 3.02678 D9 0.01445 -0.00000 0.00000 0.00000 0.00000 0.01445 D10 -1.01135 0.00000 0.00000 0.00000 0.00000 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1.26332 D48 -3.04011 0.00000 0.00000 0.00001 0.00001 -3.04011 D49 0.10113 0.00000 0.00000 0.00001 0.00001 0.10113 D50 1.18366 0.00000 0.00000 0.00001 0.00001 1.18366 D51 -1.95829 0.00000 0.00000 0.00001 0.00001 -1.95828 D52 -0.93784 0.00000 0.00000 0.00001 0.00001 -0.93784 D53 2.20339 0.00000 0.00000 0.00001 0.00001 2.20340 D54 1.12641 -0.00000 0.00000 0.00000 0.00000 1.12642 D55 -0.97300 -0.00000 0.00000 0.00000 0.00000 -0.97300 D56 -3.06702 -0.00000 0.00000 0.00000 0.00000 -3.06702 D57 -1.04245 -0.00000 0.00000 0.00000 0.00000 -1.04244 D58 3.14133 -0.00000 0.00000 0.00000 0.00000 3.14133 D59 1.04730 -0.00000 0.00000 0.00000 0.00000 1.04731 D60 -3.11341 0.00000 0.00000 0.00000 0.00000 -3.11340 D61 1.07036 0.00000 0.00000 0.00000 0.00000 1.07037 D62 -1.02366 0.00000 0.00000 0.00000 0.00000 -1.02365 D63 1.84468 0.00000 0.00000 0.00003 0.00003 1.84471 D64 -1.29093 0.00000 0.00000 0.00003 0.00003 -1.29091 D65 -2.27497 0.00000 0.00000 0.00003 0.00003 -2.27494 D66 0.87260 0.00000 0.00000 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0.00360 -0.00000 0.00000 -0.00000 -0.00000 0.00360 D86 -3.13952 0.00000 0.00000 0.00001 0.00001 -3.13951 D87 -3.13984 -0.00000 0.00000 -0.00001 -0.00001 -3.13985 D88 0.00023 -0.00000 0.00000 0.00000 0.00000 0.00023 D89 -3.07093 0.00000 0.00000 0.00007 0.00007 -3.07086 D90 0.07036 0.00000 0.00000 0.00007 0.00007 0.07044 D91 0.07258 0.00000 0.00000 0.00008 0.00008 0.07266 D92 -3.06931 0.00000 0.00000 0.00008 0.00008 -3.06923 D93 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D94 -0.00070 -0.00000 0.00000 0.00000 0.00000 -0.00070 D95 -0.00256 -0.00000 0.00000 0.00000 0.00000 -0.00256 D96 3.13805 -0.00000 0.00000 0.00000 0.00000 3.13805 D97 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D98 -0.00092 -0.00000 0.00000 -0.00000 -0.00000 -0.00092 D99 -0.00202 -0.00000 0.00000 -0.00000 -0.00000 -0.00202 D100 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 D101 -3.13963 0.00000 0.00000 0.00000 0.00000 -3.13962 D102 0.00728 0.00000 0.00000 0.00001 0.00001 0.00729 D103 0.00226 0.00000 0.00000 0.00000 0.00000 0.00227 D104 -3.13401 0.00000 0.00000 0.00001 0.00001 -3.13400 D105 3.14047 -0.00000 0.00000 -0.00000 -0.00000 3.14046 D106 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D107 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D108 -3.14141 0.00000 0.00000 -0.00000 -0.00000 -3.14141 D109 -0.00169 0.00000 0.00000 -0.00000 -0.00000 -0.00169 D110 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D111 3.13466 0.00000 0.00000 -0.00001 -0.00001 3.13466 D112 -0.00406 0.00000 0.00000 -0.00000 -0.00000 -0.00406 D113 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 D114 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14099 D115 3.13998 -0.00000 0.00000 -0.00000 -0.00000 3.13998 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13898 -0.00000 0.00000 -0.00000 -0.00000 3.13897 D120 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D121 0.00059 -0.00000 0.00000 0.00000 0.00000 0.00059 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D124 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000422 0.000006 NO RMS Displacement 0.000063 0.000004 NO Predicted change in Energy=-2.003905D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746892 -1.564169 2.599601 2 9 0 -3.557583 -0.955777 1.729748 3 9 0 -6.923205 -0.957218 -1.512953 4 8 0 -0.782838 0.323451 -1.210072 5 7 0 -2.190875 1.985917 0.815859 6 7 0 1.565303 -1.041183 0.233483 7 7 0 -1.983093 2.729334 -0.291945 8 7 0 -3.806790 3.454491 0.811420 9 7 0 8.667511 0.760290 -1.745523 10 6 0 -1.504051 -0.181401 -0.113214 11 6 0 -0.862960 -1.542782 0.272721 12 6 0 -1.381198 0.814030 1.059939 13 6 0 -2.968623 -0.393994 -0.487099 14 6 0 -0.774584 -2.470522 -0.935671 15 6 0 0.493550 -1.360742 0.886911 16 6 0 -3.929620 -0.773380 0.442854 17 6 0 -3.407219 -0.212922 -1.795948 18 6 0 2.658492 -0.932447 1.061723 19 6 0 -5.260533 -0.969369 0.133619 20 6 0 -4.733935 -0.399062 -2.159542 21 6 0 -3.286678 2.421456 1.449915 22 6 0 2.399187 -1.179588 2.382592 23 6 0 -5.637095 -0.774498 -1.183068 24 6 0 3.955947 -0.572927 0.480375 25 6 0 -2.977196 3.597035 -0.246730 26 6 0 5.120941 -0.527846 1.253860 27 6 0 4.037514 -0.266480 -0.881934 28 6 0 6.333089 -0.184625 0.687816 29 6 0 5.244955 0.077360 -1.459698 30 6 0 6.401448 0.120459 -0.675818 31 6 0 7.651532 0.473607 -1.265719 32 1 0 -1.516177 -1.984546 1.025813 33 1 0 -0.338925 1.115944 1.145618 34 1 0 -1.705522 0.376922 1.999093 35 1 0 -0.101746 -2.047510 -1.677229 36 1 0 -1.756325 -2.606991 -1.385997 37 1 0 -0.393801 -3.444160 -0.632761 38 1 0 -1.027176 1.259482 -1.300531 39 1 0 -2.679519 0.075246 -2.539585 40 1 0 -5.971724 -1.259346 0.891325 41 1 0 -5.066869 -0.257721 -3.176743 42 1 0 -3.654042 1.967747 2.355103 43 1 0 3.073911 -1.158390 3.220854 44 1 0 -3.099258 4.356401 -1.000739 45 1 0 5.085782 -0.767072 2.307082 46 1 0 3.137969 -0.301394 -1.477840 47 1 0 7.227703 -0.153458 1.292436 48 1 0 5.299031 0.313164 -2.512618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433429 0.000000 3 F 8.724212 4.673598 0.000000 4 O 4.518494 4.240068 6.279805 0.000000 5 N 4.941187 3.369962 6.039897 2.975023 0.000000 6 N 2.557699 5.337609 8.666710 3.075686 4.859154 7 N 5.852181 4.488463 6.283807 2.841100 1.350212 8 N 7.008606 4.511750 5.880300 4.799388 2.183554 9 N 9.328420 12.824793 15.686756 9.475581 11.223519 10 C 3.786576 2.865861 5.650521 1.406457 2.456048 11 C 2.829566 3.119054 6.344926 2.384936 3.809209 12 C 3.543325 2.884010 6.361677 2.398260 1.445155 13 C 4.970118 2.361542 4.124113 2.411447 2.822511 14 C 3.954050 4.140531 6.358371 2.807427 4.993355 15 C 1.743236 4.157650 7.805795 2.977081 4.290841 16 C 5.210247 1.351953 3.580576 3.719871 3.282696 17 C 6.197044 3.606241 3.605027 2.741956 3.624351 18 C 2.533447 6.251911 9.921617 4.310578 5.665126 19 C 6.521044 2.334063 2.340048 4.850428 4.315318 20 C 7.351624 4.101258 2.350004 4.127309 4.583480 21 C 5.785903 3.399617 5.780861 4.212644 1.338845 22 C 1.710285 5.996616 10.106023 5.029080 5.791696 23 C 7.462402 3.583536 1.340257 4.976950 4.846858 24 C 3.971362 7.626313 11.066932 5.110498 6.666608 25 C 6.971977 4.997140 6.157558 4.057042 2.084010 26 C 4.692258 8.702090 12.365316 6.453702 7.744256 27 C 4.963192 8.061111 11.000575 4.867390 6.837296 28 C 6.063305 9.975254 13.459926 7.382177 8.796909 29 C 6.277348 9.419375 12.212179 6.037977 8.007017 30 C 6.748359 10.301812 13.394347 7.206982 8.918130 31 C 8.171125 11.690176 14.646888 8.435890 10.173153 32 H 2.788369 2.391909 6.061079 3.296030 4.032849 33 H 3.236676 3.872079 7.397212 2.524754 2.072514 34 H 3.184773 2.297556 6.429511 3.339603 2.055353 35 H 4.386921 4.974151 6.909994 2.510692 5.181552 36 H 4.820639 3.959660 5.425359 3.092914 5.111929 37 H 3.909438 4.667228 7.042210 3.831387 5.900315 38 H 5.131409 4.526911 6.302542 0.971617 2.522105 39 H 6.390556 4.478974 4.486515 2.329508 3.892100 40 H 6.939086 2.573555 2.603296 5.817702 4.983197 41 H 8.298963 5.180626 2.589107 4.749577 5.407969 42 H 5.648223 2.991214 5.848479 4.863949 2.123784 43 H 2.442464 6.800086 11.063079 6.058339 6.587006 44 H 7.925179 5.990397 6.566543 4.655568 3.121599 45 H 4.421187 8.664680 12.603356 6.928225 7.921643 46 H 4.892583 7.453003 10.082587 3.979304 6.236139 47 H 6.760155 10.823925 14.448682 8.405876 9.670246 48 H 7.097967 9.901894 12.328676 6.219796 8.365140 6 7 8 9 10 6 N 0.000000 7 N 5.204229 0.000000 8 N 7.028832 2.251474 0.000000 9 N 7.589672 10.928193 13.015562 0.000000 10 C 3.206300 2.955301 4.401961 10.344655 0.000000 11 C 2.479839 4.452474 5.824866 10.010361 1.553481 12 C 3.578647 2.420384 3.594063 10.433123 1.543458 13 C 4.636225 3.280935 4.147229 11.760766 1.526420 14 C 2.980772 5.377117 6.881306 10.012351 2.539416 15 C 1.295276 4.924651 6.456399 8.845458 2.526164 16 C 5.505428 4.074053 4.245683 12.877455 2.557936 17 C 5.434205 3.598198 4.517515 12.113991 2.540598 18 C 1.375815 6.065094 7.817144 6.845020 4.389910 19 C 6.826945 4.960154 4.705669 14.160272 3.846164 20 C 6.768995 4.565294 4.953391 13.457869 3.829750 21 C 6.083691 2.197316 1.321118 12.484908 3.520794 22 C 2.309370 6.452690 7.903001 7.752183 4.739271 23 C 7.345221 5.140299 5.021190 14.397697 4.310267 24 C 2.448551 6.839124 8.751558 5.378747 5.506108 25 C 6.509837 1.320299 1.352119 12.078605 4.057654 26 C 3.734601 7.966557 9.785659 4.820141 6.773436 27 C 2.820664 6.750607 8.845686 4.820469 5.595275 28 C 4.865377 8.866227 10.773838 3.501932 7.877971 29 C 4.202124 7.787252 9.924569 3.501710 6.886876 30 C 5.056139 8.789432 10.841391 2.586251 7.931239 31 C 6.448595 9.942965 12.020537 1.159574 9.251055 32 H 3.318620 4.916824 5.905589 10.905133 2.132805 33 H 3.018489 2.715309 4.196019 9.465784 2.150647 34 H 3.978278 3.295412 3.911179 11.034896 2.194118 35 H 2.728106 5.317586 7.084683 9.208054 2.809798 36 H 4.013438 5.452040 6.765694 10.960118 2.750838 37 H 3.219125 6.383888 7.831062 10.051021 3.485424 38 H 3.790410 2.022743 4.123670 9.717724 1.926987 39 H 5.191805 3.546981 4.890732 11.395390 2.708296 40 H 7.568826 5.763582 5.187830 15.011299 4.704377 41 H 7.498611 5.172450 5.592295 13.846225 4.699438 42 H 6.387213 3.221637 2.148650 13.042000 3.915850 43 H 3.348734 7.281995 8.627171 7.722344 5.747021 44 H 7.239845 2.096559 2.144287 12.326539 4.891220 45 H 4.094962 8.303541 9.956728 5.620074 7.044625 46 H 2.439097 6.067696 8.220526 5.636901 4.839933 47 H 5.828568 9.780568 11.619324 3.483845 8.844216 48 H 4.828670 7.987403 10.189855 3.483534 7.230745 11 12 13 14 15 11 C 0.000000 12 C 2.538276 0.000000 13 C 2.516120 2.524394 0.000000 14 C 1.526016 3.890851 3.054013 0.000000 15 C 1.500162 2.876500 3.848266 2.482253 0.000000 16 C 3.166280 3.065146 1.390058 3.838603 4.484040 17 C 3.538528 3.649038 1.392207 3.573178 4.871470 18 C 3.660007 4.401054 5.861161 4.259257 2.213813 19 C 4.436982 4.368962 2.443194 4.849802 5.816365 20 C 4.712584 4.803904 2.431752 4.633062 6.126361 21 C 4.793264 2.523243 3.432192 5.994421 5.376999 22 C 3.901931 4.473839 6.137237 4.769718 2.429266 23 C 5.049946 5.066277 2.783864 5.155745 6.497177 24 C 4.919919 5.544787 6.994119 5.289989 3.574090 25 C 5.581894 3.464060 3.998270 6.491640 6.157173 26 C 6.148153 6.641991 8.275862 6.582192 4.716048 27 C 5.193921 5.856689 7.018412 5.293106 4.109245 28 C 7.334849 7.787555 9.377959 7.640684 5.960126 29 C 6.552310 7.127212 8.284383 6.557527 5.490953 30 C 7.512504 8.003966 9.386081 7.633881 6.288031 31 C 8.884210 9.333530 10.683945 8.931756 7.696451 32 H 1.090410 2.802036 2.632177 2.152569 2.108892 33 H 2.846996 1.088497 3.443979 4.169449 2.625628 34 H 2.715793 1.085477 2.893248 4.193736 3.015351 35 H 2.153254 4.161429 3.517031 1.086995 2.720448 36 H 2.163791 4.222169 2.678627 1.088683 3.432373 37 H 2.157602 4.687469 3.994300 1.088448 2.727164 38 H 3.217884 2.428081 2.676729 3.756309 3.736722 39 H 3.718463 3.897180 2.125198 3.561215 4.885827 40 H 5.153880 5.039866 3.415772 5.640489 6.466071 41 H 5.587759 5.716844 3.414000 5.323777 6.974827 42 H 4.944721 2.859079 3.758421 6.230466 5.516969 43 H 4.933376 5.329915 7.130599 5.814578 3.485183 44 H 6.436077 4.443706 4.779869 7.212158 7.011221 45 H 6.334656 6.773261 8.533468 6.910939 4.843338 46 H 4.540147 5.301637 6.187133 4.506344 3.702326 47 H 8.272174 8.666214 10.353245 8.623796 6.853525 48 H 7.012331 7.592068 8.541482 6.864727 6.119756 16 17 18 19 20 16 C 0.000000 17 C 2.366274 0.000000 18 C 6.619027 6.743652 0.000000 19 C 1.380350 2.780327 7.973312 0.000000 20 C 2.749455 1.388173 8.081399 2.420981 0.000000 21 C 3.410942 4.182117 6.836988 4.138410 4.803962 22 C 6.631847 7.218656 1.368581 7.985824 8.492446 23 C 2.357773 2.379777 8.595394 1.383271 1.382083 24 C 7.888205 7.715405 1.466497 9.231518 9.083691 25 C 4.525833 4.135307 7.347737 5.119603 4.765896 26 C 9.090141 9.062561 2.502853 10.451071 10.430075 27 C 8.092418 7.500822 2.474473 9.379716 8.864997 28 C 10.282502 10.052039 3.768516 11.633359 11.429455 29 C 9.408310 8.663570 3.750609 10.677059 10.014739 30 C 10.429830 9.878045 4.258801 11.740729 11.245803 31 C 11.772735 11.092720 5.685458 13.067585 12.448303 32 H 2.762512 3.831061 4.305352 3.980804 4.797313 33 H 4.117829 4.453440 3.631453 5.440120 5.703985 34 H 2.948167 4.200717 4.651637 4.234454 5.202661 35 H 4.557497 3.782322 4.045261 5.572670 4.940362 36 H 3.380834 2.936849 5.318462 4.155781 3.786751 37 H 4.559827 4.568872 4.300752 5.513348 5.517285 38 H 3.949191 2.842185 4.895809 4.994585 4.150751 39 H 3.343331 1.079621 6.517609 3.859906 2.142434 40 H 2.146503 3.859162 8.638085 1.078886 3.402940 41 H 3.828933 2.159408 8.837480 3.391526 1.079593 42 H 3.353568 4.695473 7.066260 4.017767 5.210564 43 H 7.544201 8.250289 2.210310 8.889866 9.512502 44 H 5.393341 4.648216 8.085626 5.858474 5.160371 45 H 9.206132 9.448439 2.733131 10.574077 10.794118 46 H 7.339118 6.553511 2.660358 8.577752 7.901970 47 H 11.206782 11.074440 4.640878 12.568398 12.452199 48 H 9.751072 8.751524 4.615183 10.961381 10.064409 21 22 23 24 25 21 C 0.000000 22 C 6.794591 0.000000 23 C 4.761427 8.801128 0.000000 24 C 7.896959 2.531792 9.738282 0.000000 25 C 2.087192 7.657347 5.202123 8.123161 0.000000 26 C 8.912063 3.017739 11.033349 1.399114 9.211202 27 C 8.142868 3.764972 9.692616 1.398731 8.033454 28 C 9.995617 4.397477 12.129858 2.417563 10.092360 29 C 9.313936 4.943835 10.918846 2.418325 9.025695 30 C 10.181999 5.202124 12.082415 2.792497 10.011477 31 C 11.437361 6.605328 13.347367 4.219173 11.124928 32 H 4.767325 4.221242 4.829631 5.677527 5.908298 33 H 3.238241 3.781115 6.088280 4.662699 3.880067 34 H 2.642304 4.406635 5.187407 5.938093 4.126742 35 H 6.316207 4.846659 5.701302 4.826440 6.494261 36 H 5.972408 5.788612 4.296462 6.344353 6.424826 37 H 6.863798 4.692699 5.909489 5.329481 7.510084 38 H 3.744394 5.590566 5.040062 5.600077 3.221370 39 H 4.667917 7.183014 3.362953 7.319133 4.212931 40 H 4.590185 8.503081 2.156423 9.959855 5.817800 41 H 5.634983 9.354039 2.137044 9.740898 5.273599 42 H 1.077114 6.822613 4.896025 8.239027 3.143603 43 H 7.510567 1.076283 9.768497 2.937853 8.441215 44 H 3.128074 8.504528 5.727128 8.733149 1.077063 45 H 8.999974 2.719129 11.276581 2.156635 9.517300 46 H 7.567149 4.027401 8.792751 2.139491 7.355856 47 H 10.826227 5.055289 13.115519 3.397025 10.980674 48 H 9.688187 5.882218 11.070211 3.398094 9.187709 26 27 28 29 30 26 C 0.000000 27 C 2.409096 0.000000 28 C 1.381126 2.782172 0.000000 29 C 2.782993 1.382010 2.421670 0.000000 30 C 2.404923 2.404244 1.399017 1.397784 0.000000 31 C 3.708784 3.708928 2.447011 2.446682 1.426677 32 H 6.798919 6.118392 8.060082 7.492805 8.367519 33 H 5.702972 5.017497 6.812990 6.248684 7.052747 34 H 6.926367 6.457301 8.164193 7.769305 8.540719 35 H 6.178763 4.575809 7.104286 5.757569 6.927802 36 H 7.654311 6.269022 8.695239 7.498607 8.630909 37 H 6.517408 5.458598 7.590754 6.699291 7.673576 38 H 6.893388 5.306116 7.759669 6.384542 7.541359 39 H 8.694890 6.926984 9.576573 7.997716 9.270363 40 H 11.122667 10.213474 12.353334 11.538110 12.548114 41 H 11.112816 9.389143 12.037409 10.459171 11.743932 42 H 9.189180 8.638877 10.351586 9.865010 10.663575 43 H 2.908089 4.307773 4.241078 5.305476 5.281289 44 H 9.823988 8.504037 10.603834 9.388649 10.407314 45 H 1.080621 3.394007 2.125334 3.863552 3.378814 46 H 3.383140 1.079585 3.861670 2.140835 3.386959 47 H 2.140117 3.862378 1.080218 3.399824 2.152151 48 H 3.863337 2.141622 3.399978 1.080356 2.150882 31 32 33 34 35 31 C 0.000000 32 H 9.764247 0.000000 33 H 8.371054 3.318631 0.000000 34 H 9.910742 2.561182 1.772614 0.000000 35 H 8.163252 3.051395 4.246429 4.686716 0.000000 36 H 9.900118 2.502386 4.719994 4.512777 1.770725 37 H 8.970893 2.478118 4.894915 4.821611 1.768288 38 H 8.714286 4.021780 2.545180 3.482325 3.454637 39 H 10.416911 4.278804 4.488001 4.651803 3.448864 40 H 13.901405 4.516182 6.118422 4.701596 6.455642 41 H 12.881948 5.766352 6.551582 6.204088 5.486742 42 H 11.964899 4.685947 3.630210 2.540511 6.708263 43 H 6.614180 5.154576 4.596373 5.166513 5.904790 44 H 11.433538 6.842563 4.767269 5.174722 7.103013 45 H 4.570259 6.834453 5.858514 6.893865 6.665185 46 H 4.584525 5.546381 4.580412 6.000715 3.685706 47 H 2.667771 8.937528 7.673773 8.976813 8.131861 48 H 2.667351 8.015424 6.768582 8.332069 5.953070 36 37 38 39 40 36 H 0.000000 37 H 1.767678 0.000000 38 H 3.935554 4.792841 0.000000 39 H 3.062262 4.609414 2.380737 0.000000 40 H 4.977141 6.181381 5.966346 4.938713 0.000000 41 H 4.436840 6.201839 4.705444 2.493247 4.286163 42 H 6.206882 6.988936 4.556943 5.337529 4.234197 43 H 6.830279 5.665698 6.565664 8.234469 9.341328 44 H 7.102164 8.264602 3.738222 4.568645 6.585407 45 H 7.989903 6.770178 7.381737 9.192365 11.158635 46 H 5.410945 4.802555 4.451540 5.925566 9.461349 47 H 9.690541 8.521880 8.767149 10.624958 13.251745 48 H 7.718461 7.075287 6.510420 7.982142 11.878112 41 42 43 44 45 41 H 0.000000 42 H 6.127815 0.000000 43 H 10.392919 7.469110 0.000000 44 H 5.467779 4.156337 9.292082 0.000000 45 H 11.550242 9.157841 2.244044 10.207180 0.000000 46 H 8.378995 8.122307 4.776638 7.799082 4.282109 47 H 13.082085 11.137376 4.688568 11.499721 2.448236 48 H 10.402830 10.324237 6.323712 9.442712 4.943875 46 47 48 46 H 0.000000 47 H 4.941886 0.000000 48 H 2.473588 4.291381 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900890 0.0620270 0.0603178 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3748771936 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3350612978 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125083.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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3147. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 3305 2785. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3147. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 3036 1924. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55927188 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 0.000000741 -0.000003210 -0.000002095 2 9 0.000000360 -0.000003338 -0.000000932 3 9 -0.000000016 0.000000014 -0.000000579 4 8 -0.000000210 0.000001450 0.000000561 5 7 -0.000000608 -0.000001681 0.000002848 6 7 0.000000358 0.000000188 -0.000001454 7 7 -0.000000912 -0.000000378 0.000004344 8 7 -0.000001139 -0.000001999 0.000005021 9 7 -0.000000436 0.000004784 0.000000411 10 6 -0.000000125 -0.000000256 0.000000129 11 6 0.000000387 -0.000000571 -0.000001864 12 6 -0.000000226 -0.000001624 0.000001391 13 6 -0.000000111 -0.000000290 -0.000000212 14 6 0.000000581 0.000000981 -0.000003118 15 6 0.000000329 -0.000001070 -0.000001615 16 6 0.000000371 -0.000001699 -0.000000575 17 6 0.000000027 0.000001429 0.000000352 18 6 0.000000370 -0.000000705 -0.000001043 19 6 0.000000304 -0.000001703 -0.000000643 20 6 -0.000000105 0.000001527 -0.000000060 21 6 -0.000000079 -0.000003184 0.000003496 22 6 0.000000463 -0.000002503 -0.000001684 23 6 0.000000164 -0.000000060 -0.000000294 24 6 0.000000093 0.000000445 -0.000000978 25 6 -0.000001030 -0.000000489 0.000005093 26 6 0.000000442 -0.000000132 -0.000001033 27 6 -0.000000001 0.000002332 -0.000000765 28 6 0.000000032 0.000000911 -0.000000706 29 6 -0.000000076 0.000003428 -0.000000179 30 6 -0.000000144 0.000002727 -0.000000256 31 6 -0.000000302 0.000003859 0.000000027 32 1 0.000000675 -0.000001823 -0.000002374 33 1 -0.000000244 -0.000001664 0.000001680 34 1 0.000000038 -0.000003155 0.000000714 35 1 0.000000412 0.000002202 -0.000002603 36 1 0.000000601 0.000001336 -0.000003182 37 1 0.000000907 0.000000705 -0.000004425 38 1 -0.000000511 0.000001385 0.000001885 39 1 -0.000000285 0.000002621 0.000000464 40 1 0.000000418 -0.000002915 -0.000001007 41 1 -0.000000267 0.000002783 0.000000212 42 1 -0.000000467 -0.000004158 0.000003132 43 1 0.000000540 -0.000003391 -0.000001733 44 1 -0.000001391 0.000000479 0.000006198 45 1 0.000000403 -0.000001618 -0.000001321 46 1 -0.000000068 0.000002847 -0.000000560 47 1 0.000000086 0.000000356 -0.000000725 48 1 -0.000000350 0.000004828 0.000000056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006198 RMS 0.000001822 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 0.000000066 Search for a local minimum. Step number 65 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 65 DE= 3.41D-11 DEPred=-2.00D-11 R=-1.70D+00 Trust test=-1.70D+00 RLast= 1.73D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 ITU= 1 1 1 1 0 Eigenvalues --- 0.00117 0.00200 0.00310 0.00398 0.00627 Eigenvalues --- 0.00837 0.00996 0.01289 0.01440 0.01610 Eigenvalues --- 0.01759 0.01871 0.01941 0.02122 0.02123 Eigenvalues --- 0.02180 0.02189 0.02201 0.02228 0.02233 Eigenvalues --- 0.02240 0.02244 0.02256 0.02274 0.02286 Eigenvalues --- 0.02303 0.02316 0.02320 0.02334 0.02503 Eigenvalues --- 0.02540 0.02578 0.03233 0.03352 0.04034 Eigenvalues --- 0.04787 0.04998 0.05176 0.05297 0.05609 Eigenvalues --- 0.05672 0.05748 0.06022 0.06477 0.06578 Eigenvalues --- 0.07609 0.08215 0.08545 0.09421 0.12575 Eigenvalues --- 0.14721 0.15351 0.15587 0.15981 0.15989 Eigenvalues --- 0.15999 0.16002 0.16003 0.16009 0.16013 Eigenvalues --- 0.16032 0.16053 0.16088 0.16507 0.17216 Eigenvalues --- 0.18095 0.19770 0.20563 0.21809 0.22167 Eigenvalues --- 0.22577 0.22830 0.23083 0.23933 0.24072 Eigenvalues --- 0.24356 0.24611 0.24755 0.24972 0.25080 Eigenvalues --- 0.25274 0.25861 0.26529 0.27204 0.28001 Eigenvalues --- 0.28718 0.29503 0.29969 0.30549 0.32152 Eigenvalues --- 0.33196 0.33737 0.34144 0.34658 0.34958 Eigenvalues --- 0.35010 0.35070 0.35343 0.35453 0.35871 Eigenvalues --- 0.35935 0.35947 0.35990 0.36034 0.36061 Eigenvalues --- 0.36144 0.36315 0.36473 0.36504 0.36904 Eigenvalues --- 0.37646 0.41589 0.42265 0.42566 0.42996 Eigenvalues --- 0.43545 0.44939 0.45467 0.46450 0.46815 Eigenvalues --- 0.47069 0.47394 0.47953 0.48245 0.48353 Eigenvalues --- 0.48552 0.49655 0.50138 0.51946 0.52443 Eigenvalues --- 0.53565 0.53847 0.56073 0.57502 0.61835 Eigenvalues --- 0.65662 0.66721 1.28771 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-6.68045593D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.38175 0.61825 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.29424 -0.00000 0.00000 -0.00000 0.00000 3.29424 R2 3.23197 -0.00000 -0.00000 0.00000 -0.00000 3.23197 R3 2.55482 -0.00000 -0.00000 -0.00000 -0.00000 2.55482 R4 2.53272 0.00000 0.00000 0.00000 0.00000 2.53272 R5 2.65782 0.00000 0.00000 0.00000 0.00000 2.65782 R6 1.83609 -0.00000 -0.00000 0.00000 0.00000 1.83609 R7 2.55153 -0.00000 -0.00000 0.00000 -0.00000 2.55153 R8 2.73095 -0.00000 -0.00000 0.00000 0.00000 2.73095 R9 2.53005 -0.00000 -0.00000 -0.00000 -0.00000 2.53005 R10 2.44772 0.00000 -0.00000 -0.00000 -0.00000 2.44772 R11 2.59991 0.00000 0.00000 -0.00000 0.00000 2.59991 R12 2.49500 0.00000 -0.00000 0.00000 0.00000 2.49500 R13 2.49655 0.00000 0.00000 -0.00000 0.00000 2.49655 R14 2.55513 -0.00000 0.00000 -0.00000 -0.00000 2.55513 R15 2.19128 -0.00000 0.00000 -0.00000 -0.00000 2.19128 R16 2.93565 0.00000 0.00000 -0.00000 0.00000 2.93565 R17 2.91671 0.00000 -0.00000 0.00000 -0.00000 2.91671 R18 2.88452 -0.00000 -0.00000 0.00000 0.00000 2.88452 R19 2.88375 0.00000 -0.00000 0.00000 0.00000 2.88375 R20 2.83490 0.00000 0.00000 0.00000 0.00000 2.83490 R21 2.06058 -0.00000 -0.00000 0.00000 -0.00000 2.06058 R22 2.05696 -0.00000 -0.00000 0.00000 0.00000 2.05696 R23 2.05125 -0.00000 -0.00000 -0.00000 -0.00000 2.05125 R24 2.62683 -0.00000 0.00000 0.00000 0.00000 2.62683 R25 2.63089 -0.00000 -0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 0.00000 -0.00000 -0.00000 -0.00000 2.05412 R27 2.05731 -0.00000 -0.00000 0.00000 -0.00000 2.05731 R28 2.05687 0.00000 -0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 0.00000 -0.00000 0.00000 2.60848 R30 2.62327 0.00000 0.00000 0.00000 0.00000 2.62327 R31 2.04019 0.00000 -0.00000 0.00000 0.00000 2.04019 R32 2.58624 -0.00000 0.00000 0.00000 0.00000 2.58624 R33 2.77128 0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61400 0.00000 -0.00000 0.00000 0.00000 2.61400 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 0.00000 0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03545 0.00000 0.00000 -0.00000 0.00000 2.03545 R39 2.03388 -0.00000 -0.00000 -0.00000 -0.00000 2.03388 R40 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R41 2.64322 0.00000 0.00000 0.00000 0.00000 2.64322 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03536 R43 2.60995 -0.00000 -0.00000 -0.00000 -0.00000 2.60995 R44 2.04208 0.00000 0.00000 -0.00000 0.00000 2.04208 R45 2.61162 -0.00000 0.00000 -0.00000 0.00000 2.61162 R46 2.04012 0.00000 -0.00000 -0.00000 -0.00000 2.04012 R47 2.64376 -0.00000 -0.00000 0.00000 0.00000 2.64376 R48 2.04132 -0.00000 -0.00000 0.00000 -0.00000 2.04132 R49 2.64143 -0.00000 -0.00000 0.00000 -0.00000 2.64143 R50 2.04158 0.00000 -0.00000 0.00000 0.00000 2.04158 R51 2.69603 -0.00000 -0.00000 0.00000 -0.00000 2.69603 A1 1.56030 0.00000 0.00000 0.00000 0.00000 1.56030 A2 1.86446 0.00000 0.00000 -0.00000 -0.00000 1.86446 A3 2.09305 -0.00000 -0.00000 0.00000 0.00000 2.09305 A4 1.91283 0.00000 0.00000 -0.00000 0.00000 1.91283 A5 2.26839 -0.00000 0.00000 0.00000 0.00000 2.26839 A6 1.95332 0.00000 0.00000 0.00000 0.00000 1.95332 A7 1.79044 0.00000 0.00000 0.00000 0.00000 1.79044 A8 1.79170 -0.00000 -0.00000 0.00000 -0.00000 1.79170 A9 1.87203 0.00000 -0.00000 0.00000 -0.00000 1.87202 A10 1.89700 0.00000 0.00000 0.00000 0.00000 1.89700 A11 1.92941 -0.00000 0.00000 -0.00000 0.00000 1.92941 A12 1.92145 -0.00000 0.00000 -0.00000 0.00000 1.92145 A13 1.91214 0.00000 0.00000 0.00000 0.00000 1.91215 A14 1.93090 0.00000 -0.00000 0.00000 -0.00000 1.93090 A15 1.93901 0.00000 -0.00000 0.00000 -0.00000 1.93901 A16 1.94823 -0.00000 0.00000 0.00000 0.00000 1.94823 A17 1.85396 -0.00000 0.00000 -0.00000 0.00000 1.85396 A18 1.92368 -0.00000 0.00000 0.00000 0.00000 1.92368 A19 1.91271 -0.00000 -0.00000 -0.00000 -0.00000 1.91271 A20 1.88398 0.00000 -0.00000 -0.00000 -0.00000 1.88398 A21 1.92838 0.00000 -0.00000 0.00000 -0.00000 1.92838 A22 1.90165 -0.00000 -0.00000 0.00000 0.00000 1.90165 A23 1.88102 0.00000 0.00000 -0.00000 -0.00000 1.88102 A24 1.89118 0.00000 0.00000 0.00000 0.00000 1.89118 A25 1.95426 -0.00000 -0.00000 -0.00000 -0.00000 1.95426 A26 1.90677 0.00000 -0.00000 0.00000 -0.00000 1.90677 A27 2.13823 -0.00000 -0.00000 0.00000 -0.00000 2.13823 A28 2.11114 -0.00000 -0.00000 -0.00000 -0.00000 2.11114 A29 2.03381 0.00000 0.00000 0.00000 0.00000 2.03381 A30 1.91715 0.00000 0.00000 0.00000 0.00000 1.91715 A31 1.93000 -0.00000 -0.00000 -0.00000 -0.00000 1.93000 A32 1.92166 0.00000 0.00000 0.00000 0.00000 1.92166 A33 1.90157 -0.00000 -0.00000 -0.00000 -0.00000 1.90157 A34 1.89802 -0.00000 -0.00000 0.00000 -0.00000 1.89802 A35 1.89490 -0.00000 0.00000 -0.00000 0.00000 1.89490 A36 1.98687 -0.00000 -0.00000 0.00000 -0.00000 1.98687 A37 2.11705 0.00000 -0.00000 -0.00000 -0.00000 2.11705 A38 2.17925 -0.00000 0.00000 0.00000 0.00000 2.17925 A39 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A40 2.04814 -0.00000 -0.00000 0.00000 -0.00000 2.04814 A41 2.15970 0.00000 -0.00000 -0.00000 -0.00000 2.15970 A42 2.12927 -0.00000 -0.00000 0.00000 0.00000 2.12927 A43 2.06000 0.00000 0.00000 -0.00000 0.00000 2.06000 A44 2.09390 -0.00000 -0.00000 0.00000 -0.00000 2.09390 A45 2.00005 -0.00000 -0.00000 -0.00000 -0.00000 2.00005 A46 2.07569 -0.00000 0.00000 -0.00000 0.00000 2.07569 A47 2.20744 0.00000 -0.00000 0.00000 -0.00000 2.20744 A48 2.04397 -0.00000 -0.00000 0.00000 0.00000 2.04397 A49 2.11345 0.00000 -0.00000 -0.00000 -0.00000 2.11345 A50 2.12576 0.00000 0.00000 -0.00000 0.00000 2.12576 A51 2.06680 -0.00000 -0.00000 -0.00000 -0.00000 2.06680 A52 2.12230 0.00000 0.00000 0.00000 0.00000 2.12230 A53 2.09408 0.00000 -0.00000 0.00000 -0.00000 2.09408 A54 1.92593 0.00000 -0.00000 0.00000 0.00000 1.92593 A55 2.14137 0.00000 0.00000 0.00000 0.00000 2.14137 A56 2.21587 -0.00000 -0.00000 -0.00000 -0.00000 2.21587 A57 1.92422 0.00000 0.00000 -0.00000 0.00000 1.92422 A58 2.10744 -0.00000 -0.00000 0.00000 -0.00000 2.10744 A59 2.25153 -0.00000 0.00000 0.00000 0.00000 2.25153 A60 2.06725 0.00000 0.00000 -0.00000 0.00000 2.06725 A61 2.08313 -0.00000 -0.00000 0.00000 -0.00000 2.08313 A62 2.13281 -0.00000 0.00000 0.00000 0.00000 2.13281 A63 2.12401 0.00000 -0.00000 0.00000 -0.00000 2.12401 A64 2.08449 -0.00000 0.00000 -0.00000 0.00000 2.08449 A65 2.07468 -0.00000 -0.00000 -0.00000 -0.00000 2.07468 A66 2.00367 -0.00000 -0.00000 -0.00000 -0.00000 2.00367 A67 2.12316 0.00000 0.00000 -0.00000 0.00000 2.12316 A68 2.15634 0.00000 -0.00000 0.00000 0.00000 2.15634 A69 2.10856 -0.00000 0.00000 0.00000 0.00000 2.10856 A70 2.09971 0.00000 0.00000 0.00000 0.00000 2.09971 A71 2.07490 -0.00000 -0.00000 -0.00000 -0.00000 2.07490 A72 2.10904 -0.00000 0.00000 0.00000 0.00000 2.10904 A73 2.07365 0.00000 0.00000 0.00000 0.00000 2.07365 A74 2.10049 -0.00000 -0.00000 -0.00000 -0.00000 2.10049 A75 2.09042 0.00000 0.00000 -0.00000 0.00000 2.09042 A76 2.09975 -0.00000 -0.00000 0.00000 -0.00000 2.09975 A77 2.09302 -0.00000 0.00000 -0.00000 0.00000 2.09302 A78 2.08988 0.00000 0.00000 0.00000 0.00000 2.08988 A79 2.10073 -0.00000 -0.00000 0.00000 -0.00000 2.10073 A80 2.09257 0.00000 0.00000 -0.00000 0.00000 2.09257 A81 2.09378 0.00000 -0.00000 -0.00000 -0.00000 2.09378 A82 2.09418 0.00000 0.00000 0.00000 0.00000 2.09418 A83 2.09522 -0.00000 0.00000 0.00000 0.00000 2.09522 A84 3.14185 -0.00000 -0.00000 -0.00000 -0.00000 3.14185 A85 3.14202 0.00000 0.00000 -0.00000 -0.00000 3.14202 D1 0.00567 0.00000 0.00000 0.00000 0.00000 0.00567 D2 -3.13056 0.00000 0.00000 0.00000 0.00000 -3.13056 D3 -0.00498 -0.00000 -0.00000 -0.00000 -0.00000 -0.00498 D4 3.13798 0.00000 0.00000 0.00000 0.00000 3.13799 D5 -2.88983 0.00000 0.00000 -0.00000 -0.00000 -2.88983 D6 -0.81287 -0.00000 0.00000 -0.00000 -0.00000 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-0.00000 -0.00000 -3.14099 D115 3.13998 0.00000 0.00000 -0.00000 0.00000 3.13998 D116 -0.00103 0.00000 -0.00000 -0.00000 -0.00000 -0.00103 D117 0.00024 0.00000 0.00000 -0.00000 0.00000 0.00024 D118 -3.13993 0.00000 0.00000 -0.00000 0.00000 -3.13993 D119 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D120 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D121 0.00059 0.00000 -0.00000 0.00000 -0.00000 0.00059 D122 3.14076 -0.00000 -0.00000 0.00000 -0.00000 3.14076 D123 -3.14159 0.00000 -0.00000 0.00000 -0.00000 -3.14159 D124 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000268 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-3.171324D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746892 -1.564147 2.599595 2 9 0 -3.557585 -0.955805 1.729738 3 9 0 -6.923201 -0.957224 -1.512969 4 8 0 -0.782841 0.323474 -1.210062 5 7 0 -2.190894 1.985914 0.815880 6 7 0 1.565308 -1.041177 0.233476 7 7 0 -1.983113 2.729341 -0.291917 8 7 0 -3.806813 3.454482 0.811452 9 7 0 8.667533 0.760236 -1.745531 10 6 0 -1.504055 -0.181392 -0.113210 11 6 0 -0.862956 -1.542773 0.272713 12 6 0 -1.381211 0.814029 1.059952 13 6 0 -2.968625 -0.393990 -0.487100 14 6 0 -0.774577 -2.470503 -0.935687 15 6 0 0.493554 -1.360731 0.886904 16 6 0 -3.929621 -0.773394 0.442846 17 6 0 -3.407219 -0.212902 -1.795948 18 6 0 2.658495 -0.932436 1.061718 19 6 0 -5.260533 -0.969387 0.133606 20 6 0 -4.733933 -0.399046 -2.159547 21 6 0 -3.286698 2.421444 1.449939 22 6 0 2.399187 -1.179568 2.382588 23 6 0 -5.637093 -0.774501 -1.183080 24 6 0 3.955954 -0.572926 0.480369 25 6 0 -2.977220 3.597038 -0.246696 26 6 0 5.120935 -0.527785 1.253869 27 6 0 4.037537 -0.266550 -0.881955 28 6 0 6.333087 -0.184578 0.687825 29 6 0 5.244982 0.077275 -1.459719 30 6 0 6.401463 0.120432 -0.675825 31 6 0 7.651551 0.473565 -1.265727 32 1 0 -1.516169 -1.984546 1.025802 33 1 0 -0.338940 1.115948 1.145639 34 1 0 -1.705536 0.376910 1.999100 35 1 0 -0.101742 -2.047480 -1.677243 36 1 0 -1.756317 -2.606975 -1.386011 37 1 0 -0.393787 -3.444140 -0.632785 38 1 0 -1.027185 1.259505 -1.300514 39 1 0 -2.679520 0.075280 -2.539580 40 1 0 -5.971722 -1.259378 0.891307 41 1 0 -5.066867 -0.257693 -3.176747 42 1 0 -3.654062 1.967726 2.355123 43 1 0 3.073910 -1.158368 3.220851 44 1 0 -3.099283 4.356411 -1.000698 45 1 0 5.085764 -0.766951 2.307105 46 1 0 3.138002 -0.301509 -1.477872 47 1 0 7.227691 -0.153364 1.292457 48 1 0 5.299070 0.313022 -2.512652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433425 0.000000 3 F 8.724211 4.673598 0.000000 4 O 4.518483 4.240069 6.279805 0.000000 5 N 4.941169 3.369969 6.039895 2.975023 0.000000 6 N 2.557699 5.337614 8.666713 3.075692 4.859170 7 N 5.852163 4.488469 6.283804 2.841099 1.350211 8 N 7.008589 4.511761 5.880302 4.799389 2.183554 9 N 9.328421 12.824812 15.686770 9.475603 11.223570 10 C 3.786566 2.865861 5.650521 1.406457 2.456048 11 C 2.829566 3.119051 6.344928 2.384936 3.809210 12 C 3.543309 2.884013 6.361675 2.398260 1.445155 13 C 4.970113 2.361542 4.124113 2.411447 2.822511 14 C 3.954057 4.140524 6.358369 2.807429 4.993355 15 C 1.743236 4.157651 7.805797 2.977078 4.290843 16 C 5.210243 1.351953 3.580576 3.719872 3.282699 17 C 6.197040 3.606242 3.605027 2.741956 3.624347 18 C 2.533447 6.251916 9.921619 4.310579 5.665137 19 C 6.521042 2.334063 2.340048 4.850428 4.315320 20 C 7.351622 4.101258 2.350004 4.127310 4.583476 21 C 5.785887 3.399628 5.780862 4.212645 1.338844 22 C 1.710285 5.996618 10.106024 5.029073 5.791691 23 C 7.462401 3.583536 1.340257 4.976950 4.846857 24 C 3.971362 7.626322 11.066937 5.110506 6.666631 25 C 6.971959 4.997148 6.157557 4.057042 2.084010 26 C 4.692257 8.702090 12.365316 6.453695 7.744247 27 C 4.963194 8.061134 11.000590 4.867425 6.837367 28 C 6.063304 9.975258 13.459928 7.382177 8.796913 29 C 6.277350 9.419399 12.212195 6.038013 8.007091 30 C 6.748360 10.301828 13.394357 7.207001 8.918172 31 C 8.171126 11.690194 14.646900 8.435911 10.173200 32 H 2.788370 2.391906 6.061084 3.296030 4.032849 33 H 3.236654 3.872081 7.397211 2.524756 2.072514 34 H 3.184761 2.297557 6.429508 3.339603 2.055353 35 H 4.386928 4.974145 6.909989 2.510692 5.181552 36 H 4.820644 3.959649 5.425356 3.092918 5.111928 37 H 3.909451 4.667221 7.042211 3.831387 5.900315 38 H 5.131394 4.526913 6.302541 0.971617 2.522104 39 H 6.390551 4.478974 4.486515 2.329508 3.892093 40 H 6.939085 2.573554 2.603296 5.817702 4.983199 41 H 8.298960 5.180626 2.589107 4.749577 5.407963 42 H 5.648210 2.991228 5.848482 4.863951 2.123785 43 H 2.442464 6.800087 11.063080 6.058331 6.586999 44 H 7.925161 5.990405 6.566542 4.655568 3.121599 45 H 4.421186 8.664670 12.603349 6.928205 7.921601 46 H 4.892587 7.453037 10.082609 3.979364 6.236244 47 H 6.760154 10.823923 14.448680 8.405868 9.670231 48 H 7.097969 9.901926 12.328699 6.219847 8.365241 6 7 8 9 10 6 N 0.000000 7 N 5.204243 0.000000 8 N 7.028848 2.251474 0.000000 9 N 7.589674 10.928249 13.015623 0.000000 10 C 3.206308 2.955300 4.401963 10.344676 0.000000 11 C 2.479839 4.452473 5.824868 10.010363 1.553481 12 C 3.578663 2.420384 3.594064 10.433162 1.543458 13 C 4.636231 3.280934 4.147232 11.760785 1.526420 14 C 2.980767 5.377116 6.881308 10.012340 2.539416 15 C 1.295276 4.924651 6.456402 8.845459 2.526165 16 C 5.505433 4.074055 4.245691 12.877473 2.557936 17 C 5.434209 3.598192 4.517513 12.114007 2.540598 18 C 1.375815 6.065103 7.817154 6.845021 4.389914 19 C 6.826949 4.960155 4.705676 14.160288 3.846164 20 C 6.768998 4.565289 4.953389 13.457884 3.829750 21 C 6.083707 2.197316 1.321118 12.484962 3.520796 22 C 2.309370 6.452682 7.902995 7.752184 4.739268 23 C 7.345225 5.140296 5.021193 14.397711 4.310267 24 C 2.448551 6.839146 8.751582 5.378748 5.506118 25 C 6.509851 1.320299 1.352119 12.078667 4.057655 26 C 3.734603 7.966545 9.785646 4.820141 6.773432 27 C 2.820664 6.750684 8.845764 4.820469 5.595306 28 C 4.865379 8.866229 10.773840 3.501932 7.877973 29 C 4.202124 7.787335 9.924654 3.501710 6.886907 30 C 5.056140 8.789477 10.841438 2.586251 7.931257 31 C 6.448597 9.943017 12.020593 1.159574 9.251074 32 H 3.318619 4.916823 5.905592 10.905132 2.132805 33 H 3.018508 2.715311 4.196018 9.465830 2.150647 34 H 3.978295 3.295412 3.911179 11.034934 2.194117 35 H 2.728104 5.317584 7.084683 9.208047 2.809797 36 H 4.013435 5.452041 6.765695 10.960110 2.750838 37 H 3.219114 6.383888 7.831064 10.050995 3.485424 38 H 3.790420 2.022742 4.123670 9.717760 1.926987 39 H 5.191809 3.546973 4.890727 11.395407 2.708296 40 H 7.568830 5.763584 5.187840 15.011314 4.704377 41 H 7.498615 5.172442 5.592290 13.846238 4.699438 42 H 6.387230 3.221637 2.148650 13.042051 3.915853 43 H 3.348734 7.281985 8.627163 7.722345 5.747017 44 H 7.239859 2.096559 2.144287 12.326605 4.891221 45 H 4.094966 8.303493 9.956676 5.620073 7.044609 46 H 2.439096 6.067814 8.220641 5.636901 4.839982 47 H 5.828571 9.780550 11.619303 3.483845 8.844211 48 H 4.828670 7.987519 10.189973 3.483535 7.230787 11 12 13 14 15 11 C 0.000000 12 C 2.538276 0.000000 13 C 2.516120 2.524394 0.000000 14 C 1.526016 3.890851 3.054011 0.000000 15 C 1.500162 2.876503 3.848267 2.482254 0.000000 16 C 3.166280 3.065147 1.390058 3.838598 4.484042 17 C 3.538530 3.649036 1.392207 3.573180 4.871471 18 C 3.660008 4.401064 5.861164 4.259256 2.213813 19 C 4.436982 4.368961 2.443194 4.849798 5.816366 20 C 4.712587 4.803902 2.431752 4.633063 6.126363 21 C 4.793266 2.523243 3.432195 5.994423 5.377003 22 C 3.901931 4.473835 6.137235 4.769721 2.429266 23 C 5.049947 5.066276 2.783863 5.155743 6.497178 24 C 4.919920 5.544807 6.994127 5.289984 3.574091 25 C 5.581895 3.464060 3.998271 6.491640 6.157174 26 C 6.148155 6.641985 8.275860 6.582201 4.716049 27 C 5.193922 5.856746 7.018437 5.293083 4.109246 28 C 7.334851 7.787560 9.377961 7.640689 5.960127 29 C 6.552311 7.127270 8.284408 6.557505 5.490954 30 C 7.512506 8.003999 9.386095 7.633873 6.288032 31 C 8.884213 9.333567 10.683962 8.931746 7.696452 32 H 1.090410 2.802035 2.632179 2.152568 2.108892 33 H 2.846996 1.088497 3.443979 4.169451 2.625629 34 H 2.715794 1.085477 2.893246 4.193736 3.015357 35 H 2.153254 4.161430 3.517027 1.086995 2.720450 36 H 2.163790 4.222168 2.678625 1.088683 3.432373 37 H 2.157602 4.687469 3.994300 1.088448 2.727164 38 H 3.217883 2.428082 2.676728 3.756310 3.736720 39 H 3.718466 3.897177 2.125198 3.561220 4.885828 40 H 5.153879 5.039866 3.415772 5.640483 6.466072 41 H 5.587762 5.716841 3.414000 5.323780 6.974828 42 H 4.944725 2.859080 3.758425 6.230468 5.516974 43 H 4.933375 5.329909 7.130596 5.814581 3.485183 44 H 6.436078 4.443706 4.779870 7.212158 7.011221 45 H 6.334660 6.773230 8.533456 6.910961 4.843340 46 H 4.540148 5.301723 6.187170 4.506303 3.702327 47 H 8.272176 8.666205 10.353241 8.623807 6.853526 48 H 7.012332 7.592145 8.541517 6.864693 6.119756 16 17 18 19 20 16 C 0.000000 17 C 2.366274 0.000000 18 C 6.619031 6.743655 0.000000 19 C 1.380350 2.780327 7.973315 0.000000 20 C 2.749455 1.388173 8.081402 2.420981 0.000000 21 C 3.410949 4.182115 6.836999 4.138416 4.803961 22 C 6.631847 7.218654 1.368581 7.985825 8.492445 23 C 2.357773 2.379777 8.595397 1.383271 1.382083 24 C 7.888212 7.715411 1.466497 9.231525 9.083696 25 C 4.525838 4.135303 7.347745 5.119608 4.765892 26 C 9.090140 9.062558 2.502853 10.451070 10.430073 27 C 8.092440 7.500843 2.474474 9.379735 8.865015 28 C 10.282505 10.052040 3.768516 11.633362 11.429456 29 C 9.408334 8.663593 3.750610 10.677080 10.014759 30 C 10.429844 9.878058 4.258801 11.740742 11.245814 31 C 11.772751 11.092735 5.685459 13.067599 12.448317 32 H 2.762513 3.831065 4.305352 3.980806 4.797318 33 H 4.117830 4.453439 3.631465 5.440120 5.703984 34 H 2.948166 4.200714 4.651650 4.234452 5.202657 35 H 4.557491 3.782319 4.045261 5.572663 4.940359 36 H 3.380826 2.936853 5.318461 4.155774 3.786754 37 H 4.559824 4.568875 4.300747 5.513345 5.517289 38 H 3.949192 2.842182 4.895813 4.994586 4.150748 39 H 3.343331 1.079621 6.517610 3.859906 2.142434 40 H 2.146503 3.859162 8.638089 1.078886 3.402940 41 H 3.828933 2.159408 8.837482 3.391526 1.079593 42 H 3.353577 4.695473 7.066273 4.017775 5.210564 43 H 7.544201 8.250286 2.210310 8.889867 9.512501 44 H 5.393346 4.648211 8.085633 5.858478 5.160366 45 H 9.206122 9.448427 2.733131 10.574069 10.794109 46 H 7.339151 6.553544 2.660360 8.577780 7.901997 47 H 11.206779 11.074435 4.640878 12.568395 12.452195 48 H 9.751103 8.751556 4.615184 10.961408 10.064437 21 22 23 24 25 21 C 0.000000 22 C 6.794587 0.000000 23 C 4.761429 8.801129 0.000000 24 C 7.896982 2.531792 9.738288 0.000000 25 C 2.087192 7.657339 5.202124 8.123184 0.000000 26 C 8.912053 3.017737 11.033347 1.399114 9.211187 27 C 8.142939 3.764974 9.692634 1.398731 8.033534 28 C 9.995621 4.397476 12.129860 2.417564 10.092361 29 C 9.314011 4.943837 10.918865 2.418325 9.025783 30 C 10.182042 5.202124 12.082426 2.792497 10.011524 31 C 11.437411 6.605329 13.347380 4.219174 11.124984 32 H 4.767327 4.221241 4.829635 5.677526 5.908299 33 H 3.238240 3.781108 6.088280 4.662724 3.880067 34 H 2.642303 4.406636 5.187403 5.938115 4.126742 35 H 6.316208 4.846663 5.701296 4.826438 6.494260 36 H 5.972409 5.788614 4.296459 6.344350 6.424828 37 H 6.863800 4.692704 5.909489 5.329468 7.510085 38 H 3.744394 5.590558 5.040061 5.600091 3.221370 39 H 4.667913 7.183011 3.362953 7.319138 4.212923 40 H 4.590193 8.503083 2.156423 9.959862 5.817807 41 H 5.634980 9.354038 2.137044 9.740903 5.273592 42 H 1.077114 6.822612 4.896029 8.239051 3.143602 43 H 7.510560 1.076283 9.768497 2.937854 8.441205 44 H 3.128074 8.504520 5.727128 8.733172 1.077063 45 H 8.999929 2.719126 11.276573 2.156636 9.517247 46 H 7.567254 4.027405 8.792776 2.139491 7.355977 47 H 10.826210 5.055287 13.115516 3.397026 10.980652 48 H 9.688291 5.882220 11.070236 3.398094 9.187834 26 27 28 29 30 26 C 0.000000 27 C 2.409095 0.000000 28 C 1.381126 2.782172 0.000000 29 C 2.782993 1.382010 2.421670 0.000000 30 C 2.404924 2.404244 1.399017 1.397784 0.000000 31 C 3.708785 3.708929 2.447011 2.446682 1.426677 32 H 6.798921 6.118390 8.060083 7.492803 8.367518 33 H 5.702965 5.017568 6.812995 6.248753 7.052787 34 H 6.926367 6.457353 8.164201 7.769358 8.540752 35 H 6.178774 4.575787 7.104293 5.757549 6.927796 36 H 7.654319 6.269003 8.695244 7.498588 8.630903 37 H 6.517419 5.458552 7.590757 6.699246 7.673555 38 H 6.893378 5.306170 7.759670 6.384598 7.541388 39 H 8.694886 6.927007 9.576574 7.997740 9.270376 40 H 11.122667 10.213492 12.353337 11.538129 12.548127 41 H 11.112814 9.389160 12.037410 10.459189 11.743942 42 H 9.189173 8.638944 10.351591 9.865080 10.663616 43 H 2.908086 4.307775 4.241076 5.305479 5.281290 44 H 9.823972 8.504120 10.603834 9.388741 10.407364 45 H 1.080621 3.394007 2.125333 3.863552 3.378814 46 H 3.383140 1.079584 3.861669 2.140835 3.386959 47 H 2.140117 3.862378 1.080218 3.399824 2.152151 48 H 3.863337 2.141622 3.399978 1.080356 2.150882 31 32 33 34 35 31 C 0.000000 32 H 9.764246 0.000000 33 H 8.371098 3.318628 0.000000 34 H 9.910778 2.561180 1.772614 0.000000 35 H 8.163245 3.051395 4.246434 4.686717 0.000000 36 H 9.900110 2.502385 4.719996 4.512774 1.770725 37 H 8.970869 2.478118 4.894916 4.821611 1.768287 38 H 8.714320 4.021780 2.545182 3.482325 3.454637 39 H 10.416927 4.278809 4.488000 4.651800 3.448865 40 H 13.901419 4.516183 6.118423 4.701594 6.455634 41 H 12.881960 5.766359 6.551580 6.204084 5.486740 42 H 11.964946 4.685950 3.630208 2.540511 6.708265 43 H 6.614180 5.154575 4.596364 5.166513 5.904796 44 H 11.433598 6.842564 4.767269 5.174722 7.103012 45 H 4.570259 6.834457 5.858474 6.893841 6.665209 46 H 4.584525 5.546378 4.580516 6.000788 3.685662 47 H 2.667771 8.937530 7.673762 8.976809 8.131875 48 H 2.667351 8.015421 6.768674 8.332137 5.953038 36 37 38 39 40 36 H 0.000000 37 H 1.767678 0.000000 38 H 3.935557 4.792842 0.000000 39 H 3.062272 4.609420 2.380732 0.000000 40 H 4.977131 6.181376 5.966347 4.938713 0.000000 41 H 4.436846 6.201844 4.705441 2.493247 4.286163 42 H 6.206884 6.988940 4.556944 5.337528 4.234207 43 H 6.830281 5.665703 6.565655 8.234465 9.341330 44 H 7.102166 8.264603 3.738222 4.568637 6.585414 45 H 7.989923 6.770212 7.381706 9.192352 11.158628 46 H 5.410912 4.802482 4.451630 5.925602 9.461374 47 H 9.690553 8.521895 8.767136 10.624953 13.251744 48 H 7.718432 7.075224 6.510501 7.982177 11.878137 41 42 43 44 45 41 H 0.000000 42 H 6.127813 0.000000 43 H 10.392917 7.469106 0.000000 44 H 5.467772 4.156336 9.292070 0.000000 45 H 11.550234 9.157801 2.244036 10.207124 0.000000 46 H 8.379020 8.122402 4.776643 7.799207 4.282110 47 H 13.082081 11.137362 4.688564 11.499696 2.448234 48 H 10.402856 10.324333 6.323716 9.442846 4.943875 46 47 48 46 H 0.000000 47 H 4.941885 0.000000 48 H 2.473587 4.291381 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900897 0.0620267 0.0603178 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3739199087 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3341040225 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125083.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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 34. Iteration 1 A*A^-1 deviation from orthogonality is 1.88D-15 for 3135 2836. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1011. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 3227 2847. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55927188 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 0.000000656 -0.000003245 -0.000002017 2 9 0.000000393 -0.000003337 -0.000000846 3 9 0.000000082 0.000000018 -0.000000538 4 8 -0.000000246 0.000001419 0.000000640 5 7 -0.000000405 -0.000001682 0.000002842 6 7 0.000000275 0.000000113 -0.000001376 7 7 -0.000000945 -0.000000181 0.000004036 8 7 -0.000001023 -0.000002071 0.000004998 9 7 -0.000000362 0.000004819 0.000000354 10 6 -0.000000022 -0.000000271 0.000000015 11 6 0.000000459 -0.000000624 -0.000001803 12 6 -0.000000178 -0.000001789 0.000001329 13 6 0.000000028 -0.000000214 -0.000000149 14 6 0.000000587 0.000001019 -0.000003070 15 6 0.000000407 -0.000001054 -0.000001753 16 6 0.000000300 -0.000001707 -0.000000536 17 6 -0.000000121 0.000001406 0.000000178 18 6 0.000000395 -0.000000637 -0.000001316 19 6 0.000000240 -0.000001698 -0.000000680 20 6 -0.000000088 0.000001519 0.000000017 21 6 -0.000000572 -0.000002967 0.000003683 22 6 0.000000522 -0.000002496 -0.000001694 23 6 0.000000113 -0.000000038 -0.000000410 24 6 0.000000150 0.000000478 -0.000000985 25 6 -0.000000959 -0.000000596 0.000005168 26 6 0.000000249 -0.000000207 -0.000001060 27 6 -0.000000014 0.000002336 -0.000000564 28 6 0.000000095 0.000000894 -0.000000737 29 6 -0.000000144 0.000003456 -0.000000212 30 6 -0.000000088 0.000002727 -0.000000267 31 6 -0.000000398 0.000003834 0.000000132 32 1 0.000000643 -0.000001807 -0.000002389 33 1 -0.000000258 -0.000001635 0.000001647 34 1 0.000000040 -0.000003163 0.000000804 35 1 0.000000419 0.000002203 -0.000002600 36 1 0.000000590 0.000001335 -0.000003189 37 1 0.000000904 0.000000719 -0.000004424 38 1 -0.000000496 0.000001411 0.000001900 39 1 -0.000000283 0.000002606 0.000000475 40 1 0.000000407 -0.000002907 -0.000001004 41 1 -0.000000238 0.000002770 0.000000247 42 1 -0.000000413 -0.000004212 0.000003137 43 1 0.000000589 -0.000003414 -0.000001678 44 1 -0.000001377 0.000000437 0.000006227 45 1 0.000000398 -0.000001635 -0.000001334 46 1 -0.000000078 0.000002871 -0.000000557 47 1 0.000000114 0.000000332 -0.000000726 48 1 -0.000000348 0.000004863 0.000000083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006227 RMS 0.000001821 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 66 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 66 DE= -1.68D-11 DEPred=-3.17D-11 R= 5.31D-01 Trust test= 5.31D-01 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00087 0.00247 0.00327 0.00385 0.00633 Eigenvalues --- 0.00828 0.00992 0.01253 0.01445 0.01610 Eigenvalues --- 0.01765 0.01871 0.01943 0.02121 0.02123 Eigenvalues --- 0.02180 0.02186 0.02197 0.02230 0.02233 Eigenvalues --- 0.02240 0.02244 0.02256 0.02274 0.02286 Eigenvalues --- 0.02304 0.02316 0.02321 0.02334 0.02500 Eigenvalues --- 0.02539 0.02574 0.03237 0.03346 0.03999 Eigenvalues --- 0.04788 0.04987 0.05180 0.05306 0.05612 Eigenvalues --- 0.05670 0.05749 0.06032 0.06463 0.06608 Eigenvalues --- 0.07640 0.08253 0.08618 0.09421 0.12648 Eigenvalues --- 0.14495 0.15449 0.15592 0.15984 0.15992 Eigenvalues --- 0.15999 0.16002 0.16003 0.16008 0.16013 Eigenvalues --- 0.16033 0.16055 0.16086 0.16578 0.17251 Eigenvalues --- 0.18021 0.19815 0.20522 0.21895 0.22193 Eigenvalues --- 0.22467 0.22878 0.23111 0.23885 0.24069 Eigenvalues --- 0.24365 0.24627 0.24750 0.24974 0.25082 Eigenvalues --- 0.25273 0.25868 0.26478 0.26969 0.27800 Eigenvalues --- 0.28651 0.29497 0.29804 0.30584 0.31914 Eigenvalues --- 0.33313 0.33702 0.34190 0.34657 0.34964 Eigenvalues --- 0.35013 0.35068 0.35376 0.35453 0.35867 Eigenvalues --- 0.35936 0.35947 0.35990 0.36026 0.36071 Eigenvalues --- 0.36153 0.36315 0.36456 0.36500 0.36964 Eigenvalues --- 0.37794 0.41623 0.42296 0.42627 0.43001 Eigenvalues --- 0.43544 0.44832 0.45448 0.46411 0.46731 Eigenvalues --- 0.47089 0.47407 0.47974 0.48212 0.48355 Eigenvalues --- 0.48581 0.49905 0.50249 0.51890 0.52421 Eigenvalues --- 0.53588 0.53873 0.55921 0.57485 0.61430 Eigenvalues --- 0.65652 0.66440 1.28696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-8.09961233D-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: 0.70918 0.29082 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001327 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29424 -0.00000 -0.00000 0.00000 0.00000 3.29424 R2 3.23197 0.00000 0.00000 -0.00000 0.00000 3.23197 R3 2.55482 -0.00000 0.00000 -0.00000 -0.00000 2.55482 R4 2.53272 0.00000 -0.00000 0.00000 0.00000 2.53272 R5 2.65782 -0.00000 -0.00000 0.00000 0.00000 2.65782 R6 1.83609 -0.00000 -0.00000 -0.00000 -0.00000 1.83609 R7 2.55153 -0.00000 0.00000 -0.00000 -0.00000 2.55153 R8 2.73095 -0.00000 -0.00000 0.00000 0.00000 2.73095 R9 2.53005 0.00000 0.00000 -0.00000 0.00000 2.53005 R10 2.44772 -0.00000 0.00000 -0.00000 -0.00000 2.44772 R11 2.59991 0.00000 -0.00000 0.00000 0.00000 2.59991 R12 2.49500 -0.00000 -0.00000 -0.00000 -0.00000 2.49500 R13 2.49655 0.00000 -0.00000 0.00000 0.00000 2.49655 R14 2.55513 0.00000 0.00000 0.00000 0.00000 2.55513 R15 2.19128 0.00000 0.00000 0.00000 0.00000 2.19128 R16 2.93565 0.00000 -0.00000 0.00000 0.00000 2.93565 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88452 -0.00000 -0.00000 -0.00000 -0.00000 2.88452 R19 2.88375 -0.00000 -0.00000 -0.00000 -0.00000 2.88375 R20 2.83490 -0.00000 -0.00000 0.00000 -0.00000 2.83490 R21 2.06058 -0.00000 0.00000 -0.00000 -0.00000 2.06058 R22 2.05696 -0.00000 -0.00000 -0.00000 -0.00000 2.05696 R23 2.05125 0.00000 0.00000 -0.00000 -0.00000 2.05125 R24 2.62683 -0.00000 -0.00000 -0.00000 -0.00000 2.62683 R25 2.63089 -0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05731 0.00000 0.00000 -0.00000 -0.00000 2.05731 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 0.00000 -0.00000 0.00000 0.00000 2.60848 R30 2.62327 -0.00000 -0.00000 -0.00000 -0.00000 2.62327 R31 2.04019 -0.00000 -0.00000 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-3.14099 0.00000 0.00000 -0.00000 0.00000 -3.14099 D115 3.13998 0.00000 -0.00000 0.00000 0.00000 3.13998 D116 -0.00103 -0.00000 0.00000 -0.00000 0.00000 -0.00103 D117 0.00024 -0.00000 -0.00000 0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 -0.00000 0.00000 0.00000 -3.13993 D119 3.13897 -0.00000 -0.00000 -0.00000 -0.00000 3.13897 D120 -0.00120 -0.00000 -0.00000 -0.00000 -0.00000 -0.00120 D121 0.00059 -0.00000 0.00000 -0.00000 0.00000 0.00059 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D124 -0.00142 -0.00000 -0.00000 0.00000 -0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000073 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-3.684563D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746895 -1.564129 2.599604 2 9 0 -3.557590 -0.955812 1.729735 3 9 0 -6.923194 -0.957233 -1.512984 4 8 0 -0.782839 0.323480 -1.210052 5 7 0 -2.190903 1.985916 0.815883 6 7 0 1.565310 -1.041175 0.233481 7 7 0 -1.983116 2.729346 -0.291911 8 7 0 -3.806829 3.454478 0.811444 9 7 0 8.667534 0.760219 -1.745544 10 6 0 -1.504055 -0.181388 -0.113203 11 6 0 -0.862954 -1.542767 0.272722 12 6 0 -1.381219 0.814032 1.059959 13 6 0 -2.968623 -0.393990 -0.487100 14 6 0 -0.774574 -2.470499 -0.935677 15 6 0 0.493556 -1.360723 0.886911 16 6 0 -3.929622 -0.773399 0.442842 17 6 0 -3.407213 -0.212900 -1.795948 18 6 0 2.658498 -0.932430 1.061721 19 6 0 -5.260531 -0.969395 0.133597 20 6 0 -4.733926 -0.399047 -2.159552 21 6 0 -3.286715 2.421440 1.449933 22 6 0 2.399191 -1.179553 2.382593 23 6 0 -5.637088 -0.774507 -1.183089 24 6 0 3.955957 -0.572926 0.480369 25 6 0 -2.977226 3.597038 -0.246697 26 6 0 5.120943 -0.527804 1.253862 27 6 0 4.037534 -0.266536 -0.881952 28 6 0 6.333095 -0.184601 0.687815 29 6 0 5.244979 0.077285 -1.459720 30 6 0 6.401465 0.120424 -0.675832 31 6 0 7.651552 0.473552 -1.265737 32 1 0 -1.516167 -1.984541 1.025811 33 1 0 -0.338949 1.115954 1.145651 34 1 0 -1.705548 0.376913 1.999106 35 1 0 -0.101742 -2.047475 -1.677235 36 1 0 -1.756315 -2.606974 -1.386000 37 1 0 -0.393781 -3.444135 -0.632776 38 1 0 -1.027183 1.259511 -1.300504 39 1 0 -2.679513 0.075286 -2.539576 40 1 0 -5.971723 -1.259391 0.891295 41 1 0 -5.066857 -0.257692 -3.176753 42 1 0 -3.654085 1.967720 2.355114 43 1 0 3.073914 -1.158348 3.220855 44 1 0 -3.099286 4.356412 -1.000699 45 1 0 5.085776 -0.766983 2.307095 46 1 0 3.137996 -0.301481 -1.477865 47 1 0 7.227703 -0.153402 1.292442 48 1 0 5.299063 0.313043 -2.512651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433431 0.000000 3 F 8.724217 4.673598 0.000000 4 O 4.518477 4.240069 6.279805 0.000000 5 N 4.941167 3.369973 6.039895 2.975022 0.000000 6 N 2.557699 5.337619 8.666712 3.075691 4.859178 7 N 5.852156 4.488475 6.283809 2.841098 1.350211 8 N 7.008589 4.511766 5.880297 4.799386 2.183554 9 N 9.328421 12.824819 15.686763 9.475603 11.223587 10 C 3.786564 2.865861 5.650521 1.406457 2.456048 11 C 2.829567 3.119050 6.344928 2.384936 3.809210 12 C 3.543307 2.884014 6.361675 2.398260 1.445155 13 C 4.970114 2.361542 4.124113 2.411447 2.822511 14 C 3.954059 4.140517 6.358364 2.807431 4.993354 15 C 1.743236 4.157654 7.805798 2.977075 4.290845 16 C 5.210247 1.351953 3.580576 3.719872 3.282701 17 C 6.197041 3.606242 3.605027 2.741955 3.624344 18 C 2.533447 6.251923 9.921620 4.310576 5.665146 19 C 6.521048 2.334063 2.340048 4.850428 4.315322 20 C 7.351624 4.101257 2.350004 4.127309 4.583474 21 C 5.785889 3.399631 5.780856 4.212642 1.338844 22 C 1.710285 5.996626 10.106028 5.029068 5.791695 23 C 7.462406 3.583536 1.340257 4.976950 4.846856 24 C 3.971362 7.626330 11.066936 5.110504 6.666643 25 C 6.971954 4.997154 6.157559 4.057040 2.084010 26 C 4.692258 8.702102 12.365318 6.453697 7.744269 27 C 4.963193 8.061137 11.000583 4.867419 6.837369 28 C 6.063305 9.975270 13.459928 7.382178 8.796936 29 C 6.277349 9.419403 12.212187 6.038008 8.007096 30 C 6.748360 10.301835 13.394353 7.206999 8.918187 31 C 8.171126 11.690201 14.646894 8.435910 10.173216 32 H 2.788372 2.391904 6.061088 3.296030 4.032849 33 H 3.236646 3.872082 7.397211 2.524756 2.072514 34 H 3.184763 2.297559 6.429506 3.339603 2.055353 35 H 4.386930 4.974139 6.909979 2.510693 5.181551 36 H 4.820646 3.959639 5.425349 3.092923 5.111927 37 H 3.909455 4.667215 7.042208 3.831388 5.900315 38 H 5.131387 4.526915 6.302543 0.971617 2.522103 39 H 6.390549 4.478974 4.486515 2.329508 3.892089 40 H 6.939092 2.573554 2.603297 5.817702 4.983202 41 H 8.298962 5.180626 2.589107 4.749577 5.407960 42 H 5.648216 2.991228 5.848470 4.863947 2.123785 43 H 2.442464 6.800096 11.063085 6.058325 6.587001 44 H 7.925155 5.990412 6.566547 4.655566 3.121599 45 H 4.421187 8.664686 12.603355 6.928209 7.921630 46 H 4.892586 7.453034 10.082598 3.979352 6.236235 47 H 6.760155 10.823938 14.448683 8.405871 9.670259 48 H 7.097969 9.901926 12.328687 6.219840 8.365240 6 7 8 9 10 6 N 0.000000 7 N 5.204247 0.000000 8 N 7.028855 2.251474 0.000000 9 N 7.589673 10.928260 13.015642 0.000000 10 C 3.206311 2.955302 4.401960 10.344679 0.000000 11 C 2.479839 4.452474 5.824867 10.010362 1.553481 12 C 3.578672 2.420384 3.594064 10.433177 1.543458 13 C 4.636231 3.280938 4.147229 11.760784 1.526420 14 C 2.980764 5.377118 6.881304 10.012334 2.539416 15 C 1.295276 4.924651 6.456404 8.845459 2.526165 16 C 5.505435 4.074061 4.245690 12.877475 2.557936 17 C 5.434208 3.598193 4.517504 12.114002 2.540597 18 C 1.375815 6.065106 7.817164 6.845021 4.389916 19 C 6.826950 4.960161 4.705675 14.160288 3.846164 20 C 6.768996 4.565291 4.953380 13.457876 3.829750 21 C 6.083717 2.197316 1.321118 12.484983 3.520793 22 C 2.309369 6.452680 7.903001 7.752184 4.739268 23 C 7.345224 5.140301 5.021187 14.397706 4.310267 24 C 2.448551 6.839152 8.751596 5.378747 5.506120 25 C 6.509856 1.320299 1.352119 12.078680 4.057654 26 C 3.734602 7.966561 9.785673 4.820140 6.773439 27 C 2.820664 6.750680 8.845765 4.820469 5.595305 28 C 4.865378 8.866245 10.773867 3.501932 7.877979 29 C 4.202124 7.787334 9.924658 3.501710 6.886907 30 C 5.056140 8.789486 10.841455 2.586251 7.931260 31 C 6.448596 9.943027 12.020611 1.159574 9.251077 32 H 3.318618 4.916824 5.905591 10.905131 2.132806 33 H 3.018520 2.715309 4.196019 9.465849 2.150647 34 H 3.978306 3.295412 3.911179 11.034952 2.194117 35 H 2.728102 5.317585 7.084678 9.208041 2.809797 36 H 4.013433 5.452044 6.765690 10.960105 2.750839 37 H 3.219108 6.383889 7.831061 10.050984 3.485424 38 H 3.790420 2.022741 4.123667 9.717762 1.926987 39 H 5.191807 3.546971 4.890717 11.395398 2.708296 40 H 7.568831 5.763591 5.187842 15.011315 4.704377 41 H 7.498612 5.172443 5.592279 13.846227 4.699437 42 H 6.387242 3.221637 2.148650 13.042076 3.915850 43 H 3.348734 7.281981 8.627169 7.722345 5.747017 44 H 7.239862 2.096559 2.144286 12.326615 4.891220 45 H 4.094965 8.303516 9.956712 5.620073 7.044618 46 H 2.439097 6.067799 8.220629 5.636901 4.839975 47 H 5.828570 9.780572 11.619339 3.483845 8.844219 48 H 4.828670 7.987512 10.189970 3.483535 7.230784 11 12 13 14 15 11 C 0.000000 12 C 2.538276 0.000000 13 C 2.516121 2.524394 0.000000 14 C 1.526016 3.890852 3.054008 0.000000 15 C 1.500162 2.876506 3.848267 2.482254 0.000000 16 C 3.166279 3.065148 1.390058 3.838592 4.484043 17 C 3.538531 3.649035 1.392207 3.573179 4.871471 18 C 3.660008 4.401074 5.861166 4.259253 2.213813 19 C 4.436981 4.368962 2.443194 4.849791 5.816368 20 C 4.712587 4.803901 2.431752 4.633061 6.126363 21 C 4.793265 2.523243 3.432190 5.994419 5.377006 22 C 3.901931 4.473840 6.137237 4.769721 2.429266 23 C 5.049947 5.066275 2.783863 5.155738 6.497179 24 C 4.919920 5.544820 6.994128 5.289980 3.574091 25 C 5.581894 3.464060 3.998272 6.491639 6.157174 26 C 6.148155 6.642005 8.275865 6.582193 4.716049 27 C 5.193921 5.856751 7.018433 5.293082 4.109246 28 C 7.334850 7.787579 9.377965 7.640681 5.960127 29 C 6.552310 7.127278 8.284405 6.557503 5.490953 30 C 7.512505 8.004013 9.386096 7.633867 6.288032 31 C 8.884212 9.333582 10.683962 8.931740 7.696452 32 H 1.090410 2.802033 2.632182 2.152568 2.108892 33 H 2.846996 1.088497 3.443979 4.169453 2.625631 34 H 2.715795 1.085477 2.893246 4.193736 3.015363 35 H 2.153254 4.161432 3.517022 1.086995 2.720450 36 H 2.163791 4.222168 2.678621 1.088683 3.432373 37 H 2.157602 4.687470 3.994298 1.088449 2.727163 38 H 3.217883 2.428081 2.676730 3.756312 3.736717 39 H 3.718468 3.897175 2.125198 3.561222 4.885826 40 H 5.153878 5.039867 3.415772 5.640476 6.466074 41 H 5.587763 5.716839 3.414000 5.323779 6.974828 42 H 4.944723 2.859080 3.758418 6.230463 5.516980 43 H 4.933376 5.329912 7.130598 5.814582 3.485183 44 H 6.436078 4.443706 4.779872 7.212158 7.011220 45 H 6.334659 6.773255 8.533463 6.910951 4.843339 46 H 4.540148 5.301719 6.187162 4.506308 3.702327 47 H 8.272175 8.666228 10.353247 8.623797 6.853526 48 H 7.012331 7.592147 8.541510 6.864694 6.119756 16 17 18 19 20 16 C 0.000000 17 C 2.366274 0.000000 18 C 6.619035 6.743653 0.000000 19 C 1.380351 2.780327 7.973319 0.000000 20 C 2.749455 1.388173 8.081401 2.420981 0.000000 21 C 3.410947 4.182107 6.837011 4.138412 4.803952 22 C 6.631852 7.218653 1.368580 7.985831 8.492445 23 C 2.357773 2.379777 8.595397 1.383271 1.382083 24 C 7.888216 7.715408 1.466497 9.231527 9.083693 25 C 4.525842 4.135299 7.347750 5.119612 4.765890 26 C 9.090148 9.062558 2.502853 10.451077 10.430073 27 C 8.092439 7.500835 2.474474 9.379732 8.865006 28 C 10.282511 10.052039 3.768516 11.633367 11.429454 29 C 9.408332 8.663585 3.750610 10.677076 10.014750 30 C 10.429846 9.878053 4.258801 11.740742 11.245808 31 C 11.772754 11.092729 5.685458 13.067599 12.448309 32 H 2.762514 3.831070 4.305352 3.980808 4.797323 33 H 4.117830 4.453438 3.631476 5.440120 5.703983 34 H 2.948165 4.200712 4.651664 4.234451 5.202656 35 H 4.557484 3.782314 4.045260 5.572654 4.940352 36 H 3.380817 2.936854 5.318459 4.155764 3.786752 37 H 4.559819 4.568876 4.300742 5.513341 5.517288 38 H 3.949193 2.842183 4.895810 4.994588 4.150749 39 H 3.343331 1.079621 6.517607 3.859906 2.142434 40 H 2.146503 3.859162 8.638094 1.078886 3.402940 41 H 3.828933 2.159408 8.837479 3.391526 1.079593 42 H 3.353571 4.695462 7.066289 4.017767 5.210552 43 H 7.544207 8.250285 2.210310 8.889873 9.512502 44 H 5.393351 4.648210 8.085636 5.858484 5.160366 45 H 9.206132 9.448431 2.733131 10.574079 10.794112 46 H 7.339145 6.553533 2.660360 8.577773 7.901985 47 H 11.206788 11.074436 4.640878 12.568403 12.452195 48 H 9.751099 8.751545 4.615184 10.961401 10.064424 21 22 23 24 25 21 C 0.000000 22 C 6.794596 0.000000 23 C 4.761422 8.801132 0.000000 24 C 7.896998 2.531792 9.738287 0.000000 25 C 2.087192 7.657340 5.202125 8.123192 0.000000 26 C 8.912082 3.017738 11.033350 1.399114 9.211207 27 C 8.142944 3.764973 9.692627 1.398731 8.033531 28 C 9.995650 4.397477 12.129861 2.417564 10.092382 29 C 9.314019 4.943837 10.918858 2.418325 9.025782 30 C 10.182062 5.202124 12.082423 2.792497 10.011535 31 C 11.437431 6.605329 13.347376 4.219174 11.124996 32 H 4.767326 4.221242 4.829639 5.677526 5.908299 33 H 3.238241 3.781110 6.088279 4.662739 3.880067 34 H 2.642304 4.406646 5.187402 5.938131 4.126742 35 H 6.316204 4.846664 5.701287 4.826434 6.494257 36 H 5.972403 5.788614 4.296453 6.344347 6.424827 37 H 6.863797 4.692703 5.909486 5.329460 7.510084 38 H 3.744391 5.590552 5.040063 5.600091 3.221368 39 H 4.667903 7.183008 3.362953 7.319133 4.212917 40 H 4.590192 8.503090 2.156423 9.959865 5.817813 41 H 5.634969 9.354038 2.137044 9.740897 5.273588 42 H 1.077114 6.822626 4.896018 8.239070 3.143603 43 H 7.510569 1.076283 9.768501 2.937854 8.441203 44 H 3.128074 8.504518 5.727132 8.733177 1.077063 45 H 8.999965 2.719127 11.276579 2.156636 9.517275 46 H 7.567246 4.027404 8.792766 2.139492 7.355961 47 H 10.826246 5.055288 13.115519 3.397025 10.980679 48 H 9.688292 5.882220 11.070226 3.398094 9.187825 26 27 28 29 30 26 C 0.000000 27 C 2.409095 0.000000 28 C 1.381126 2.782172 0.000000 29 C 2.782993 1.382010 2.421670 0.000000 30 C 2.404923 2.404244 1.399017 1.397783 0.000000 31 C 3.708784 3.708928 2.447011 2.446681 1.426677 32 H 6.798920 6.118390 8.060082 7.492802 8.367517 33 H 5.702988 5.017575 6.813019 6.248764 7.052805 34 H 6.926390 6.457362 8.164224 7.769369 8.540769 35 H 6.178768 4.575787 7.104286 5.757547 6.927791 36 H 7.654312 6.269003 8.695237 7.498587 8.630898 37 H 6.517405 5.458550 7.590742 6.699242 7.673544 38 H 6.893384 5.306163 7.759675 6.384593 7.541389 39 H 8.694884 6.926996 9.576570 7.997729 9.270368 40 H 11.122675 10.213491 12.353344 11.538127 12.548129 41 H 11.112811 9.389149 12.037405 10.459177 11.743933 42 H 9.189206 8.638952 10.351624 9.865092 10.663639 43 H 2.908088 4.307775 4.241077 5.305478 5.281290 44 H 9.823990 8.504113 10.603852 9.388737 10.407372 45 H 1.080621 3.394007 2.125333 3.863552 3.378814 46 H 3.383140 1.079584 3.861669 2.140835 3.386958 47 H 2.140117 3.862378 1.080218 3.399824 2.152151 48 H 3.863337 2.141622 3.399978 1.080356 2.150882 31 32 33 34 35 31 C 0.000000 32 H 9.764245 0.000000 33 H 8.371117 3.318625 0.000000 34 H 9.910796 2.561179 1.772614 0.000000 35 H 8.163240 3.051395 4.246438 4.686719 0.000000 36 H 9.900105 2.502384 4.719998 4.512772 1.770725 37 H 8.970858 2.478119 4.894918 4.821612 1.768287 38 H 8.714321 4.021780 2.545182 3.482324 3.454638 39 H 10.416919 4.278814 4.487999 4.651798 3.448862 40 H 13.901421 4.516184 6.118423 4.701594 6.455625 41 H 12.881950 5.766364 6.551579 6.204082 5.486733 42 H 11.964971 4.685948 3.630210 2.540512 6.708261 43 H 6.614181 5.154576 4.596363 5.166523 5.904797 44 H 11.433607 6.842565 4.767268 5.174722 7.103009 45 H 4.570259 6.834456 5.858502 6.893870 6.665200 46 H 4.584525 5.546378 4.580514 6.000789 3.685668 47 H 2.667771 8.937528 7.673789 8.976836 8.131866 48 H 2.667351 8.015420 6.768680 8.332143 5.953038 36 37 38 39 40 36 H 0.000000 37 H 1.767678 0.000000 38 H 3.935562 4.792843 0.000000 39 H 3.062279 4.609423 2.380731 0.000000 40 H 4.977119 6.181370 5.966349 4.938713 0.000000 41 H 4.436847 6.201845 4.705441 2.493247 4.286163 42 H 6.206874 6.988936 4.556941 5.337517 4.234201 43 H 6.830282 5.665703 6.565648 8.234461 9.341338 44 H 7.102167 8.264602 3.738220 4.568631 6.585422 45 H 7.989914 6.770194 7.381715 9.192353 11.158639 46 H 5.410916 4.802488 4.451614 5.925588 9.461368 47 H 9.690544 8.521877 8.767145 10.624951 13.251753 48 H 7.718433 7.075224 6.510491 7.982163 11.878132 41 42 43 44 45 41 H 0.000000 42 H 6.127800 0.000000 43 H 10.392917 7.469121 0.000000 44 H 5.467769 4.156336 9.292066 0.000000 45 H 11.550235 9.157842 2.244040 10.207150 0.000000 46 H 8.379006 8.122398 4.776642 7.799188 4.282110 47 H 13.082078 11.137402 4.688566 11.499722 2.448235 48 H 10.402840 10.324337 6.323715 9.442833 4.943875 46 47 48 46 H 0.000000 47 H 4.941885 0.000000 48 H 2.473587 4.291381 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900897 0.0620266 0.0603177 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3737379070 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3339220179 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125083.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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 756. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3632 238. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 756. Iteration 1 A^-1*A deviation from orthogonality is 2.80D-15 for 3313 2777. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55927188 A.U. after 3 cycles NFock= 3 Conv=0.64D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000666 -0.000003274 -0.000002041 2 9 0.000000390 -0.000003311 -0.000000839 3 9 0.000000140 0.000000028 -0.000000507 4 8 -0.000000216 0.000001368 0.000000638 5 7 -0.000000543 -0.000001717 0.000002948 6 7 0.000000312 0.000000146 -0.000001470 7 7 -0.000000797 -0.000000283 0.000003975 8 7 -0.000000917 -0.000002181 0.000005070 9 7 -0.000000359 0.000004811 0.000000340 10 6 0.000000039 -0.000000307 0.000000011 11 6 0.000000402 -0.000000549 -0.000001851 12 6 -0.000000224 -0.000001729 0.000001344 13 6 -0.000000002 -0.000000211 -0.000000118 14 6 0.000000613 0.000000974 -0.000003114 15 6 0.000000443 -0.000001064 -0.000001675 16 6 0.000000205 -0.000001736 -0.000000539 17 6 -0.000000108 0.000001405 0.000000178 18 6 0.000000267 -0.000000672 -0.000001292 19 6 0.000000331 -0.000001682 -0.000000664 20 6 -0.000000116 0.000001507 0.000000022 21 6 -0.000000522 -0.000002923 0.000003691 22 6 0.000000520 -0.000002507 -0.000001619 23 6 0.000000032 -0.000000045 -0.000000433 24 6 0.000000196 0.000000499 -0.000000997 25 6 -0.000001166 -0.000000470 0.000005196 26 6 0.000000306 -0.000000195 -0.000001004 27 6 -0.000000012 0.000002337 -0.000000672 28 6 0.000000097 0.000000938 -0.000000800 29 6 -0.000000071 0.000003424 -0.000000148 30 6 -0.000000036 0.000002753 -0.000000331 31 6 -0.000000507 0.000003813 0.000000211 32 1 0.000000632 -0.000001802 -0.000002370 33 1 -0.000000249 -0.000001633 0.000001649 34 1 0.000000053 -0.000003174 0.000000759 35 1 0.000000413 0.000002206 -0.000002584 36 1 0.000000605 0.000001341 -0.000003175 37 1 0.000000903 0.000000727 -0.000004418 38 1 -0.000000498 0.000001432 0.000001905 39 1 -0.000000275 0.000002601 0.000000470 40 1 0.000000404 -0.000002901 -0.000001023 41 1 -0.000000244 0.000002772 0.000000232 42 1 -0.000000375 -0.000004169 0.000003054 43 1 0.000000595 -0.000003408 -0.000001699 44 1 -0.000001358 0.000000438 0.000006195 45 1 0.000000378 -0.000001609 -0.000001331 46 1 -0.000000097 0.000002836 -0.000000546 47 1 0.000000106 0.000000358 -0.000000715 48 1 -0.000000358 0.000004836 0.000000089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006195 RMS 0.000001820 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 0.000000033 Search for a local minimum. Step number 67 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 67 DE= -2.36D-11 DEPred=-3.68D-12 R= 6.42D+00 Trust test= 6.42D+00 RLast= 4.62D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00103 0.00231 0.00314 0.00388 0.00627 Eigenvalues --- 0.00827 0.00993 0.01274 0.01443 0.01610 Eigenvalues --- 0.01752 0.01872 0.01944 0.02121 0.02123 Eigenvalues --- 0.02180 0.02188 0.02201 0.02228 0.02233 Eigenvalues --- 0.02240 0.02243 0.02256 0.02274 0.02286 Eigenvalues --- 0.02304 0.02316 0.02320 0.02334 0.02502 Eigenvalues --- 0.02540 0.02588 0.03237 0.03349 0.04031 Eigenvalues --- 0.04791 0.05003 0.05184 0.05301 0.05616 Eigenvalues --- 0.05672 0.05748 0.06026 0.06471 0.06563 Eigenvalues --- 0.07617 0.08218 0.08542 0.09413 0.12569 Eigenvalues --- 0.14664 0.15384 0.15583 0.15978 0.15988 Eigenvalues --- 0.16000 0.16002 0.16003 0.16008 0.16010 Eigenvalues --- 0.16030 0.16053 0.16087 0.16518 0.17226 Eigenvalues --- 0.18080 0.19795 0.20496 0.21857 0.22163 Eigenvalues --- 0.22605 0.22847 0.23076 0.23938 0.24056 Eigenvalues --- 0.24350 0.24644 0.24750 0.24969 0.25078 Eigenvalues --- 0.25279 0.25855 0.26517 0.27169 0.27980 Eigenvalues --- 0.28714 0.29504 0.30021 0.30503 0.32114 Eigenvalues --- 0.33207 0.33723 0.34158 0.34662 0.34958 Eigenvalues --- 0.35010 0.35067 0.35354 0.35476 0.35867 Eigenvalues --- 0.35934 0.35949 0.35989 0.36028 0.36059 Eigenvalues --- 0.36145 0.36310 0.36457 0.36508 0.36904 Eigenvalues --- 0.37628 0.41679 0.42257 0.42589 0.42992 Eigenvalues --- 0.43543 0.44977 0.45416 0.46433 0.46744 Eigenvalues --- 0.47053 0.47401 0.47935 0.48222 0.48360 Eigenvalues --- 0.48558 0.49685 0.50142 0.51961 0.52539 Eigenvalues --- 0.53586 0.53860 0.55982 0.57508 0.61872 Eigenvalues --- 0.65631 0.66644 1.28738 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-1.93745307D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.02931997D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004946 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29424 -0.00000 0.00000 -0.00000 -0.00000 3.29424 R2 3.23197 -0.00000 0.00000 -0.00000 -0.00000 3.23197 R3 2.55482 -0.00000 0.00000 0.00000 0.00000 2.55482 R4 2.53272 -0.00000 0.00000 0.00000 0.00000 2.53272 R5 2.65782 -0.00000 0.00000 -0.00000 -0.00000 2.65782 R6 1.83609 -0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55153 -0.00000 0.00000 -0.00000 -0.00000 2.55153 R8 2.73095 -0.00000 0.00000 0.00000 0.00000 2.73095 R9 2.53005 -0.00000 0.00000 -0.00000 -0.00000 2.53005 R10 2.44772 0.00000 0.00000 -0.00000 -0.00000 2.44772 R11 2.59991 0.00000 0.00000 0.00000 0.00000 2.59991 R12 2.49500 0.00000 0.00000 0.00000 0.00000 2.49500 R13 2.49655 0.00000 0.00000 -0.00000 -0.00000 2.49655 R14 2.55513 -0.00000 0.00000 0.00000 0.00000 2.55513 R15 2.19128 0.00000 0.00000 -0.00000 -0.00000 2.19128 R16 2.93565 -0.00000 0.00000 -0.00000 -0.00000 2.93565 R17 2.91671 0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88452 0.00000 0.00000 -0.00000 -0.00000 2.88452 R19 2.88375 0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83490 0.00000 0.00000 -0.00000 -0.00000 2.83490 R21 2.06058 0.00000 0.00000 0.00000 0.00000 2.06058 R22 2.05696 -0.00000 0.00000 0.00000 0.00000 2.05696 R23 2.05125 -0.00000 0.00000 0.00000 0.00000 2.05125 R24 2.62683 -0.00000 0.00000 -0.00000 -0.00000 2.62683 R25 2.63089 -0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.05731 -0.00000 0.00000 0.00000 0.00000 2.05731 R28 2.05687 -0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 -0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62327 0.00000 0.00000 0.00000 0.00000 2.62327 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58624 0.00000 0.00000 0.00000 0.00000 2.58624 R33 2.77128 0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61400 0.00000 0.00000 -0.00000 -0.00000 2.61400 R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 -0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 -0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R41 2.64322 0.00000 0.00000 -0.00000 -0.00000 2.64322 R42 2.03536 0.00000 0.00000 0.00000 0.00000 2.03536 R43 2.60995 -0.00000 0.00000 -0.00000 -0.00000 2.60995 R44 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R45 2.61162 -0.00000 0.00000 0.00000 0.00000 2.61162 R46 2.04012 0.00000 0.00000 -0.00000 -0.00000 2.04012 R47 2.64376 -0.00000 0.00000 -0.00000 -0.00000 2.64376 R48 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64143 -0.00000 0.00000 -0.00000 -0.00000 2.64143 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69603 -0.00000 0.00000 -0.00000 -0.00000 2.69603 A1 1.56030 0.00000 0.00000 -0.00000 -0.00000 1.56030 A2 1.86446 0.00000 0.00000 0.00000 0.00000 1.86446 A3 2.09305 0.00000 0.00000 -0.00000 -0.00000 2.09305 A4 1.91283 0.00000 0.00000 0.00000 0.00000 1.91283 A5 2.26839 -0.00000 0.00000 0.00000 0.00000 2.26839 A6 1.95332 -0.00000 0.00000 -0.00000 -0.00000 1.95332 A7 1.79044 -0.00000 0.00000 0.00000 0.00000 1.79044 A8 1.79170 0.00000 0.00000 0.00000 0.00000 1.79170 A9 1.87202 -0.00000 0.00000 -0.00000 -0.00000 1.87202 A10 1.89700 0.00000 0.00000 -0.00000 -0.00000 1.89700 A11 1.92941 -0.00000 0.00000 0.00000 0.00000 1.92941 A12 1.92145 -0.00000 0.00000 0.00000 0.00000 1.92145 A13 1.91215 0.00000 0.00000 0.00000 0.00000 1.91215 A14 1.93090 0.00000 0.00000 -0.00000 -0.00000 1.93090 A15 1.93901 0.00000 0.00000 0.00000 0.00000 1.93901 A16 1.94823 -0.00000 0.00000 -0.00000 -0.00000 1.94823 A17 1.85396 0.00000 0.00000 -0.00000 -0.00000 1.85396 A18 1.92368 0.00000 0.00000 0.00000 0.00000 1.92368 A19 1.91271 -0.00000 0.00000 0.00000 0.00000 1.91271 A20 1.88398 0.00000 0.00000 -0.00000 -0.00000 1.88398 A21 1.92838 0.00000 0.00000 0.00000 0.00000 1.92838 A22 1.90165 -0.00000 0.00000 -0.00000 -0.00000 1.90165 A23 1.88102 -0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89118 -0.00000 0.00000 -0.00000 -0.00000 1.89118 A25 1.95426 -0.00000 0.00000 0.00000 0.00000 1.95426 A26 1.90677 0.00000 0.00000 -0.00000 -0.00000 1.90677 A27 2.13823 0.00000 0.00000 -0.00000 -0.00000 2.13823 A28 2.11114 -0.00000 0.00000 0.00000 0.00000 2.11114 A29 2.03381 -0.00000 0.00000 0.00000 0.00000 2.03381 A30 1.91715 -0.00000 0.00000 0.00000 0.00000 1.91715 A31 1.93000 -0.00000 0.00000 -0.00000 -0.00000 1.93000 A32 1.92166 0.00000 0.00000 0.00000 0.00000 1.92166 A33 1.90157 0.00000 0.00000 -0.00000 -0.00000 1.90157 A34 1.89802 0.00000 0.00000 -0.00000 -0.00000 1.89802 A35 1.89490 0.00000 0.00000 0.00000 0.00000 1.89490 A36 1.98687 0.00000 0.00000 0.00000 0.00000 1.98687 A37 2.11705 -0.00000 0.00000 -0.00000 -0.00000 2.11705 A38 2.17925 0.00000 0.00000 0.00000 0.00000 2.17925 A39 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 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0.00000 0.00000 -0.00000 -0.00000 2.09302 A78 2.08988 0.00000 0.00000 0.00000 0.00000 2.08988 A79 2.10073 -0.00000 0.00000 -0.00000 -0.00000 2.10073 A80 2.09257 0.00000 0.00000 0.00000 0.00000 2.09257 A81 2.09378 0.00000 0.00000 -0.00000 -0.00000 2.09378 A82 2.09418 -0.00000 0.00000 0.00000 0.00000 2.09418 A83 2.09522 -0.00000 0.00000 0.00000 0.00000 2.09522 A84 3.14185 0.00000 0.00000 -0.00000 -0.00000 3.14185 A85 3.14202 0.00000 0.00000 0.00000 0.00000 3.14202 D1 0.00567 0.00000 0.00000 0.00000 0.00000 0.00567 D2 -3.13056 0.00000 0.00000 0.00000 0.00000 -3.13055 D3 -0.00498 -0.00000 0.00000 0.00000 0.00000 -0.00498 D4 3.13799 -0.00000 0.00000 0.00001 0.00001 3.13799 D5 -2.88983 0.00000 0.00000 0.00000 0.00000 -2.88983 D6 -0.81287 -0.00000 0.00000 0.00000 0.00000 -0.81286 D7 1.30954 -0.00000 0.00000 0.00000 0.00000 1.30954 D8 3.02678 0.00000 0.00000 0.00000 0.00000 3.02678 D9 0.01445 -0.00000 0.00000 0.00000 0.00000 0.01445 D10 -1.01135 0.00000 0.00000 0.00000 0.00000 -1.01135 D11 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0.00000 -0.00000 -0.00000 3.13888 D30 -0.92556 0.00000 0.00000 0.00000 0.00000 -0.92556 D31 1.22931 0.00000 0.00000 0.00000 0.00000 1.22931 D32 -3.00449 -0.00000 0.00000 0.00000 0.00000 -3.00449 D33 -2.98671 0.00000 0.00000 0.00000 0.00000 -2.98671 D34 -0.83184 0.00000 0.00000 0.00000 0.00000 -0.83183 D35 1.21754 0.00000 0.00000 0.00000 0.00000 1.21754 D36 1.16930 0.00000 0.00000 0.00000 0.00000 1.16930 D37 -2.95901 0.00000 0.00000 0.00000 0.00000 -2.95901 D38 -0.90963 -0.00000 0.00000 0.00000 0.00000 -0.90963 D39 1.28794 0.00000 0.00000 0.00000 0.00000 1.28794 D40 -0.79422 0.00000 0.00000 0.00000 0.00000 -0.79422 D41 -2.89837 0.00000 0.00000 0.00000 0.00000 -2.89837 D42 -2.94956 -0.00000 0.00000 -0.00000 -0.00000 -2.94956 D43 1.25147 -0.00000 0.00000 0.00000 0.00000 1.25147 D44 -0.85269 0.00000 0.00000 0.00000 0.00000 -0.85269 D45 -0.83356 0.00000 0.00000 0.00000 0.00000 -0.83356 D46 -2.91571 0.00000 0.00000 0.00000 0.00000 -2.91571 D47 1.26332 0.00000 0.00000 0.00000 0.00000 1.26332 D48 -3.04011 0.00000 0.00000 -0.00000 -0.00000 -3.04011 D49 0.10113 0.00000 0.00000 -0.00000 -0.00000 0.10113 D50 1.18366 -0.00000 0.00000 -0.00000 -0.00000 1.18366 D51 -1.95829 -0.00000 0.00000 -0.00000 -0.00000 -1.95829 D52 -0.93784 0.00000 0.00000 -0.00000 -0.00000 -0.93784 D53 2.20340 0.00000 0.00000 -0.00000 -0.00000 2.20339 D54 1.12641 -0.00000 0.00000 0.00000 0.00000 1.12641 D55 -0.97300 -0.00000 0.00000 0.00000 0.00000 -0.97300 D56 -3.06702 -0.00000 0.00000 0.00000 0.00000 -3.06702 D57 -1.04245 0.00000 0.00000 -0.00000 -0.00000 -1.04245 D58 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D59 1.04730 0.00000 0.00000 0.00000 0.00000 1.04730 D60 -3.11341 0.00000 0.00000 0.00000 0.00000 -3.11341 D61 1.07036 0.00000 0.00000 0.00000 0.00000 1.07037 D62 -1.02366 0.00000 0.00000 0.00000 0.00000 -1.02366 D63 1.84469 -0.00000 0.00000 -0.00001 -0.00001 1.84468 D64 -1.29093 -0.00000 0.00000 -0.00001 -0.00001 -1.29093 D65 -2.27496 -0.00000 0.00000 -0.00001 -0.00001 -2.27497 D66 0.87261 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0.00000 -0.00000 -0.00000 -0.00562 D85 0.00360 0.00000 0.00000 -0.00000 -0.00000 0.00360 D86 -3.13951 0.00000 0.00000 -0.00001 -0.00001 -3.13952 D87 -3.13985 -0.00000 0.00000 0.00000 0.00000 -3.13984 D88 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D89 -3.07089 -0.00000 0.00000 -0.00008 -0.00008 -3.07096 D90 0.07041 -0.00000 0.00000 -0.00008 -0.00008 0.07033 D91 0.07263 -0.00000 0.00000 -0.00008 -0.00008 0.07255 D92 -3.06926 -0.00000 0.00000 -0.00008 -0.00008 -3.06935 D93 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D94 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D95 -0.00256 -0.00000 0.00000 -0.00000 -0.00000 -0.00256 D96 3.13805 -0.00000 0.00000 -0.00000 -0.00000 3.13805 D97 3.13969 -0.00000 0.00000 0.00000 0.00000 3.13969 D98 -0.00092 -0.00000 0.00000 0.00000 0.00000 -0.00092 D99 -0.00202 -0.00000 0.00000 0.00000 0.00000 -0.00202 D100 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D101 -3.13963 0.00000 0.00000 -0.00000 -0.00000 -3.13963 D102 0.00729 -0.00000 0.00000 -0.00001 -0.00001 0.00728 D103 0.00227 0.00000 0.00000 -0.00000 -0.00000 0.00226 D104 -3.13401 -0.00000 0.00000 -0.00001 -0.00001 -3.13402 D105 3.14046 -0.00000 0.00000 0.00000 0.00000 3.14047 D106 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 D107 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D108 -3.14141 -0.00000 0.00000 0.00000 0.00000 -3.14141 D109 -0.00169 -0.00000 0.00000 0.00000 0.00000 -0.00169 D110 -3.14041 -0.00000 0.00000 -0.00000 -0.00000 -3.14041 D111 3.13466 0.00000 0.00000 0.00001 0.00001 3.13467 D112 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00406 D113 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D114 -3.14099 -0.00000 0.00000 -0.00000 -0.00000 -3.14099 D115 3.13998 -0.00000 0.00000 -0.00000 -0.00000 3.13998 D116 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D118 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13897 0.00000 0.00000 0.00000 0.00000 3.13898 D120 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D121 0.00059 0.00000 0.00000 -0.00000 -0.00000 0.00059 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000325 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-1.605468D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746890 -1.564136 2.599586 2 9 0 -3.557585 -0.955828 1.729731 3 9 0 -6.923201 -0.957220 -1.512976 4 8 0 -0.782845 0.323492 -1.210055 5 7 0 -2.190904 1.985909 0.815900 6 7 0 1.565312 -1.041175 0.233467 7 7 0 -1.983122 2.729348 -0.291889 8 7 0 -3.806830 3.454470 0.811480 9 7 0 8.667550 0.760198 -1.745531 10 6 0 -1.504057 -0.181386 -0.113208 11 6 0 -0.862953 -1.542768 0.272702 12 6 0 -1.381218 0.814024 1.059962 13 6 0 -2.968627 -0.393986 -0.487101 14 6 0 -0.774572 -2.470487 -0.935706 15 6 0 0.493556 -1.360727 0.886893 16 6 0 -3.929621 -0.773404 0.442840 17 6 0 -3.407222 -0.212883 -1.795947 18 6 0 2.658497 -0.932430 1.061711 19 6 0 -5.260532 -0.969398 0.133599 20 6 0 -4.733935 -0.399026 -2.159548 21 6 0 -3.286713 2.421427 1.449958 22 6 0 2.399185 -1.179557 2.382582 23 6 0 -5.637093 -0.774497 -1.183084 24 6 0 3.955958 -0.572925 0.480364 25 6 0 -2.977232 3.597040 -0.246664 26 6 0 5.120925 -0.527714 1.253882 27 6 0 4.037559 -0.266628 -0.881976 28 6 0 6.333080 -0.184516 0.687838 29 6 0 5.245008 0.077187 -1.459740 30 6 0 6.401474 0.120413 -0.675829 31 6 0 7.651565 0.473536 -1.265729 32 1 0 -1.516164 -1.984551 1.025787 33 1 0 -0.338948 1.115946 1.145653 34 1 0 -1.705542 0.376897 1.999107 35 1 0 -0.101742 -2.047455 -1.677260 36 1 0 -1.756313 -2.606959 -1.386030 37 1 0 -0.393778 -3.444125 -0.632815 38 1 0 -1.027188 1.259524 -1.300496 39 1 0 -2.679524 0.075310 -2.539575 40 1 0 -5.971720 -1.259401 0.891296 41 1 0 -5.066870 -0.257662 -3.176745 42 1 0 -3.654079 1.967700 2.355137 43 1 0 3.073906 -1.158358 3.220846 44 1 0 -3.099296 4.356420 -1.000659 45 1 0 5.085741 -0.766812 2.307132 46 1 0 3.138036 -0.301640 -1.477908 47 1 0 7.227672 -0.153246 1.292485 48 1 0 5.299110 0.312871 -2.512686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433418 0.000000 3 F 8.724208 4.673598 0.000000 4 O 4.518473 4.240069 6.279806 0.000000 5 N 4.941153 3.369974 6.039894 2.975022 0.000000 6 N 2.557699 5.337617 8.666716 3.075698 4.859180 7 N 5.852145 4.488474 6.283806 2.841098 1.350211 8 N 7.008573 4.511766 5.880295 4.799386 2.183554 9 N 9.328421 12.824825 15.686782 9.475622 11.223606 10 C 3.786557 2.865861 5.650521 1.406457 2.456048 11 C 2.829565 3.119050 6.344929 2.384935 3.809210 12 C 3.543294 2.884015 6.361674 2.398260 1.445155 13 C 4.970106 2.361542 4.124113 2.411447 2.822511 14 C 3.954063 4.140520 6.358369 2.807429 4.993354 15 C 1.743236 4.157651 7.805798 2.977077 4.290844 16 C 5.210237 1.351953 3.580576 3.719872 3.282700 17 C 6.197035 3.606241 3.605027 2.741956 3.624343 18 C 2.533447 6.251918 9.921621 4.310580 5.665140 19 C 6.521037 2.334063 2.340048 4.850428 4.315321 20 C 7.351618 4.101257 2.350004 4.127310 4.583472 21 C 5.785872 3.399632 5.780855 4.212643 1.338844 22 C 1.710285 5.996614 10.106023 5.029067 5.791682 23 C 7.462397 3.583536 1.340257 4.976950 4.846855 24 C 3.971363 7.626327 11.066942 5.110513 6.666643 25 C 6.971941 4.997154 6.157557 4.057040 2.084010 26 C 4.692257 8.702083 12.365312 6.453684 7.744222 27 C 4.963195 8.061155 11.000606 4.867461 6.837430 28 C 6.063304 9.975255 13.459927 7.382172 8.796900 29 C 6.277351 9.419421 12.212213 6.038048 8.007156 30 C 6.748361 10.301838 13.394367 7.207016 8.918199 31 C 8.171127 11.690205 14.646911 8.435928 10.173232 32 H 2.788370 2.391904 6.061087 3.296030 4.032850 33 H 3.236635 3.872082 7.397210 2.524755 2.072514 34 H 3.184746 2.297560 6.429507 3.339602 2.055353 35 H 4.386933 4.974142 6.909986 2.510691 5.181551 36 H 4.820648 3.959644 5.425355 3.092920 5.111928 37 H 3.909463 4.667218 7.042212 3.831387 5.900315 38 H 5.131380 4.526916 6.302545 0.971617 2.522103 39 H 6.390546 4.478974 4.486515 2.329508 3.892088 40 H 6.939081 2.573554 2.603297 5.817702 4.983202 41 H 8.298957 5.180626 2.589107 4.749577 5.407958 42 H 5.648198 2.991230 5.848471 4.863948 2.123785 43 H 2.442463 6.800082 11.063077 6.058325 6.586988 44 H 7.925143 5.990412 6.566544 4.655566 3.121599 45 H 4.421185 8.664652 12.603339 6.928179 7.921540 46 H 4.892590 7.453070 10.082634 3.979428 6.236348 47 H 6.760153 10.823913 14.448675 8.405853 9.670196 48 H 7.097971 9.901956 12.328724 6.219898 8.365336 6 7 8 9 10 6 N 0.000000 7 N 5.204251 0.000000 8 N 7.028857 2.251474 0.000000 9 N 7.589676 10.928287 13.015666 0.000000 10 C 3.206314 2.955301 4.401961 10.344693 0.000000 11 C 2.479840 4.452473 5.824867 10.010366 1.553481 12 C 3.578672 2.420384 3.594064 10.433189 1.543458 13 C 4.636235 3.280936 4.147229 11.760799 1.526420 14 C 2.980764 5.377116 6.881305 10.012334 2.539416 15 C 1.295276 4.924650 6.456402 8.845460 2.526165 16 C 5.505436 4.074059 4.245691 12.877486 2.557936 17 C 5.434214 3.598190 4.517504 12.114023 2.540597 18 C 1.375815 6.065103 7.817158 6.845022 4.389916 19 C 6.826952 4.960159 4.705675 14.160301 3.846164 20 C 6.769002 4.565287 4.953379 13.457898 3.829750 21 C 6.083717 2.197316 1.321118 12.485001 3.520794 22 C 2.309369 6.452670 7.902986 7.752185 4.739263 23 C 7.345228 5.140298 5.021186 14.397724 4.310267 24 C 2.448552 6.839157 8.751596 5.378748 5.506124 25 C 6.509860 1.320299 1.352119 12.078710 4.057654 26 C 3.734605 7.966514 9.785618 4.820140 6.773424 27 C 2.820664 6.750754 8.845835 4.820469 5.595336 28 C 4.865381 8.866211 10.773824 3.501932 7.877970 29 C 4.202124 7.787407 9.924729 3.501711 6.886936 30 C 5.056142 8.789505 10.841471 2.586251 7.931270 31 C 6.448598 9.943051 12.020632 1.159574 9.251089 32 H 3.318618 4.916824 5.905592 10.905132 2.132806 33 H 3.018520 2.715308 4.196018 9.465860 2.150647 34 H 3.978304 3.295412 3.911180 11.034958 2.194118 35 H 2.728102 5.317583 7.084679 9.208043 2.809797 36 H 4.013433 5.452042 6.765692 10.960106 2.750839 37 H 3.219106 6.383888 7.831062 10.050977 3.485424 38 H 3.790425 2.022741 4.123668 9.717785 1.926987 39 H 5.191814 3.546968 4.890716 11.395423 2.708296 40 H 7.568832 5.763589 5.187842 15.011325 4.704376 41 H 7.498619 5.172439 5.592277 13.846253 4.699437 42 H 6.387241 3.221637 2.148650 13.042089 3.915851 43 H 3.348734 7.281971 8.627152 7.722346 5.747012 44 H 7.239867 2.096559 2.144286 12.326651 4.891221 45 H 4.094970 8.303425 9.956606 5.620072 7.044587 46 H 2.439094 6.067932 8.220756 5.636901 4.840031 47 H 5.828573 9.780507 11.619261 3.483844 8.844200 48 H 4.828669 7.987628 10.190086 3.483536 7.230827 11 12 13 14 15 11 C 0.000000 12 C 2.538276 0.000000 13 C 2.516121 2.524393 0.000000 14 C 1.526016 3.890851 3.054010 0.000000 15 C 1.500162 2.876503 3.848267 2.482254 0.000000 16 C 3.166279 3.065147 1.390058 3.838596 4.484042 17 C 3.538532 3.649034 1.392207 3.573182 4.871472 18 C 3.660008 4.401068 5.861166 4.259256 2.213814 19 C 4.436982 4.368962 2.443194 4.849796 5.816367 20 C 4.712588 4.803900 2.431752 4.633065 6.126364 21 C 4.793265 2.523243 3.432190 5.994420 5.377004 22 C 3.901930 4.473828 6.137231 4.769725 2.429265 23 C 5.049948 5.066274 2.783863 5.155743 6.497179 24 C 4.919921 5.544818 6.994132 5.289982 3.574091 25 C 5.581894 3.464060 3.998271 6.491639 6.157173 26 C 6.148158 6.641967 8.275854 6.582215 4.716051 27 C 5.193923 5.856797 7.018460 5.293060 4.109247 28 C 7.334854 7.787551 9.377959 7.640699 5.960129 29 C 6.552313 7.127320 8.284433 6.557484 5.490954 30 C 7.512508 8.004021 9.386107 7.633868 6.288034 31 C 8.884215 9.333592 10.683975 8.931740 7.696454 32 H 1.090410 2.802035 2.632181 2.152568 2.108891 33 H 2.846996 1.088497 3.443979 4.169452 2.625630 34 H 2.715795 1.085477 2.893246 4.193737 3.015359 35 H 2.153254 4.161431 3.517025 1.086995 2.720451 36 H 2.163790 4.222168 2.678624 1.088684 3.432373 37 H 2.157602 4.687470 3.994300 1.088449 2.727164 38 H 3.217883 2.428080 2.676731 3.756311 3.736717 39 H 3.718469 3.897174 2.125198 3.561224 4.885829 40 H 5.153878 5.039867 3.415772 5.640480 6.466072 41 H 5.587764 5.716838 3.414000 5.323784 6.974830 42 H 4.944724 2.859080 3.758420 6.230466 5.516977 43 H 4.933374 5.329900 7.130592 5.814585 3.485182 44 H 6.436078 4.443706 4.779871 7.212158 7.011220 45 H 6.334664 6.773184 8.533438 6.910989 4.843343 46 H 4.540149 5.301806 6.187209 4.506260 3.702327 47 H 8.272179 8.666179 10.353231 8.623825 6.853527 48 H 7.012332 7.592216 8.541551 6.864660 6.119756 16 17 18 19 20 16 C 0.000000 17 C 2.366274 0.000000 18 C 6.619033 6.743656 0.000000 19 C 1.380351 2.780327 7.973317 0.000000 20 C 2.749455 1.388173 8.081404 2.420981 0.000000 21 C 3.410947 4.182106 6.837004 4.138412 4.803951 22 C 6.631844 7.218651 1.368581 7.985823 8.492442 23 C 2.357773 2.379777 8.595398 1.383271 1.382083 24 C 7.888217 7.715416 1.466497 9.231529 9.083701 25 C 4.525842 4.135297 7.347747 5.119611 4.765887 26 C 9.090134 9.062553 2.502854 10.451066 10.430069 27 C 8.092461 7.500866 2.474474 9.379753 8.865034 28 C 10.282502 10.052038 3.768516 11.633360 11.429455 29 C 9.408355 8.663617 3.750611 10.677099 10.014780 30 C 10.429854 9.878069 4.258802 11.740751 11.245825 31 C 11.772763 11.092748 5.685459 13.067610 12.448329 32 H 2.762513 3.831069 4.305351 3.980807 4.797322 33 H 4.117830 4.453437 3.631469 5.440120 5.703981 34 H 2.948166 4.200713 4.651654 4.234452 5.202656 35 H 4.557488 3.782319 4.045264 5.572660 4.940358 36 H 3.380822 2.936857 5.318462 4.155770 3.786757 37 H 4.559822 4.568878 4.300746 5.513344 5.517292 38 H 3.949195 2.842185 4.895811 4.994589 4.150751 39 H 3.343331 1.079621 6.517612 3.859906 2.142434 40 H 2.146503 3.859162 8.638090 1.078886 3.402940 41 H 3.828933 2.159408 8.837484 3.391526 1.079593 42 H 3.353572 4.695463 7.066280 4.017768 5.210552 43 H 7.544197 8.250282 2.210310 8.889863 9.512497 44 H 5.393350 4.648208 8.085634 5.858483 5.160363 45 H 9.206105 9.448413 2.733133 10.574055 10.794097 46 H 7.339184 6.553581 2.660361 8.577809 7.902028 47 H 11.206770 11.074427 4.640878 12.568388 12.452188 48 H 9.751133 8.751590 4.615184 10.961436 10.064467 21 22 23 24 25 21 C 0.000000 22 C 6.794580 0.000000 23 C 4.761421 8.801126 0.000000 24 C 7.896996 2.531793 9.738292 0.000000 25 C 2.087192 7.657328 5.202123 8.123196 0.000000 26 C 8.912029 3.017736 11.033343 1.399114 9.211155 27 C 8.143005 3.764976 9.692651 1.398731 8.033607 28 C 9.995609 4.397475 12.129859 2.417564 10.092342 29 C 9.314079 4.943839 10.918884 2.418326 9.025860 30 C 10.182073 5.202125 12.082436 2.792498 10.011555 31 C 11.437446 6.605330 13.347391 4.219175 11.125022 32 H 4.767327 4.221240 4.829638 5.677526 5.908300 33 H 3.238241 3.781098 6.088279 4.662737 3.880066 34 H 2.642304 4.406630 5.187402 5.938125 4.126743 35 H 6.316205 4.846668 5.701294 4.826438 6.494257 36 H 5.972405 5.788617 4.296459 6.344349 6.424827 37 H 6.863798 4.692710 5.909490 5.329461 7.510084 38 H 3.744392 5.590547 5.040065 5.600097 3.221369 39 H 4.667903 7.183008 3.362953 7.319144 4.212915 40 H 4.590192 8.503080 2.156423 9.959865 5.817812 41 H 5.634968 9.354036 2.137044 9.740907 5.273584 42 H 1.077114 6.822608 4.896018 8.239066 3.143603 43 H 7.510552 1.076283 9.768493 2.937854 8.441191 44 H 3.128074 8.504508 5.727129 8.733183 1.077064 45 H 8.999867 2.719123 11.276561 2.156636 9.517174 46 H 7.567358 4.027409 8.792804 2.139492 7.356098 47 H 10.826174 5.055285 13.115509 3.397026 10.980606 48 H 9.688391 5.882223 11.070264 3.398094 9.187952 26 27 28 29 30 26 C 0.000000 27 C 2.409095 0.000000 28 C 1.381126 2.782171 0.000000 29 C 2.782992 1.382011 2.421669 0.000000 30 C 2.404923 2.404244 1.399017 1.397783 0.000000 31 C 3.708784 3.708928 2.447011 2.446681 1.426677 32 H 6.798923 6.118387 8.060085 7.492801 8.367518 33 H 5.702942 5.017629 6.812984 6.248812 7.052812 34 H 6.926351 6.457397 8.164194 7.769401 8.540771 35 H 6.178790 4.575765 7.104306 5.757530 6.927794 36 H 7.654332 6.268985 8.695254 7.498571 8.630900 37 H 6.517440 5.458508 7.590770 6.699205 7.673541 38 H 6.893357 5.306219 7.759657 6.384648 7.541406 39 H 8.694881 6.927031 9.576572 7.997766 9.270388 40 H 11.122662 10.213509 12.353335 11.538147 12.548135 41 H 11.112811 9.389179 12.037409 10.459210 11.743953 42 H 9.189153 8.639005 10.351582 9.865144 10.663646 43 H 2.908083 4.307779 4.241074 5.305482 5.281291 44 H 9.823937 8.504196 10.603812 9.388823 10.407396 45 H 1.080621 3.394007 2.125332 3.863551 3.378813 46 H 3.383140 1.079584 3.861668 2.140834 3.386958 47 H 2.140117 3.862377 1.080218 3.399823 2.152151 48 H 3.863336 2.141622 3.399977 1.080356 2.150881 31 32 33 34 35 31 C 0.000000 32 H 9.764246 0.000000 33 H 8.371126 3.318627 0.000000 34 H 9.910800 2.561181 1.772614 0.000000 35 H 8.163242 3.051395 4.246434 4.686718 0.000000 36 H 9.900106 2.502384 4.719996 4.512774 1.770725 37 H 8.970852 2.478119 4.894916 4.821613 1.768287 38 H 8.714341 4.021780 2.545178 3.482324 3.454636 39 H 10.416941 4.278813 4.487997 4.651799 3.448867 40 H 13.901429 4.516183 6.118423 4.701595 6.455630 41 H 12.881973 5.766362 6.551578 6.204082 5.486740 42 H 11.964981 4.685950 3.630210 2.540513 6.708262 43 H 6.614182 5.154573 4.596353 5.166506 5.904801 44 H 11.433637 6.842565 4.767268 5.174722 7.103009 45 H 4.570258 6.834463 5.858418 6.893799 6.665238 46 H 4.584524 5.546374 4.580616 6.000858 3.685616 47 H 2.667771 8.937532 7.673731 8.976786 8.131895 48 H 2.667351 8.015416 6.768756 8.332198 5.953005 36 37 38 39 40 36 H 0.000000 37 H 1.767678 0.000000 38 H 3.935560 4.792841 0.000000 39 H 3.062279 4.609425 2.380734 0.000000 40 H 4.977126 6.181374 5.966350 4.938713 0.000000 41 H 4.436851 6.201849 4.705443 2.493247 4.286163 42 H 6.206879 6.988939 4.556942 5.337518 4.234202 43 H 6.830284 5.665709 6.565643 8.234461 9.341326 44 H 7.102166 8.264602 3.738221 4.568629 6.585421 45 H 7.989949 6.770259 7.381661 9.192338 11.158614 46 H 5.410877 4.802406 4.451719 5.925642 9.461400 47 H 9.690570 8.521922 8.767108 10.624945 13.251736 48 H 7.718404 7.075161 6.510576 7.982215 11.878162 41 42 43 44 45 41 H 0.000000 42 H 6.127800 0.000000 43 H 10.392914 7.469101 0.000000 44 H 5.467765 4.156336 9.292056 0.000000 45 H 11.550223 9.157745 2.244027 10.207047 0.000000 46 H 8.379049 8.122497 4.776649 7.799333 4.282110 47 H 13.082075 11.137331 4.688561 11.499646 2.448233 48 H 10.402885 10.324424 6.323720 9.442972 4.943874 46 47 48 46 H 0.000000 47 H 4.941885 0.000000 48 H 2.473586 4.291380 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900905 0.0620265 0.0603177 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3735732229 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3337573330 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125083.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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1642. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3632 238. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1642. Iteration 1 A^-1*A deviation from orthogonality is 2.74D-15 for 3326 2775. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55927188 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 0.000000650 -0.000003313 -0.000002027 2 9 0.000000409 -0.000003339 -0.000000856 3 9 0.000000188 0.000000029 -0.000000485 4 8 -0.000000149 0.000001348 0.000000604 5 7 -0.000000470 -0.000001848 0.000002737 6 7 0.000000343 0.000000058 -0.000001474 7 7 -0.000000741 -0.000000187 0.000004065 8 7 -0.000001007 -0.000002153 0.000004971 9 7 -0.000000368 0.000004826 0.000000309 10 6 0.000000085 -0.000000156 -0.000000008 11 6 0.000000440 -0.000000694 -0.000001817 12 6 -0.000000224 -0.000001649 0.000001372 13 6 0.000000017 -0.000000220 -0.000000114 14 6 0.000000580 0.000000955 -0.000003138 15 6 0.000000376 -0.000000948 -0.000001631 16 6 0.000000123 -0.000001764 -0.000000500 17 6 -0.000000158 0.000001385 0.000000076 18 6 0.000000233 -0.000000716 -0.000001320 19 6 0.000000424 -0.000001673 -0.000000590 20 6 -0.000000095 0.000001505 0.000000034 21 6 -0.000000550 -0.000002791 0.000003808 22 6 0.000000592 -0.000002400 -0.000001647 23 6 -0.000000038 -0.000000043 -0.000000544 24 6 0.000000266 0.000000487 -0.000000922 25 6 -0.000001162 -0.000000546 0.000005256 26 6 0.000000265 -0.000000231 -0.000000952 27 6 -0.000000032 0.000002387 -0.000000754 28 6 0.000000114 0.000000844 -0.000000561 29 6 -0.000000303 0.000003452 -0.000000275 30 6 -0.000000107 0.000002744 -0.000000329 31 6 -0.000000299 0.000003837 0.000000182 32 1 0.000000589 -0.000001808 -0.000002391 33 1 -0.000000265 -0.000001629 0.000001694 34 1 0.000000049 -0.000003163 0.000000744 35 1 0.000000419 0.000002206 -0.000002595 36 1 0.000000619 0.000001347 -0.000003164 37 1 0.000000887 0.000000748 -0.000004413 38 1 -0.000000574 0.000001395 0.000001910 39 1 -0.000000281 0.000002624 0.000000500 40 1 0.000000383 -0.000002908 -0.000001016 41 1 -0.000000238 0.000002771 0.000000225 42 1 -0.000000386 -0.000004213 0.000003075 43 1 0.000000624 -0.000003437 -0.000001704 44 1 -0.000001340 0.000000416 0.000006198 45 1 0.000000377 -0.000001626 -0.000001358 46 1 -0.000000045 0.000002883 -0.000000524 47 1 0.000000134 0.000000320 -0.000000709 48 1 -0.000000354 0.000004884 0.000000056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006198 RMS 0.000001822 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 0.000000045 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= 7.19D-11 DEPred=-1.61D-11 R=-4.48D+00 Trust test=-4.48D+00 RLast= 1.63D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00090 0.00248 0.00318 0.00383 0.00632 Eigenvalues --- 0.00829 0.00994 0.01268 0.01454 0.01611 Eigenvalues --- 0.01766 0.01872 0.01947 0.02122 0.02124 Eigenvalues --- 0.02180 0.02188 0.02199 0.02229 0.02233 Eigenvalues --- 0.02240 0.02243 0.02256 0.02276 0.02286 Eigenvalues --- 0.02303 0.02316 0.02321 0.02334 0.02502 Eigenvalues --- 0.02540 0.02581 0.03240 0.03346 0.04008 Eigenvalues --- 0.04799 0.04988 0.05187 0.05316 0.05620 Eigenvalues --- 0.05670 0.05749 0.06029 0.06470 0.06586 Eigenvalues --- 0.07642 0.08241 0.08640 0.09404 0.12606 Eigenvalues --- 0.14569 0.15405 0.15582 0.15986 0.15990 Eigenvalues --- 0.16001 0.16002 0.16004 0.16005 0.16018 Eigenvalues --- 0.16037 0.16057 0.16087 0.16558 0.17232 Eigenvalues --- 0.18031 0.19811 0.20388 0.21862 0.22195 Eigenvalues --- 0.22495 0.22866 0.23112 0.23906 0.24088 Eigenvalues --- 0.24366 0.24663 0.24751 0.24970 0.25078 Eigenvalues --- 0.25273 0.25871 0.26563 0.27023 0.27851 Eigenvalues --- 0.28677 0.29504 0.29863 0.30470 0.31948 Eigenvalues --- 0.33221 0.33721 0.34212 0.34657 0.34966 Eigenvalues --- 0.35016 0.35069 0.35369 0.35468 0.35876 Eigenvalues --- 0.35935 0.35950 0.35987 0.36025 0.36067 Eigenvalues --- 0.36151 0.36323 0.36454 0.36511 0.36941 Eigenvalues --- 0.37716 0.41726 0.42264 0.42619 0.42996 Eigenvalues --- 0.43542 0.44895 0.45393 0.46429 0.46731 Eigenvalues --- 0.47055 0.47397 0.47992 0.48212 0.48360 Eigenvalues --- 0.48608 0.49833 0.50228 0.51946 0.52475 Eigenvalues --- 0.53615 0.53854 0.56013 0.57484 0.61586 Eigenvalues --- 0.65643 0.66430 1.28760 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-3.52365147D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45410 0.54590 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003076 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29424 0.00000 0.00000 -0.00000 -0.00000 3.29424 R2 3.23197 0.00000 0.00000 0.00000 0.00000 3.23197 R3 2.55482 -0.00000 -0.00000 -0.00000 -0.00000 2.55482 R4 2.53272 -0.00000 -0.00000 -0.00000 -0.00000 2.53272 R5 2.65782 -0.00000 0.00000 -0.00000 -0.00000 2.65782 R6 1.83609 -0.00000 -0.00000 -0.00000 -0.00000 1.83609 R7 2.55153 -0.00000 0.00000 -0.00000 -0.00000 2.55153 R8 2.73095 -0.00000 -0.00000 -0.00000 -0.00000 2.73095 R9 2.53005 0.00000 0.00000 -0.00000 0.00000 2.53005 R10 2.44772 0.00000 0.00000 0.00000 0.00000 2.44772 R11 2.59991 0.00000 -0.00000 -0.00000 -0.00000 2.59991 R12 2.49500 0.00000 -0.00000 0.00000 0.00000 2.49500 R13 2.49655 0.00000 0.00000 0.00000 0.00000 2.49655 R14 2.55513 -0.00000 -0.00000 -0.00000 -0.00000 2.55513 R15 2.19128 0.00000 0.00000 0.00000 0.00000 2.19128 R16 2.93565 0.00000 0.00000 -0.00000 0.00000 2.93565 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88452 0.00000 0.00000 0.00000 0.00000 2.88452 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83490 0.00000 0.00000 0.00000 0.00000 2.83490 R21 2.06058 0.00000 -0.00000 0.00000 0.00000 2.06058 R22 2.05696 -0.00000 -0.00000 -0.00000 -0.00000 2.05696 R23 2.05125 -0.00000 -0.00000 -0.00000 -0.00000 2.05125 R24 2.62683 0.00000 0.00000 0.00000 0.00000 2.62683 R25 2.63089 0.00000 0.00000 -0.00000 0.00000 2.63089 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05731 -0.00000 -0.00000 -0.00000 -0.00000 2.05731 R28 2.05687 -0.00000 -0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 -0.00000 -0.00000 -0.00000 2.60848 R30 2.62327 0.00000 -0.00000 0.00000 0.00000 2.62327 R31 2.04019 -0.00000 -0.00000 -0.00000 -0.00000 2.04019 R32 2.58624 -0.00000 -0.00000 -0.00000 -0.00000 2.58624 R33 2.77128 0.00000 -0.00000 0.00000 0.00000 2.77128 R34 2.61400 0.00000 0.00000 0.00000 0.00000 2.61400 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 0.00000 -0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03545 0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 0.00000 0.00000 -0.00000 0.00000 2.03388 R40 2.64394 0.00000 -0.00000 0.00000 -0.00000 2.64394 R41 2.64322 0.00000 0.00000 0.00000 0.00000 2.64322 R42 2.03536 -0.00000 -0.00000 0.00000 -0.00000 2.03536 R43 2.60995 -0.00000 0.00000 -0.00000 0.00000 2.60995 R44 2.04208 -0.00000 -0.00000 -0.00000 -0.00000 2.04208 R45 2.61162 -0.00000 -0.00000 -0.00000 -0.00000 2.61162 R46 2.04012 -0.00000 0.00000 -0.00000 0.00000 2.04012 R47 2.64376 0.00000 0.00000 0.00000 0.00000 2.64376 R48 2.04132 0.00000 0.00000 -0.00000 0.00000 2.04132 R49 2.64143 0.00000 0.00000 0.00000 0.00000 2.64143 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69603 -0.00000 0.00000 -0.00000 -0.00000 2.69603 A1 1.56030 0.00000 0.00000 0.00000 0.00000 1.56030 A2 1.86446 -0.00000 -0.00000 -0.00000 -0.00000 1.86446 A3 2.09305 -0.00000 0.00000 0.00000 0.00000 2.09305 A4 1.91283 0.00000 -0.00000 0.00000 0.00000 1.91283 A5 2.26839 0.00000 -0.00000 -0.00000 -0.00000 2.26839 A6 1.95332 -0.00000 0.00000 -0.00000 -0.00000 1.95332 A7 1.79044 0.00000 -0.00000 -0.00000 -0.00000 1.79044 A8 1.79170 -0.00000 -0.00000 0.00000 -0.00000 1.79170 A9 1.87202 -0.00000 0.00000 0.00000 0.00000 1.87202 A10 1.89700 -0.00000 0.00000 0.00000 0.00000 1.89700 A11 1.92941 0.00000 -0.00000 0.00000 -0.00000 1.92941 A12 1.92145 0.00000 -0.00000 -0.00000 -0.00000 1.92145 A13 1.91215 -0.00000 -0.00000 -0.00000 -0.00000 1.91215 A14 1.93090 -0.00000 0.00000 0.00000 0.00000 1.93090 A15 1.93901 -0.00000 -0.00000 0.00000 0.00000 1.93901 A16 1.94823 0.00000 0.00000 0.00000 0.00000 1.94823 A17 1.85396 -0.00000 0.00000 -0.00000 -0.00000 1.85396 A18 1.92368 -0.00000 -0.00000 -0.00000 -0.00000 1.92368 A19 1.91271 0.00000 -0.00000 0.00000 -0.00000 1.91271 A20 1.88398 -0.00000 0.00000 -0.00000 0.00000 1.88398 A21 1.92838 -0.00000 -0.00000 0.00000 0.00000 1.92838 A22 1.90165 -0.00000 0.00000 0.00000 0.00000 1.90165 A23 1.88102 0.00000 -0.00000 0.00000 -0.00000 1.88102 A24 1.89118 0.00000 0.00000 -0.00000 0.00000 1.89118 A25 1.95426 -0.00000 -0.00000 -0.00000 -0.00000 1.95426 A26 1.90677 -0.00000 0.00000 -0.00000 -0.00000 1.90677 A27 2.13823 -0.00000 0.00000 0.00000 0.00000 2.13823 A28 2.11114 0.00000 -0.00000 -0.00000 -0.00000 2.11114 A29 2.03381 0.00000 -0.00000 -0.00000 -0.00000 2.03381 A30 1.91715 0.00000 -0.00000 -0.00000 -0.00000 1.91715 A31 1.93000 -0.00000 0.00000 -0.00000 0.00000 1.93000 A32 1.92166 -0.00000 -0.00000 -0.00000 -0.00000 1.92166 A33 1.90157 0.00000 0.00000 0.00000 0.00000 1.90157 A34 1.89802 0.00000 0.00000 0.00000 0.00000 1.89802 A35 1.89490 0.00000 -0.00000 0.00000 0.00000 1.89490 A36 1.98687 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0.00000 3.13998 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00024 -0.00000 -0.00000 -0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13898 -0.00000 -0.00000 0.00000 -0.00000 3.13898 D120 -0.00120 -0.00000 -0.00000 -0.00000 -0.00000 -0.00120 D121 0.00059 -0.00000 0.00000 -0.00000 0.00000 0.00059 D122 3.14076 -0.00000 -0.00000 0.00000 -0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00142 -0.00000 -0.00000 0.00000 -0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000209 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.954017D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746891 -1.564146 2.599593 2 9 0 -3.557585 -0.955810 1.729736 3 9 0 -6.923201 -0.957223 -1.512971 4 8 0 -0.782842 0.323479 -1.210060 5 7 0 -2.190896 1.985913 0.815885 6 7 0 1.565309 -1.041177 0.233474 7 7 0 -1.983115 2.729343 -0.291910 8 7 0 -3.806816 3.454480 0.811460 9 7 0 8.667537 0.760228 -1.745530 10 6 0 -1.504055 -0.181390 -0.113210 11 6 0 -0.862955 -1.542771 0.272711 12 6 0 -1.381212 0.814028 1.059954 13 6 0 -2.968625 -0.393989 -0.487101 14 6 0 -0.774576 -2.470499 -0.935692 15 6 0 0.493554 -1.360730 0.886901 16 6 0 -3.929621 -0.773396 0.442844 17 6 0 -3.407220 -0.212898 -1.795948 18 6 0 2.658496 -0.932435 1.061716 19 6 0 -5.260532 -0.969390 0.133604 20 6 0 -4.733934 -0.399041 -2.159547 21 6 0 -3.286701 2.421440 1.449944 22 6 0 2.399187 -1.179567 2.382586 23 6 0 -5.637093 -0.774500 -1.183081 24 6 0 3.955955 -0.572926 0.480368 25 6 0 -2.977222 3.597039 -0.246688 26 6 0 5.120932 -0.527766 1.253873 27 6 0 4.037542 -0.266571 -0.881960 28 6 0 6.333085 -0.184560 0.687829 29 6 0 5.244989 0.077252 -1.459724 30 6 0 6.401465 0.120428 -0.675826 31 6 0 7.651554 0.473559 -1.265727 32 1 0 -1.516169 -1.984547 1.025798 33 1 0 -0.338942 1.115947 1.145643 34 1 0 -1.705538 0.376907 1.999102 35 1 0 -0.101742 -2.047474 -1.677247 36 1 0 -1.756316 -2.606970 -1.386017 37 1 0 -0.393785 -3.444137 -0.632793 38 1 0 -1.027186 1.259510 -1.300510 39 1 0 -2.679521 0.075287 -2.539579 40 1 0 -5.971722 -1.259384 0.891304 41 1 0 -5.066868 -0.257685 -3.176746 42 1 0 -3.654064 1.967721 2.355128 43 1 0 3.073909 -1.158368 3.220849 44 1 0 -3.099285 4.356413 -1.000688 45 1 0 5.085757 -0.766913 2.307112 46 1 0 3.138011 -0.301545 -1.477882 47 1 0 7.227686 -0.153331 1.292465 48 1 0 5.299081 0.312982 -2.512661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433423 0.000000 3 F 8.724211 4.673598 0.000000 4 O 4.518481 4.240069 6.279806 0.000000 5 N 4.941166 3.369970 6.039895 2.975022 0.000000 6 N 2.557699 5.337615 8.666714 3.075694 4.859172 7 N 5.852160 4.488470 6.283805 2.841098 1.350211 8 N 7.008586 4.511763 5.880302 4.799389 2.183554 9 N 9.328421 12.824814 15.686772 9.475608 11.223578 10 C 3.786565 2.865861 5.650521 1.406457 2.456048 11 C 2.829566 3.119051 6.344928 2.384936 3.809210 12 C 3.543307 2.884013 6.361675 2.398260 1.445155 13 C 4.970112 2.361542 4.124113 2.411447 2.822511 14 C 3.954058 4.140523 6.358368 2.807429 4.993355 15 C 1.743236 4.157651 7.805797 2.977078 4.290843 16 C 5.210242 1.351952 3.580576 3.719872 3.282699 17 C 6.197039 3.606241 3.605027 2.741956 3.624346 18 C 2.533447 6.251916 9.921620 4.310579 5.665138 19 C 6.521041 2.334063 2.340048 4.850428 4.315320 20 C 7.351621 4.101257 2.350004 4.127310 4.583475 21 C 5.785884 3.399630 5.780862 4.212645 1.338844 22 C 1.710285 5.996617 10.106024 5.029072 5.791690 23 C 7.462400 3.583536 1.340257 4.976950 4.846857 24 C 3.971362 7.626323 11.066938 5.110508 6.666634 25 C 6.971955 4.997150 6.157558 4.057041 2.084010 26 C 4.692257 8.702088 12.365315 6.453692 7.744239 27 C 4.963194 8.061140 11.000594 4.867434 6.837383 28 C 6.063304 9.975257 13.459927 7.382175 8.796909 29 C 6.277350 9.419405 12.212200 6.038022 8.007107 30 C 6.748360 10.301830 13.394360 7.207004 8.918178 31 C 8.171126 11.690196 14.646902 8.435915 10.173207 32 H 2.788370 2.391905 6.061084 3.296030 4.032849 33 H 3.236650 3.872081 7.397211 2.524756 2.072514 34 H 3.184758 2.297558 6.429507 3.339602 2.055353 35 H 4.386929 4.974144 6.909988 2.510692 5.181552 36 H 4.820645 3.959648 5.425355 3.092918 5.111928 37 H 3.909453 4.667220 7.042210 3.831387 5.900315 38 H 5.131392 4.526914 6.302542 0.971617 2.522104 39 H 6.390550 4.478974 4.486515 2.329508 3.892092 40 H 6.939084 2.573554 2.603296 5.817702 4.983200 41 H 8.298960 5.180626 2.589107 4.749577 5.407962 42 H 5.648208 2.991230 5.848481 4.863950 2.123785 43 H 2.442464 6.800086 11.063080 6.058330 6.586997 44 H 7.925157 5.990407 6.566543 4.655567 3.121599 45 H 4.421186 8.664665 12.603346 6.928198 7.921584 46 H 4.892588 7.453045 10.082616 3.979381 6.236271 47 H 6.760154 10.823920 14.448678 8.405863 9.670221 48 H 7.097970 9.901934 12.328705 6.219860 8.365265 6 7 8 9 10 6 N 0.000000 7 N 5.204245 0.000000 8 N 7.028850 2.251474 0.000000 9 N 7.589674 10.928258 13.015632 0.000000 10 C 3.206310 2.955300 4.401963 10.344680 0.000000 11 C 2.479839 4.452473 5.824868 10.010363 1.553481 12 C 3.578665 2.420384 3.594063 10.433168 1.543458 13 C 4.636232 3.280934 4.147232 11.760788 1.526420 14 C 2.980767 5.377116 6.881308 10.012338 2.539416 15 C 1.295276 4.924651 6.456402 8.845459 2.526165 16 C 5.505434 4.074056 4.245692 12.877475 2.557936 17 C 5.434211 3.598191 4.517512 12.114011 2.540598 18 C 1.375815 6.065103 7.817155 6.845021 4.389915 19 C 6.826950 4.960156 4.705677 14.160291 3.846164 20 C 6.768999 4.565288 4.953388 13.457887 3.829750 21 C 6.083710 2.197316 1.321118 12.484970 3.520796 22 C 2.309369 6.452680 7.902993 7.752184 4.739267 23 C 7.345226 5.140297 5.021193 14.397714 4.310267 24 C 2.448551 6.839149 8.751585 5.378747 5.506119 25 C 6.509854 1.320299 1.352119 12.078677 4.057655 26 C 3.734603 7.966536 9.785638 4.820140 6.773430 27 C 2.820664 6.750702 8.845782 4.820468 5.595314 28 C 4.865379 8.866223 10.773834 3.501932 7.877972 29 C 4.202124 7.787353 9.924673 3.501710 6.886915 30 C 5.056140 8.789483 10.841445 2.586251 7.931260 31 C 6.448597 9.943024 12.020601 1.159574 9.251077 32 H 3.318618 4.916823 5.905593 10.905132 2.132806 33 H 3.018511 2.715310 4.196018 9.465837 2.150647 34 H 3.978297 3.295412 3.911179 11.034939 2.194117 35 H 2.728103 5.317584 7.084683 9.208045 2.809797 36 H 4.013434 5.452040 6.765695 10.960109 2.750838 37 H 3.219112 6.383888 7.831064 10.050991 3.485424 38 H 3.790422 2.022742 4.123670 9.717766 1.926987 39 H 5.191811 3.546971 4.890725 11.395410 2.708296 40 H 7.568830 5.763585 5.187842 15.011316 4.704377 41 H 7.498616 5.172441 5.592288 13.846242 4.699438 42 H 6.387233 3.221637 2.148650 13.042058 3.915853 43 H 3.348734 7.281983 8.627161 7.722344 5.747016 44 H 7.239861 2.096559 2.144287 12.326615 4.891220 45 H 4.094967 8.303474 9.956656 5.620073 7.044603 46 H 2.439095 6.067845 8.220671 5.636901 4.839995 47 H 5.828571 9.780537 11.619290 3.483845 8.844208 48 H 4.828670 7.987547 10.190002 3.483535 7.230797 11 12 13 14 15 11 C 0.000000 12 C 2.538276 0.000000 13 C 2.516120 2.524394 0.000000 14 C 1.526016 3.890852 3.054011 0.000000 15 C 1.500162 2.876503 3.848267 2.482254 0.000000 16 C 3.166279 3.065147 1.390058 3.838597 4.484041 17 C 3.538530 3.649036 1.392207 3.573180 4.871472 18 C 3.660008 4.401066 5.861165 4.259256 2.213813 19 C 4.436981 4.368961 2.443194 4.849797 5.816366 20 C 4.712587 4.803901 2.431752 4.633063 6.126363 21 C 4.793266 2.523243 3.432194 5.994423 5.377003 22 C 3.901931 4.473834 6.137234 4.769722 2.429266 23 C 5.049947 5.066275 2.783863 5.155743 6.497178 24 C 4.919921 5.544810 6.994128 5.289984 3.574091 25 C 5.581895 3.464060 3.998271 6.491640 6.157174 26 C 6.148156 6.641980 8.275858 6.582205 4.716050 27 C 5.193922 5.856760 7.018443 5.293077 4.109247 28 C 7.334852 7.787557 9.377960 7.640692 5.960128 29 C 6.552312 7.127283 8.284415 6.557500 5.490954 30 C 7.512507 8.004004 9.386098 7.633871 6.288033 31 C 8.884213 9.333573 10.683965 8.931744 7.696453 32 H 1.090410 2.802035 2.632179 2.152568 2.108892 33 H 2.846996 1.088497 3.443979 4.169451 2.625629 34 H 2.715794 1.085477 2.893246 4.193736 3.015357 35 H 2.153254 4.161431 3.517027 1.086995 2.720450 36 H 2.163790 4.222168 2.678624 1.088683 3.432373 37 H 2.157602 4.687469 3.994300 1.088448 2.727164 38 H 3.217883 2.428082 2.676729 3.756310 3.736720 39 H 3.718467 3.897176 2.125198 3.561221 4.885828 40 H 5.153878 5.039866 3.415772 5.640482 6.466072 41 H 5.587762 5.716840 3.414000 5.323781 6.974829 42 H 4.944725 2.859080 3.758425 6.230469 5.516975 43 H 4.933375 5.329908 7.130596 5.814582 3.485183 44 H 6.436078 4.443706 4.779871 7.212158 7.011221 45 H 6.334661 6.773218 8.533451 6.910969 4.843341 46 H 4.540149 5.301745 6.187181 4.506292 3.702327 47 H 8.272177 8.666197 10.353238 8.623812 6.853526 48 H 7.012332 7.592163 8.541526 6.864685 6.119756 16 17 18 19 20 16 C 0.000000 17 C 2.366274 0.000000 18 C 6.619032 6.743655 0.000000 19 C 1.380350 2.780327 7.973316 0.000000 20 C 2.749455 1.388173 8.081402 2.420981 0.000000 21 C 3.410950 4.182114 6.837000 4.138416 4.803960 22 C 6.631846 7.218653 1.368581 7.985825 8.492444 23 C 2.357773 2.379777 8.595397 1.383271 1.382083 24 C 7.888213 7.715412 1.466497 9.231526 9.083698 25 C 4.525839 4.135302 7.347746 5.119609 4.765891 26 C 9.090139 9.062556 2.502853 10.451069 10.430072 27 C 8.092446 7.500849 2.474474 9.379740 8.865020 28 C 10.282504 10.052039 3.768516 11.633361 11.429456 29 C 9.408339 8.663599 3.750610 10.677085 10.014765 30 C 10.429846 9.878061 4.258802 11.740744 11.245817 31 C 11.772754 11.092738 5.685458 13.067601 12.448319 32 H 2.762512 3.831066 4.305352 3.980806 4.797319 33 H 4.117830 4.453438 3.631466 5.440120 5.703983 34 H 2.948166 4.200713 4.651651 4.234452 5.202657 35 H 4.557490 3.782320 4.045262 5.572662 4.940359 36 H 3.380825 2.936854 5.318461 4.155773 3.786754 37 H 4.559823 4.568876 4.300747 5.513345 5.517289 38 H 3.949192 2.842183 4.895813 4.994586 4.150749 39 H 3.343331 1.079621 6.517611 3.859906 2.142434 40 H 2.146503 3.859162 8.638089 1.078886 3.402940 41 H 3.828933 2.159408 8.837483 3.391526 1.079593 42 H 3.353577 4.695472 7.066274 4.017776 5.210563 43 H 7.544200 8.250285 2.210310 8.889866 9.512500 44 H 5.393347 4.648211 8.085634 5.858480 5.160366 45 H 9.206117 9.448423 2.733132 10.574065 10.794106 46 H 7.339159 6.553554 2.660360 8.577787 7.902006 47 H 11.206776 11.074433 4.640878 12.568393 12.452193 48 H 9.751111 8.751565 4.615184 10.961415 10.064445 21 22 23 24 25 21 C 0.000000 22 C 6.794586 0.000000 23 C 4.761428 8.801128 0.000000 24 C 7.896985 2.531792 9.738289 0.000000 25 C 2.087192 7.657337 5.202124 8.123187 0.000000 26 C 8.912046 3.017737 11.033346 1.399114 9.211178 27 C 8.142956 3.764974 9.692638 1.398731 8.033553 28 C 9.995616 4.397475 12.129860 2.417564 10.092355 29 C 9.314028 4.943838 10.918870 2.418326 9.025803 30 C 10.182049 5.202124 12.082429 2.792498 10.011531 31 C 11.437418 6.605329 13.347382 4.219174 11.124992 32 H 4.767327 4.221241 4.829635 5.677526 5.908299 33 H 3.238239 3.781106 6.088280 4.662727 3.880067 34 H 2.642303 4.406636 5.187403 5.938118 4.126742 35 H 6.316208 4.846664 5.701296 4.826438 6.494259 36 H 5.972409 5.788614 4.296459 6.344350 6.424827 37 H 6.863800 4.692705 5.909489 5.329467 7.510085 38 H 3.744394 5.590556 5.040062 5.600093 3.221370 39 H 4.667911 7.183011 3.362953 7.319140 4.212921 40 H 4.590194 8.503082 2.156423 9.959862 5.817808 41 H 5.634978 9.354038 2.137044 9.740904 5.273591 42 H 1.077114 6.822611 4.896028 8.239054 3.143603 43 H 7.510559 1.076283 9.768496 2.937854 8.441203 44 H 3.128074 8.504518 5.727129 8.733174 1.077063 45 H 8.999911 2.719125 11.276570 2.156636 9.517227 46 H 7.567281 4.027406 8.792784 2.139492 7.356009 47 H 10.826198 5.055287 13.115514 3.397025 10.980638 48 H 9.688317 5.882221 11.070244 3.398094 9.187864 26 27 28 29 30 26 C 0.000000 27 C 2.409095 0.000000 28 C 1.381126 2.782172 0.000000 29 C 2.782993 1.382010 2.421670 0.000000 30 C 2.404923 2.404244 1.399017 1.397783 0.000000 31 C 3.708784 3.708928 2.447011 2.446681 1.426677 32 H 6.798922 6.118389 8.060084 7.492802 8.367518 33 H 5.702958 5.017584 6.812992 6.248769 7.052793 34 H 6.926362 6.457365 8.164199 7.769369 8.540756 35 H 6.178778 4.575781 7.104296 5.757543 6.927795 36 H 7.654323 6.268998 8.695247 7.498584 8.630902 37 H 6.517425 5.458541 7.590761 6.699236 7.673552 38 H 6.893373 5.306184 7.759666 6.384612 7.541392 39 H 8.694885 6.927013 9.576573 7.997747 9.270379 40 H 11.122666 10.213497 12.353336 11.538134 12.548128 41 H 11.112813 9.389165 12.037409 10.459195 11.743945 42 H 9.189167 8.638959 10.351587 9.865096 10.663622 43 H 2.908085 4.307776 4.241075 5.305480 5.281290 44 H 9.823962 8.504140 10.603827 9.388762 10.407371 45 H 1.080621 3.394007 2.125333 3.863551 3.378814 46 H 3.383140 1.079584 3.861669 2.140835 3.386958 47 H 2.140117 3.862378 1.080218 3.399824 2.152151 48 H 3.863337 2.141622 3.399978 1.080356 2.150882 31 32 33 34 35 31 C 0.000000 32 H 9.764246 0.000000 33 H 8.371104 3.318628 0.000000 34 H 9.910783 2.561181 1.772614 0.000000 35 H 8.163244 3.051395 4.246434 4.686718 0.000000 36 H 9.900109 2.502385 4.719996 4.512774 1.770725 37 H 8.970865 2.478118 4.894916 4.821612 1.768288 38 H 8.714325 4.021780 2.545182 3.482325 3.454637 39 H 10.416930 4.278810 4.488000 4.651799 3.448866 40 H 13.901421 4.516182 6.118423 4.701594 6.455633 41 H 12.881963 5.766359 6.551580 6.204084 5.486740 42 H 11.964953 4.685951 3.630208 2.540511 6.708265 43 H 6.614180 5.154575 4.596362 5.166513 5.904796 44 H 11.433606 6.842564 4.767269 5.174722 7.103011 45 H 4.570258 6.834459 5.858459 6.893830 6.665216 46 H 4.584524 5.546377 4.580542 6.000807 3.685650 47 H 2.667771 8.937530 7.673752 8.976802 8.131880 48 H 2.667351 8.015420 6.768695 8.332153 5.953029 36 37 38 39 40 36 H 0.000000 37 H 1.767678 0.000000 38 H 3.935557 4.792842 0.000000 39 H 3.062273 4.609421 2.380732 0.000000 40 H 4.977130 6.181375 5.966348 4.938713 0.000000 41 H 4.436847 6.201845 4.705441 2.493247 4.286163 42 H 6.206884 6.988940 4.556944 5.337526 4.234208 43 H 6.830281 5.665704 6.565653 8.234464 9.341329 44 H 7.102165 8.264603 3.738221 4.568635 6.585416 45 H 7.989930 6.770226 7.381694 9.192348 11.158624 46 H 5.410903 4.802462 4.451654 5.925613 9.461381 47 H 9.690557 8.521903 8.767129 10.624951 13.251741 48 H 7.718425 7.075208 6.510521 7.982187 11.878144 41 42 43 44 45 41 H 0.000000 42 H 6.127812 0.000000 43 H 10.392917 7.469105 0.000000 44 H 5.467770 4.156336 9.292068 0.000000 45 H 11.550231 9.157784 2.244033 10.207103 0.000000 46 H 8.379028 8.122427 4.776644 7.799241 4.282110 47 H 13.082079 11.137351 4.688563 11.499682 2.448234 48 H 10.402864 10.324356 6.323717 9.442878 4.943874 46 47 48 46 H 0.000000 47 H 4.941885 0.000000 48 H 2.473587 4.291381 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900899 0.0620266 0.0603177 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3737958057 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3339799207 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125083.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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3298. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3632 238. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3298. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 1295 811. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55927188 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 0.000000612 -0.000003254 -0.000001959 2 9 0.000000400 -0.000003332 -0.000000845 3 9 0.000000104 0.000000024 -0.000000538 4 8 -0.000000213 0.000001343 0.000000636 5 7 -0.000000723 -0.000001729 0.000003238 6 7 0.000000268 0.000000126 -0.000001320 7 7 -0.000000675 -0.000000095 0.000003736 8 7 -0.000000845 -0.000002399 0.000005194 9 7 -0.000000493 0.000004767 0.000000421 10 6 0.000000003 -0.000000314 -0.000000000 11 6 0.000000437 -0.000000654 -0.000001856 12 6 -0.000000096 -0.000001922 0.000001310 13 6 0.000000053 -0.000000206 -0.000000067 14 6 0.000000598 0.000001047 -0.000003090 15 6 0.000000530 -0.000001015 -0.000001798 16 6 0.000000214 -0.000001723 -0.000000551 17 6 -0.000000116 0.000001420 0.000000143 18 6 0.000000322 -0.000000657 -0.000001486 19 6 0.000000277 -0.000001692 -0.000000712 20 6 -0.000000143 0.000001515 0.000000002 21 6 -0.000000714 -0.000002758 0.000003589 22 6 0.000000530 -0.000002473 -0.000001640 23 6 0.000000111 -0.000000059 -0.000000334 24 6 0.000000199 0.000000495 -0.000000980 25 6 -0.000001173 -0.000000448 0.000005190 26 6 0.000000097 -0.000000216 -0.000001009 27 6 -0.000000052 0.000002286 -0.000000510 28 6 0.000000067 0.000000870 -0.000000501 29 6 -0.000000322 0.000003407 -0.000000314 30 6 -0.000000255 0.000002706 -0.000000293 31 6 0.000000100 0.000003979 -0.000000099 32 1 0.000000632 -0.000001808 -0.000002375 33 1 -0.000000220 -0.000001614 0.000001647 34 1 0.000000035 -0.000003145 0.000000793 35 1 0.000000398 0.000002187 -0.000002572 36 1 0.000000598 0.000001335 -0.000003183 37 1 0.000000899 0.000000730 -0.000004420 38 1 -0.000000518 0.000001460 0.000001902 39 1 -0.000000263 0.000002624 0.000000455 40 1 0.000000421 -0.000002909 -0.000001021 41 1 -0.000000235 0.000002779 0.000000236 42 1 -0.000000335 -0.000004160 0.000002982 43 1 0.000000598 -0.000003418 -0.000001666 44 1 -0.000001349 0.000000432 0.000006206 45 1 0.000000410 -0.000001589 -0.000001356 46 1 -0.000000046 0.000002844 -0.000000546 47 1 0.000000189 0.000000371 -0.000000691 48 1 -0.000000315 0.000004841 0.000000053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006206 RMS 0.000001820 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 0.000000052 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= -2.36D-11 DEPred=-1.95D-11 R= 1.21D+00 Trust test= 1.21D+00 RLast= 9.35D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00090 0.00201 0.00325 0.00405 0.00628 Eigenvalues --- 0.00828 0.00994 0.01275 0.01449 0.01610 Eigenvalues --- 0.01766 0.01871 0.01943 0.02121 0.02124 Eigenvalues --- 0.02180 0.02189 0.02203 0.02228 0.02234 Eigenvalues --- 0.02240 0.02245 0.02256 0.02276 0.02286 Eigenvalues --- 0.02305 0.02316 0.02321 0.02334 0.02504 Eigenvalues --- 0.02541 0.02578 0.03240 0.03355 0.04031 Eigenvalues --- 0.04836 0.05016 0.05202 0.05313 0.05630 Eigenvalues --- 0.05672 0.05750 0.06022 0.06481 0.06625 Eigenvalues --- 0.07653 0.08278 0.08578 0.09430 0.12604 Eigenvalues --- 0.14671 0.15432 0.15585 0.15986 0.15991 Eigenvalues --- 0.16001 0.16002 0.16003 0.16009 0.16012 Eigenvalues --- 0.16033 0.16053 0.16087 0.16519 0.17227 Eigenvalues --- 0.18119 0.19861 0.20573 0.21904 0.22186 Eigenvalues --- 0.22617 0.22881 0.23092 0.23962 0.24082 Eigenvalues --- 0.24343 0.24705 0.24754 0.24969 0.25078 Eigenvalues --- 0.25281 0.25864 0.26538 0.27218 0.27997 Eigenvalues --- 0.28703 0.29503 0.29978 0.30625 0.32095 Eigenvalues --- 0.33274 0.33804 0.34245 0.34663 0.34962 Eigenvalues --- 0.35012 0.35069 0.35362 0.35476 0.35872 Eigenvalues --- 0.35934 0.35957 0.35994 0.36025 0.36066 Eigenvalues --- 0.36146 0.36330 0.36465 0.36522 0.36919 Eigenvalues --- 0.37686 0.41650 0.42255 0.42667 0.43002 Eigenvalues --- 0.43548 0.44995 0.45563 0.46459 0.46735 Eigenvalues --- 0.47064 0.47409 0.47973 0.48216 0.48364 Eigenvalues --- 0.48588 0.49707 0.50148 0.51988 0.52623 Eigenvalues --- 0.53588 0.53886 0.55999 0.57501 0.61937 Eigenvalues --- 0.65636 0.66522 1.28771 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-4.66502680D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.42526 0.57474 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002091 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29424 0.00000 0.00000 0.00000 0.00000 3.29424 R2 3.23197 0.00000 -0.00000 0.00000 -0.00000 3.23197 R3 2.55482 -0.00000 0.00000 -0.00000 0.00000 2.55482 R4 2.53272 0.00000 0.00000 -0.00000 0.00000 2.53272 R5 2.65782 -0.00000 0.00000 -0.00000 -0.00000 2.65782 R6 1.83609 0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55153 0.00000 0.00000 0.00000 0.00000 2.55153 R8 2.73095 0.00000 0.00000 0.00000 0.00000 2.73095 R9 2.53005 -0.00000 -0.00000 0.00000 0.00000 2.53005 R10 2.44772 -0.00000 -0.00000 -0.00000 -0.00000 2.44772 R11 2.59991 -0.00000 0.00000 -0.00000 0.00000 2.59991 R12 2.49500 0.00000 -0.00000 0.00000 -0.00000 2.49500 R13 2.49655 -0.00000 -0.00000 -0.00000 -0.00000 2.49655 R14 2.55513 0.00000 0.00000 0.00000 0.00000 2.55513 R15 2.19128 -0.00000 -0.00000 -0.00000 -0.00000 2.19128 R16 2.93565 -0.00000 -0.00000 0.00000 0.00000 2.93565 R17 2.91671 0.00000 -0.00000 0.00000 -0.00000 2.91671 R18 2.88452 -0.00000 -0.00000 0.00000 -0.00000 2.88452 R19 2.88375 -0.00000 -0.00000 -0.00000 -0.00000 2.88375 R20 2.83490 -0.00000 -0.00000 0.00000 -0.00000 2.83490 R21 2.06058 0.00000 -0.00000 -0.00000 -0.00000 2.06058 R22 2.05696 0.00000 0.00000 0.00000 0.00000 2.05696 R23 2.05125 0.00000 0.00000 -0.00000 -0.00000 2.05125 R24 2.62683 -0.00000 -0.00000 0.00000 -0.00000 2.62683 R25 2.63089 0.00000 -0.00000 0.00000 0.00000 2.63089 R26 2.05412 -0.00000 -0.00000 -0.00000 -0.00000 2.05412 R27 2.05731 -0.00000 0.00000 -0.00000 -0.00000 2.05731 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 0.00000 -0.00000 0.00000 2.60848 R30 2.62327 0.00000 -0.00000 -0.00000 -0.00000 2.62327 R31 2.04019 0.00000 0.00000 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-0.00000 0.00001 D114 -3.14099 -0.00000 -0.00000 -0.00000 -0.00000 -3.14099 D115 3.13998 0.00000 -0.00000 0.00000 0.00000 3.13998 D116 -0.00103 0.00000 -0.00000 0.00000 -0.00000 -0.00103 D117 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13898 0.00000 0.00000 -0.00000 0.00000 3.13898 D120 -0.00120 0.00000 0.00000 -0.00000 0.00000 -0.00120 D121 0.00059 0.00000 -0.00000 -0.00000 -0.00000 0.00059 D122 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00142 0.00000 0.00000 -0.00000 0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000130 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.800677D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746893 -1.564125 2.599593 2 9 0 -3.557587 -0.955828 1.729730 3 9 0 -6.923196 -0.957230 -1.512984 4 8 0 -0.782843 0.323494 -1.210051 5 7 0 -2.190910 1.985913 0.815898 6 7 0 1.565313 -1.041173 0.233471 7 7 0 -1.983125 2.729351 -0.291890 8 7 0 -3.806839 3.454470 0.811470 9 7 0 8.667550 0.760191 -1.745539 10 6 0 -1.504057 -0.181383 -0.113205 11 6 0 -0.862952 -1.542764 0.272710 12 6 0 -1.381222 0.814029 1.059965 13 6 0 -2.968625 -0.393986 -0.487101 14 6 0 -0.774571 -2.470486 -0.935697 15 6 0 0.493557 -1.360721 0.886900 16 6 0 -3.929621 -0.773406 0.442839 17 6 0 -3.407218 -0.212885 -1.795947 18 6 0 2.658499 -0.932427 1.061714 19 6 0 -5.260531 -0.969403 0.133595 20 6 0 -4.733931 -0.399032 -2.159551 21 6 0 -3.286722 2.421429 1.449952 22 6 0 2.399189 -1.179549 2.382585 23 6 0 -5.637090 -0.774504 -1.183089 24 6 0 3.955960 -0.572926 0.480364 25 6 0 -2.977237 3.597041 -0.246670 26 6 0 5.120932 -0.527741 1.253875 27 6 0 4.037554 -0.266604 -0.881971 28 6 0 6.333087 -0.184545 0.687830 29 6 0 5.245003 0.077210 -1.459737 30 6 0 6.401474 0.120410 -0.675832 31 6 0 7.651566 0.473530 -1.265735 32 1 0 -1.516163 -1.984545 1.025795 33 1 0 -0.338953 1.115953 1.145658 34 1 0 -1.705549 0.376903 1.999109 35 1 0 -0.101740 -2.047455 -1.677251 36 1 0 -1.756312 -2.606960 -1.386020 37 1 0 -0.393775 -3.444123 -0.632802 38 1 0 -1.027189 1.259525 -1.300495 39 1 0 -2.679519 0.075310 -2.539574 40 1 0 -5.971720 -1.259407 0.891291 41 1 0 -5.066864 -0.257668 -3.176749 42 1 0 -3.654090 1.967701 2.355129 43 1 0 3.073911 -1.158347 3.220849 44 1 0 -3.099300 4.356419 -1.000666 45 1 0 5.085752 -0.766860 2.307121 46 1 0 3.138027 -0.301595 -1.477897 47 1 0 7.227684 -0.153296 1.292471 48 1 0 5.299100 0.312914 -2.512679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433422 0.000000 3 F 8.724212 4.673598 0.000000 4 O 4.518472 4.240069 6.279806 0.000000 5 N 4.941156 3.369976 6.039894 2.975022 0.000000 6 N 2.557699 5.337619 8.666714 3.075697 4.859185 7 N 5.852146 4.488477 6.283809 2.841099 1.350211 8 N 7.008577 4.511769 5.880294 4.799386 2.183554 9 N 9.328421 12.824828 15.686778 9.475621 11.223614 10 C 3.786558 2.865861 5.650521 1.406457 2.456048 11 C 2.829566 3.119048 6.344928 2.384935 3.809210 12 C 3.543296 2.884016 6.361674 2.398260 1.445155 13 C 4.970109 2.361542 4.124113 2.411447 2.822510 14 C 3.954063 4.140516 6.358365 2.807430 4.993354 15 C 1.743236 4.157652 7.805797 2.977076 4.290846 16 C 5.210241 1.351953 3.580576 3.719872 3.282702 17 C 6.197037 3.606242 3.605027 2.741956 3.624342 18 C 2.533447 6.251922 9.921621 4.310579 5.665147 19 C 6.521042 2.334063 2.340048 4.850428 4.315322 20 C 7.351620 4.101257 2.350004 4.127310 4.583472 21 C 5.785877 3.399634 5.780853 4.212642 1.338844 22 C 1.710285 5.996620 10.106025 5.029066 5.791689 23 C 7.462401 3.583536 1.340257 4.976950 4.846855 24 C 3.971363 7.626331 11.066940 5.110512 6.666651 25 C 6.971943 4.997157 6.157558 4.057040 2.084010 26 C 4.692257 8.702092 12.365315 6.453689 7.744244 27 C 4.963195 8.061153 11.000600 4.867452 6.837423 28 C 6.063303 9.975263 13.459928 7.382176 8.796920 29 C 6.277351 9.419419 12.212206 6.038040 8.007150 30 C 6.748360 10.301841 13.394364 7.207014 8.918207 31 C 8.171126 11.690209 14.646907 8.435927 10.173240 32 H 2.788372 2.391902 6.061087 3.296030 4.032849 33 H 3.236635 3.872083 7.397210 2.524756 2.072514 34 H 3.184751 2.297560 6.429506 3.339602 2.055353 35 H 4.386933 4.974138 6.909981 2.510693 5.181552 36 H 4.820648 3.959637 5.425350 3.092922 5.111927 37 H 3.909463 4.667213 7.042208 3.831388 5.900315 38 H 5.131380 4.526916 6.302544 0.971617 2.522103 39 H 6.390547 4.478974 4.486515 2.329508 3.892086 40 H 6.939086 2.573554 2.603296 5.817702 4.983203 41 H 8.298959 5.180626 2.589107 4.749577 5.407957 42 H 5.648204 2.991230 5.848468 4.863947 2.123785 43 H 2.442463 6.800089 11.063081 6.058323 6.586994 44 H 7.925144 5.990415 6.566546 4.655566 3.121599 45 H 4.421185 8.664664 12.603344 6.928188 7.921573 46 H 4.892590 7.453063 10.082624 3.979410 6.236325 47 H 6.760153 10.823924 14.448678 8.405860 9.670224 48 H 7.097971 9.901951 12.328713 6.219886 8.365321 6 7 8 9 10 6 N 0.000000 7 N 5.204255 0.000000 8 N 7.028862 2.251474 0.000000 9 N 7.589675 10.928292 13.015676 0.000000 10 C 3.206315 2.955302 4.401960 10.344693 0.000000 11 C 2.479839 4.452474 5.824867 10.010365 1.553481 12 C 3.578678 2.420384 3.594063 10.433196 1.543458 13 C 4.636235 3.280938 4.147228 11.760798 1.526420 14 C 2.980762 5.377118 6.881304 10.012331 2.539416 15 C 1.295276 4.924651 6.456404 8.845460 2.526165 16 C 5.505437 4.074062 4.245691 12.877486 2.557936 17 C 5.434213 3.598191 4.517501 12.114018 2.540598 18 C 1.375815 6.065108 7.817166 6.845021 4.389917 19 C 6.826952 4.960162 4.705676 14.160299 3.846164 20 C 6.769001 4.565289 4.953376 13.457893 3.829750 21 C 6.083723 2.197316 1.321118 12.485011 3.520793 22 C 2.309369 6.452674 7.902994 7.752184 4.739265 23 C 7.345227 5.140301 5.021185 14.397721 4.310267 24 C 2.448552 6.839162 8.751605 5.378748 5.506126 25 C 6.509864 1.320299 1.352119 12.078717 4.057654 26 C 3.734604 7.966535 9.785644 4.820140 6.773430 27 C 2.820664 6.750742 8.845826 4.820469 5.595330 28 C 4.865380 8.866230 10.773849 3.501932 7.877976 29 C 4.202125 7.787397 9.924722 3.501710 6.886932 30 C 5.056141 8.789511 10.841480 2.586251 7.931271 31 C 6.448598 9.943056 12.020641 1.159574 9.251090 32 H 3.318618 4.916825 5.905591 10.905132 2.132806 33 H 3.018528 2.715308 4.196019 9.465870 2.150648 34 H 3.978310 3.295412 3.911179 11.034967 2.194117 35 H 2.728100 5.317585 7.084678 9.208039 2.809797 36 H 4.013431 5.452043 6.765689 10.960103 2.750839 37 H 3.219103 6.383889 7.831061 10.050973 3.485424 38 H 3.790427 2.022742 4.123667 9.717786 1.926987 39 H 5.191812 3.546968 4.890712 11.395418 2.708296 40 H 7.568832 5.763593 5.187843 15.011325 4.704377 41 H 7.498617 5.172440 5.592274 13.846246 4.699438 42 H 6.387247 3.221637 2.148650 13.042100 3.915850 43 H 3.348734 7.281974 8.627161 7.722344 5.747013 44 H 7.239870 2.096559 2.144287 12.326656 4.891221 45 H 4.094968 8.303456 9.956645 5.620073 7.044597 46 H 2.439096 6.067903 8.220729 5.636901 4.840019 47 H 5.828572 9.780535 11.619296 3.483845 8.844208 48 H 4.828670 7.987607 10.190067 3.483535 7.230819 11 12 13 14 15 11 C 0.000000 12 C 2.538277 0.000000 13 C 2.516121 2.524393 0.000000 14 C 1.526016 3.890852 3.054008 0.000000 15 C 1.500162 2.876506 3.848267 2.482254 0.000000 16 C 3.166278 3.065148 1.390058 3.838592 4.484042 17 C 3.538532 3.649034 1.392207 3.573181 4.871472 18 C 3.660008 4.401075 5.861167 4.259254 2.213813 19 C 4.436980 4.368962 2.443194 4.849791 5.816367 20 C 4.712588 4.803899 2.431752 4.633063 6.126364 21 C 4.793265 2.523243 3.432189 5.994419 5.377006 22 C 3.901931 4.473834 6.137234 4.769724 2.429266 23 C 5.049947 5.066274 2.783863 5.155739 6.497179 24 C 4.919921 5.544826 6.994133 5.289980 3.574091 25 C 5.581895 3.464060 3.998271 6.491639 6.157174 26 C 6.148157 6.641985 8.275858 6.582206 4.716050 27 C 5.193923 5.856793 7.018454 5.293064 4.109247 28 C 7.334853 7.787567 9.377963 7.640691 5.960128 29 C 6.552312 7.127318 8.284427 6.557487 5.490955 30 C 7.512508 8.004028 9.386106 7.633865 6.288033 31 C 8.884214 9.333599 10.683975 8.931737 7.696454 32 H 1.090410 2.802034 2.632181 2.152568 2.108892 33 H 2.846997 1.088497 3.443979 4.169454 2.625632 34 H 2.715795 1.085477 2.893245 4.193736 3.015363 35 H 2.153254 4.161432 3.517023 1.086995 2.720451 36 H 2.163790 4.222168 2.678622 1.088683 3.432373 37 H 2.157602 4.687470 3.994298 1.088448 2.727163 38 H 3.217883 2.428081 2.676730 3.756312 3.736717 39 H 3.718470 3.897173 2.125198 3.561226 4.885828 40 H 5.153877 5.039867 3.415772 5.640475 6.466072 41 H 5.587764 5.716838 3.414000 5.323782 6.974829 42 H 4.944723 2.859080 3.758417 6.230463 5.516980 43 H 4.933375 5.329906 7.130595 5.814584 3.485183 44 H 6.436078 4.443706 4.779872 7.212158 7.011221 45 H 6.334662 6.773210 8.533447 6.910976 4.843341 46 H 4.540149 5.301790 6.187198 4.506272 3.702328 47 H 8.272178 8.666201 10.353238 8.623815 6.853527 48 H 7.012333 7.592206 8.541543 6.864667 6.119757 16 17 18 19 20 16 C 0.000000 17 C 2.366274 0.000000 18 C 6.619035 6.743656 0.000000 19 C 1.380350 2.780327 7.973319 0.000000 20 C 2.749455 1.388173 8.081403 2.420981 0.000000 21 C 3.410948 4.182104 6.837012 4.138412 4.803948 22 C 6.631848 7.218652 1.368581 7.985827 8.492444 23 C 2.357773 2.379777 8.595398 1.383271 1.382083 24 C 7.888219 7.715414 1.466497 9.231530 9.083699 25 C 4.525843 4.135296 7.347753 5.119613 4.765887 26 C 9.090140 9.062555 2.502853 10.451070 10.430070 27 C 8.092457 7.500858 2.474474 9.379749 8.865026 28 C 10.282508 10.052039 3.768516 11.633364 11.429456 29 C 9.408351 8.663609 3.750610 10.677094 10.014772 30 C 10.429855 9.878066 4.258802 11.740751 11.245821 31 C 11.772764 11.092745 5.685459 13.067609 12.448325 32 H 2.762512 3.831070 4.305351 3.980807 4.797323 33 H 4.117830 4.453437 3.631477 5.440120 5.703982 34 H 2.948166 4.200712 4.651663 4.234451 5.202655 35 H 4.557484 3.782317 4.045261 5.572655 4.940354 36 H 3.380817 2.936856 5.318460 4.155764 3.786755 37 H 4.559818 4.568878 4.300742 5.513340 5.517290 38 H 3.949194 2.842183 4.895813 4.994589 4.150749 39 H 3.343331 1.079621 6.517611 3.859906 2.142434 40 H 2.146503 3.859162 8.638093 1.078886 3.402940 41 H 3.828933 2.159408 8.837482 3.391526 1.079593 42 H 3.353571 4.695459 7.066290 4.017766 5.210548 43 H 7.544202 8.250283 2.210310 8.889868 9.512499 44 H 5.393352 4.648207 8.085639 5.858485 5.160363 45 H 9.206115 9.448418 2.733132 10.574063 10.794101 46 H 7.339175 6.553568 2.660361 8.577800 7.902016 47 H 11.206778 11.074431 4.640877 12.568394 12.452191 48 H 9.751126 8.751579 4.615184 10.961428 10.064455 21 22 23 24 25 21 C 0.000000 22 C 6.794589 0.000000 23 C 4.761420 8.801129 0.000000 24 C 7.897006 2.531792 9.738291 0.000000 25 C 2.087192 7.657333 5.202124 8.123203 0.000000 26 C 8.912054 3.017735 11.033346 1.399114 9.211179 27 C 8.142998 3.764975 9.692645 1.398731 8.033596 28 C 9.995632 4.397475 12.129861 2.417564 10.092365 29 C 9.314075 4.943838 10.918878 2.418326 9.025850 30 C 10.182083 5.202124 12.082434 2.792498 10.011562 31 C 11.437456 6.605329 13.347388 4.219174 11.125029 32 H 4.767326 4.221242 4.829638 5.677526 5.908299 33 H 3.238241 3.781103 6.088279 4.662747 3.880066 34 H 2.642304 4.406639 5.187401 5.938135 4.126742 35 H 6.316204 4.846667 5.701289 4.826435 6.494257 36 H 5.972402 5.788616 4.296454 6.344347 6.424827 37 H 6.863797 4.692708 5.909486 5.329457 7.510084 38 H 3.744392 5.590548 5.040064 5.600099 3.221368 39 H 4.667900 7.183008 3.362953 7.319141 4.212912 40 H 4.590193 8.503085 2.156423 9.959867 5.817815 41 H 5.634965 9.354037 2.137044 9.740904 5.273583 42 H 1.077114 6.822619 4.896015 8.239077 3.143602 43 H 7.510561 1.076283 9.768497 2.937854 8.441196 44 H 3.128074 8.504511 5.727131 8.733189 1.077063 45 H 8.999903 2.719123 11.276567 2.156636 9.517210 46 H 7.567335 4.027407 8.792794 2.139492 7.356068 47 H 10.826207 5.055285 13.115514 3.397026 10.980638 48 H 9.688375 5.882222 11.070254 3.398094 9.187929 26 27 28 29 30 26 C 0.000000 27 C 2.409095 0.000000 28 C 1.381126 2.782172 0.000000 29 C 2.782992 1.382010 2.421670 0.000000 30 C 2.404924 2.404244 1.399017 1.397783 0.000000 31 C 3.708784 3.708928 2.447011 2.446682 1.426677 32 H 6.798922 6.118388 8.060084 7.492801 8.367518 33 H 5.702964 5.017625 6.813004 6.248811 7.052822 34 H 6.926370 6.457396 8.164212 7.769402 8.540780 35 H 6.178781 4.575769 7.104298 5.757532 6.927790 36 H 7.654325 6.268988 8.695247 7.498574 8.630897 37 H 6.517426 5.458516 7.590758 6.699211 7.673537 38 H 6.893368 5.306209 7.759668 6.384639 7.541408 39 H 8.694882 6.927022 9.576572 7.997756 9.270384 40 H 11.122668 10.213505 12.353340 11.538143 12.548136 41 H 11.112811 9.389170 12.037408 10.459200 11.743948 42 H 9.189179 8.639001 10.351607 9.865142 10.663658 43 H 2.908083 4.307777 4.241074 5.305480 5.281290 44 H 9.823960 8.504182 10.603834 9.388811 10.407401 45 H 1.080621 3.394007 2.125333 3.863551 3.378814 46 H 3.383140 1.079584 3.861669 2.140834 3.386958 47 H 2.140117 3.862378 1.080218 3.399824 2.152151 48 H 3.863337 2.141622 3.399978 1.080356 2.150882 31 32 33 34 35 31 C 0.000000 32 H 9.764246 0.000000 33 H 8.371136 3.318626 0.000000 34 H 9.910809 2.561179 1.772613 0.000000 35 H 8.163238 3.051395 4.246438 4.686719 0.000000 36 H 9.900103 2.502384 4.719998 4.512772 1.770725 37 H 8.970849 2.478118 4.894918 4.821612 1.768287 38 H 8.714343 4.021780 2.545181 3.482324 3.454637 39 H 10.416936 4.278815 4.487998 4.651797 3.448866 40 H 13.901430 4.516182 6.118423 4.701594 6.455625 41 H 12.881967 5.766364 6.551578 6.204081 5.486737 42 H 11.964993 4.685948 3.630210 2.540512 6.708261 43 H 6.614180 5.154575 4.596357 5.166515 5.904799 44 H 11.433643 6.842565 4.767268 5.174722 7.103009 45 H 4.570258 6.834460 5.858448 6.893826 6.665225 46 H 4.584524 5.546376 4.580598 6.000847 3.685629 47 H 2.667771 8.937531 7.673757 8.976809 8.131884 48 H 2.667351 8.015418 6.768747 8.332192 5.953012 36 37 38 39 40 36 H 0.000000 37 H 1.767678 0.000000 38 H 3.935561 4.792842 0.000000 39 H 3.062282 4.609427 2.380731 0.000000 40 H 4.977119 6.181368 5.966350 4.938713 0.000000 41 H 4.436850 6.201848 4.705441 2.493247 4.286163 42 H 6.206874 6.988936 4.556941 5.337514 4.234201 43 H 6.830283 5.665708 6.565644 8.234461 9.341333 44 H 7.102166 8.264602 3.738220 4.568627 6.585424 45 H 7.989937 6.770237 7.381679 9.192342 11.158623 46 H 5.410887 4.802426 4.451696 5.925627 9.461392 47 H 9.690560 8.521905 8.767124 10.624947 13.251743 48 H 7.718410 7.075174 6.510560 7.982202 11.878156 41 42 43 44 45 41 H 0.000000 42 H 6.127795 0.000000 43 H 10.392915 7.469113 0.000000 44 H 5.467765 4.156336 9.292059 0.000000 45 H 11.550226 9.157782 2.244029 10.207082 0.000000 46 H 8.379037 8.122478 4.776646 7.799301 4.282110 47 H 13.082076 11.137364 4.688561 11.499678 2.448234 48 H 10.402872 10.324412 6.323718 9.442946 4.943874 46 47 48 46 H 0.000000 47 H 4.941885 0.000000 48 H 2.473586 4.291381 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900904 0.0620264 0.0603177 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3733203439 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3335044562 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125083.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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2932. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2396 767. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2932. Iteration 1 A^-1*A deviation from orthogonality is 3.38D-15 for 1457 486. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55927188 A.U. after 4 cycles NFock= 4 Conv=0.28D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000662 -0.000003259 -0.000002081 2 9 0.000000391 -0.000003316 -0.000000810 3 9 0.000000135 0.000000025 -0.000000508 4 8 -0.000000220 0.000001389 0.000000647 5 7 -0.000000360 -0.000001722 0.000002748 6 7 0.000000349 0.000000180 -0.000001448 7 7 -0.000000928 -0.000000265 0.000004090 8 7 -0.000001020 -0.000002015 0.000004968 9 7 -0.000000387 0.000004812 0.000000360 10 6 0.000000044 -0.000000277 0.000000020 11 6 0.000000427 -0.000000566 -0.000001853 12 6 -0.000000217 -0.000001710 0.000001364 13 6 0.000000022 -0.000000211 -0.000000188 14 6 0.000000606 0.000000988 -0.000003109 15 6 0.000000361 -0.000001098 -0.000001639 16 6 0.000000223 -0.000001744 -0.000000519 17 6 -0.000000139 0.000001401 0.000000160 18 6 0.000000321 -0.000000699 -0.000001277 19 6 0.000000278 -0.000001690 -0.000000663 20 6 -0.000000088 0.000001507 0.000000046 21 6 -0.000000506 -0.000002940 0.000003699 22 6 0.000000534 -0.000002478 -0.000001649 23 6 0.000000051 -0.000000030 -0.000000489 24 6 0.000000197 0.000000497 -0.000000974 25 6 -0.000001047 -0.000000590 0.000005222 26 6 0.000000292 -0.000000210 -0.000001049 27 6 -0.000000037 0.000002333 -0.000000601 28 6 0.000000074 0.000000887 -0.000000697 29 6 -0.000000159 0.000003449 -0.000000224 30 6 -0.000000110 0.000002725 -0.000000230 31 6 -0.000000328 0.000003853 0.000000110 32 1 0.000000631 -0.000001803 -0.000002371 33 1 -0.000000267 -0.000001640 0.000001653 34 1 0.000000045 -0.000003182 0.000000788 35 1 0.000000416 0.000002206 -0.000002592 36 1 0.000000596 0.000001341 -0.000003179 37 1 0.000000906 0.000000721 -0.000004416 38 1 -0.000000495 0.000001415 0.000001897 39 1 -0.000000285 0.000002594 0.000000485 40 1 0.000000399 -0.000002903 -0.000001011 41 1 -0.000000237 0.000002767 0.000000247 42 1 -0.000000421 -0.000004220 0.000003147 43 1 0.000000580 -0.000003411 -0.000001714 44 1 -0.000001371 0.000000441 0.000006206 45 1 0.000000396 -0.000001632 -0.000001353 46 1 -0.000000088 0.000002872 -0.000000550 47 1 0.000000118 0.000000331 -0.000000739 48 1 -0.000000341 0.000004879 0.000000077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006206 RMS 0.000001821 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 0.000000030 Search for a local minimum. Step number 70 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 70 DE= -2.36D-11 DEPred=-1.80D-11 R= 1.31D+00 Trust test= 1.31D+00 RLast= 5.31D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00090 0.00248 0.00307 0.00379 0.00636 Eigenvalues --- 0.00823 0.00992 0.01247 0.01451 0.01610 Eigenvalues --- 0.01761 0.01872 0.01948 0.02121 0.02124 Eigenvalues --- 0.02180 0.02183 0.02195 0.02229 0.02233 Eigenvalues --- 0.02240 0.02244 0.02256 0.02277 0.02286 Eigenvalues --- 0.02304 0.02316 0.02321 0.02334 0.02500 Eigenvalues --- 0.02539 0.02577 0.03242 0.03345 0.03975 Eigenvalues --- 0.04796 0.04994 0.05200 0.05320 0.05617 Eigenvalues --- 0.05669 0.05749 0.06032 0.06471 0.06596 Eigenvalues --- 0.07645 0.08247 0.08648 0.09393 0.12613 Eigenvalues --- 0.14278 0.15421 0.15590 0.15986 0.15990 Eigenvalues --- 0.16001 0.16002 0.16003 0.16007 0.16016 Eigenvalues --- 0.16037 0.16056 0.16085 0.16544 0.17249 Eigenvalues --- 0.17926 0.19876 0.20325 0.21839 0.22204 Eigenvalues --- 0.22337 0.22862 0.23122 0.23832 0.24088 Eigenvalues --- 0.24362 0.24692 0.24751 0.24971 0.25077 Eigenvalues --- 0.25274 0.25885 0.26528 0.26782 0.27726 Eigenvalues --- 0.28684 0.29498 0.29737 0.30527 0.31854 Eigenvalues --- 0.33272 0.33746 0.34228 0.34668 0.34965 Eigenvalues --- 0.35018 0.35073 0.35376 0.35457 0.35861 Eigenvalues --- 0.35936 0.35949 0.35988 0.36027 0.36070 Eigenvalues --- 0.36152 0.36321 0.36464 0.36507 0.36939 Eigenvalues --- 0.37748 0.41616 0.42223 0.42666 0.42997 Eigenvalues --- 0.43544 0.44737 0.45381 0.46411 0.46710 Eigenvalues --- 0.47090 0.47412 0.47988 0.48206 0.48365 Eigenvalues --- 0.48594 0.49883 0.50213 0.51880 0.52452 Eigenvalues --- 0.53609 0.53859 0.56090 0.57452 0.61271 Eigenvalues --- 0.65626 0.66353 1.28657 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-1.64560748D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.63491 0.36509 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000844 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29424 -0.00000 -0.00000 -0.00000 -0.00000 3.29424 R2 3.23197 0.00000 0.00000 0.00000 0.00000 3.23197 R3 2.55482 0.00000 -0.00000 -0.00000 -0.00000 2.55482 R4 2.53272 -0.00000 -0.00000 -0.00000 -0.00000 2.53272 R5 2.65782 -0.00000 0.00000 -0.00000 -0.00000 2.65782 R6 1.83609 -0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55153 -0.00000 -0.00000 -0.00000 -0.00000 2.55153 R8 2.73095 -0.00000 -0.00000 -0.00000 -0.00000 2.73095 R9 2.53005 0.00000 -0.00000 0.00000 0.00000 2.53005 R10 2.44772 0.00000 0.00000 0.00000 0.00000 2.44772 R11 2.59991 0.00000 -0.00000 -0.00000 -0.00000 2.59991 R12 2.49500 -0.00000 0.00000 0.00000 0.00000 2.49500 R13 2.49655 0.00000 0.00000 0.00000 0.00000 2.49655 R14 2.55513 -0.00000 -0.00000 -0.00000 -0.00000 2.55513 R15 2.19128 0.00000 0.00000 -0.00000 -0.00000 2.19128 R16 2.93565 -0.00000 -0.00000 -0.00000 -0.00000 2.93565 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88452 0.00000 0.00000 0.00000 0.00000 2.88452 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83490 -0.00000 0.00000 0.00000 0.00000 2.83490 R21 2.06058 0.00000 0.00000 0.00000 0.00000 2.06058 R22 2.05696 -0.00000 -0.00000 -0.00000 -0.00000 2.05696 R23 2.05125 0.00000 0.00000 0.00000 0.00000 2.05125 R24 2.62683 0.00000 0.00000 0.00000 0.00000 2.62683 R25 2.63089 -0.00000 -0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 0.00000 0.00000 -0.00000 0.00000 2.05412 R27 2.05731 -0.00000 0.00000 -0.00000 0.00000 2.05731 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 0.00000 -0.00000 -0.00000 -0.00000 2.60848 R30 2.62327 -0.00000 0.00000 0.00000 0.00000 2.62327 R31 2.04019 -0.00000 -0.00000 -0.00000 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-3.13626 0.00000 0.00000 0.00000 0.00000 -3.13626 D81 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D82 -3.14061 0.00000 0.00000 -0.00000 0.00000 -3.14061 D83 3.13586 -0.00000 0.00000 -0.00000 0.00000 3.13586 D84 -0.00562 -0.00000 0.00000 -0.00000 0.00000 -0.00562 D85 0.00360 -0.00000 -0.00000 0.00000 0.00000 0.00360 D86 -3.13952 0.00000 0.00000 0.00000 0.00000 -3.13952 D87 -3.13984 -0.00000 -0.00000 0.00000 -0.00000 -3.13984 D88 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D89 -3.07094 0.00000 0.00001 -0.00000 0.00001 -3.07093 D90 0.07035 0.00000 0.00001 -0.00000 0.00001 0.07036 D91 0.07257 0.00000 0.00001 -0.00000 0.00001 0.07258 D92 -3.06932 0.00000 0.00001 -0.00000 0.00001 -3.06931 D93 -3.14131 -0.00000 -0.00000 -0.00000 -0.00000 -3.14131 D94 -0.00070 -0.00000 0.00000 0.00000 0.00000 -0.00070 D95 -0.00256 -0.00000 0.00000 -0.00000 0.00000 -0.00256 D96 3.13805 -0.00000 0.00000 0.00000 0.00000 3.13805 D97 3.13969 -0.00000 -0.00000 0.00000 -0.00000 3.13969 D98 -0.00092 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D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00024 -0.00000 -0.00000 -0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 -0.00000 0.00000 -0.00000 -3.13993 D119 3.13898 -0.00000 -0.00000 -0.00000 -0.00000 3.13898 D120 -0.00120 -0.00000 -0.00000 0.00000 -0.00000 -0.00120 D121 0.00059 -0.00000 0.00000 -0.00000 0.00000 0.00059 D122 3.14076 -0.00000 0.00000 -0.00000 0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00142 -0.00000 -0.00000 -0.00000 -0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000050 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-4.313482D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746892 -1.564135 2.599593 2 9 0 -3.557587 -0.955820 1.729733 3 9 0 -6.923199 -0.957227 -1.512978 4 8 0 -0.782843 0.323488 -1.210055 5 7 0 -2.190903 1.985913 0.815893 6 7 0 1.565311 -1.041175 0.233472 7 7 0 -1.983121 2.729347 -0.291898 8 7 0 -3.806828 3.454475 0.811467 9 7 0 8.667544 0.760207 -1.745536 10 6 0 -1.504056 -0.181386 -0.113207 11 6 0 -0.862954 -1.542767 0.272710 12 6 0 -1.381218 0.814028 1.059960 13 6 0 -2.968626 -0.393987 -0.487101 14 6 0 -0.774573 -2.470491 -0.935695 15 6 0 0.493556 -1.360725 0.886900 16 6 0 -3.929621 -0.773402 0.442841 17 6 0 -3.407219 -0.212891 -1.795948 18 6 0 2.658497 -0.932430 1.061714 19 6 0 -5.260532 -0.969397 0.133599 20 6 0 -4.733932 -0.399036 -2.159549 21 6 0 -3.286712 2.421434 1.449950 22 6 0 2.399188 -1.179557 2.382585 23 6 0 -5.637091 -0.774502 -1.183086 24 6 0 3.955958 -0.572926 0.480366 25 6 0 -2.977230 3.597040 -0.246677 26 6 0 5.120932 -0.527750 1.253875 27 6 0 4.037549 -0.266592 -0.881967 28 6 0 6.333086 -0.184549 0.687830 29 6 0 5.244997 0.077226 -1.459732 30 6 0 6.401470 0.120418 -0.675829 31 6 0 7.651561 0.473543 -1.265731 32 1 0 -1.516166 -1.984546 1.025796 33 1 0 -0.338948 1.115950 1.145652 34 1 0 -1.705544 0.376904 1.999106 35 1 0 -0.101741 -2.047463 -1.677250 36 1 0 -1.756314 -2.606964 -1.386019 37 1 0 -0.393780 -3.444129 -0.632799 38 1 0 -1.027188 1.259518 -1.300501 39 1 0 -2.679520 0.075300 -2.539576 40 1 0 -5.971721 -1.259397 0.891296 41 1 0 -5.066866 -0.257676 -3.176748 42 1 0 -3.654078 1.967709 2.355129 43 1 0 3.073910 -1.158357 3.220849 44 1 0 -3.099293 4.356417 -1.000675 45 1 0 5.085754 -0.766879 2.307118 46 1 0 3.138021 -0.301577 -1.477892 47 1 0 7.227684 -0.153308 1.292469 48 1 0 5.299092 0.312940 -2.512672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433423 0.000000 3 F 8.724211 4.673598 0.000000 4 O 4.518476 4.240069 6.279806 0.000000 5 N 4.941160 3.369973 6.039895 2.975022 0.000000 6 N 2.557699 5.337618 8.666714 3.075695 4.859179 7 N 5.852152 4.488474 6.283807 2.841098 1.350211 8 N 7.008580 4.511766 5.880299 4.799387 2.183554 9 N 9.328421 12.824822 15.686775 9.475615 11.223598 10 C 3.786561 2.865861 5.650521 1.406457 2.456048 11 C 2.829566 3.119050 6.344928 2.384935 3.809210 12 C 3.543300 2.884014 6.361675 2.398260 1.445155 13 C 4.970110 2.361542 4.124113 2.411448 2.822511 14 C 3.954061 4.140519 6.358366 2.807429 4.993354 15 C 1.743236 4.157652 7.805797 2.977077 4.290844 16 C 5.210241 1.351953 3.580576 3.719872 3.282701 17 C 6.197037 3.606242 3.605027 2.741956 3.624344 18 C 2.533447 6.251920 9.921621 4.310579 5.665143 19 C 6.521041 2.334063 2.340048 4.850428 4.315321 20 C 7.351620 4.101257 2.350004 4.127310 4.583474 21 C 5.785879 3.399632 5.780858 4.212644 1.338844 22 C 1.710285 5.996619 10.106025 5.029068 5.791689 23 C 7.462400 3.583536 1.340257 4.976951 4.846856 24 C 3.971363 7.626328 11.066939 5.110510 6.666643 25 C 6.971948 4.997154 6.157559 4.057041 2.084010 26 C 4.692257 8.702090 12.365314 6.453689 7.744240 27 C 4.963195 8.061148 11.000598 4.867444 6.837406 28 C 6.063304 9.975260 13.459928 7.382175 8.796914 29 C 6.277351 9.419413 12.212203 6.038032 8.007132 30 C 6.748360 10.301836 13.394362 7.207010 8.918194 31 C 8.171126 11.690204 14.646905 8.435922 10.173225 32 H 2.788371 2.391904 6.061086 3.296030 4.032849 33 H 3.236641 3.872082 7.397211 2.524756 2.072514 34 H 3.184754 2.297559 6.429507 3.339602 2.055353 35 H 4.386931 4.974141 6.909984 2.510692 5.181552 36 H 4.820647 3.959643 5.425352 3.092920 5.111927 37 H 3.909459 4.667217 7.042209 3.831387 5.900315 38 H 5.131385 4.526915 6.302543 0.971617 2.522104 39 H 6.390548 4.478974 4.486515 2.329508 3.892089 40 H 6.939085 2.573554 2.603296 5.817702 4.983202 41 H 8.298959 5.180626 2.589107 4.749577 5.407960 42 H 5.648205 2.991230 5.848475 4.863949 2.123785 43 H 2.442463 6.800088 11.063080 6.058326 6.586995 44 H 7.925150 5.990411 6.566546 4.655567 3.121599 45 H 4.421185 8.664664 12.603345 6.928191 7.921575 46 H 4.892589 7.453056 10.082620 3.979398 6.236304 47 H 6.760153 10.823922 14.448678 8.405861 9.670221 48 H 7.097970 9.901944 12.328710 6.219876 8.365298 6 7 8 9 10 6 N 0.000000 7 N 5.204250 0.000000 8 N 7.028857 2.251474 0.000000 9 N 7.589675 10.928277 13.015656 0.000000 10 C 3.206313 2.955301 4.401961 10.344687 0.000000 11 C 2.479839 4.452474 5.824868 10.010364 1.553481 12 C 3.578672 2.420384 3.594063 10.433184 1.543458 13 C 4.636233 3.280936 4.147230 11.760794 1.526420 14 C 2.980764 5.377117 6.881306 10.012334 2.539416 15 C 1.295276 4.924651 6.456403 8.845460 2.526165 16 C 5.505436 4.074059 4.245692 12.877482 2.557936 17 C 5.434211 3.598192 4.517507 12.114015 2.540598 18 C 1.375815 6.065105 7.817160 6.845021 4.389916 19 C 6.826951 4.960159 4.705677 14.160296 3.846164 20 C 6.769000 4.565289 4.953383 13.457891 3.829750 21 C 6.083717 2.197316 1.321118 12.484993 3.520795 22 C 2.309369 6.452676 7.902993 7.752184 4.739266 23 C 7.345226 5.140299 5.021190 14.397718 4.310267 24 C 2.448552 6.839156 8.751596 5.378748 5.506123 25 C 6.509859 1.320299 1.352119 12.078699 4.057655 26 C 3.734604 7.966533 9.785639 4.820141 6.773430 27 C 2.820664 6.750726 8.845808 4.820469 5.595324 28 C 4.865380 8.866225 10.773840 3.501932 7.877973 29 C 4.202124 7.787379 9.924701 3.501710 6.886925 30 C 5.056141 8.789498 10.841464 2.586251 7.931266 31 C 6.448598 9.943042 12.020623 1.159574 9.251085 32 H 3.318618 4.916824 5.905592 10.905132 2.132806 33 H 3.018520 2.715309 4.196018 9.465856 2.150647 34 H 3.978304 3.295412 3.911179 11.034955 2.194117 35 H 2.728101 5.317584 7.084681 9.208042 2.809797 36 H 4.013433 5.452042 6.765692 10.960105 2.750838 37 H 3.219107 6.383888 7.831062 10.050981 3.485424 38 H 3.790424 2.022742 4.123669 9.717777 1.926987 39 H 5.191811 3.546970 4.890719 11.395414 2.708296 40 H 7.568831 5.763589 5.187843 15.011322 4.704377 41 H 7.498616 5.172441 5.592282 13.846244 4.699438 42 H 6.387240 3.221637 2.148650 13.042082 3.915851 43 H 3.348734 7.281977 8.627160 7.722345 5.747014 44 H 7.239865 2.096559 2.144287 12.326638 4.891221 45 H 4.094968 8.303461 9.956647 5.620073 7.044599 46 H 2.439095 6.067880 8.220706 5.636901 4.840009 47 H 5.828572 9.780534 11.619291 3.483845 8.844207 48 H 4.828670 7.987583 10.190040 3.483535 7.230810 11 12 13 14 15 11 C 0.000000 12 C 2.538276 0.000000 13 C 2.516121 2.524394 0.000000 14 C 1.526016 3.890852 3.054009 0.000000 15 C 1.500162 2.876504 3.848267 2.482254 0.000000 16 C 3.166279 3.065148 1.390058 3.838595 4.484042 17 C 3.538531 3.649035 1.392207 3.573181 4.871472 18 C 3.660008 4.401070 5.861166 4.259255 2.213813 19 C 4.436981 4.368962 2.443194 4.849794 5.816367 20 C 4.712588 4.803901 2.431752 4.633063 6.126363 21 C 4.793265 2.523243 3.432192 5.994421 5.377005 22 C 3.901931 4.473833 6.137234 4.769723 2.429266 23 C 5.049947 5.066275 2.783863 5.155741 6.497179 24 C 4.919921 5.544819 6.994131 5.289982 3.574091 25 C 5.581895 3.464060 3.998272 6.491639 6.157174 26 C 6.148157 6.641982 8.275858 6.582206 4.716050 27 C 5.193923 5.856779 7.018450 5.293069 4.109247 28 C 7.334852 7.787562 9.377961 7.640692 5.960128 29 C 6.552312 7.127303 8.284422 6.557492 5.490954 30 C 7.512507 8.004017 9.386103 7.633868 6.288033 31 C 8.884214 9.333588 10.683971 8.931740 7.696453 32 H 1.090410 2.802034 2.632180 2.152568 2.108892 33 H 2.846996 1.088497 3.443979 4.169453 2.625630 34 H 2.715795 1.085477 2.893246 4.193736 3.015360 35 H 2.153254 4.161431 3.517025 1.086995 2.720450 36 H 2.163790 4.222168 2.678623 1.088683 3.432373 37 H 2.157602 4.687470 3.994299 1.088448 2.727163 38 H 3.217883 2.428081 2.676730 3.756311 3.736718 39 H 3.718468 3.897175 2.125198 3.561223 4.885828 40 H 5.153878 5.039867 3.415772 5.640478 6.466072 41 H 5.587763 5.716839 3.414000 5.323781 6.974829 42 H 4.944724 2.859080 3.758421 6.230466 5.516978 43 H 4.933375 5.329906 7.130595 5.814583 3.485183 44 H 6.436078 4.443706 4.779872 7.212158 7.011221 45 H 6.334661 6.773211 8.533448 6.910974 4.843341 46 H 4.540149 5.301772 6.187191 4.506279 3.702327 47 H 8.272178 8.666198 10.353237 8.623814 6.853527 48 H 7.012332 7.592189 8.541536 6.864674 6.119757 16 17 18 19 20 16 C 0.000000 17 C 2.366274 0.000000 18 C 6.619034 6.743655 0.000000 19 C 1.380350 2.780327 7.973317 0.000000 20 C 2.749455 1.388173 8.081402 2.420981 0.000000 21 C 3.410949 4.182109 6.837006 4.138415 4.803954 22 C 6.631847 7.218652 1.368581 7.985826 8.492444 23 C 2.357773 2.379777 8.595398 1.383271 1.382083 24 C 7.888216 7.715413 1.466497 9.231528 9.083698 25 C 4.525842 4.135300 7.347749 5.119611 4.765890 26 C 9.090139 9.062555 2.502853 10.451070 10.430071 27 C 8.092452 7.500854 2.474474 9.379745 8.865024 28 C 10.282506 10.052039 3.768516 11.633362 11.429456 29 C 9.408346 8.663605 3.750610 10.677090 10.014769 30 C 10.429851 9.878064 4.258802 11.740748 11.245819 31 C 11.772760 11.092742 5.685459 13.067606 12.448322 32 H 2.762513 3.831068 4.305351 3.980807 4.797321 33 H 4.117830 4.453438 3.631472 5.440120 5.703983 34 H 2.948166 4.200712 4.651658 4.234451 5.202656 35 H 4.557487 3.782318 4.045261 5.572658 4.940356 36 H 3.380821 2.936855 5.318461 4.155768 3.786754 37 H 4.559821 4.568877 4.300744 5.513342 5.517289 38 H 3.949193 2.842183 4.895812 4.994588 4.150749 39 H 3.343331 1.079621 6.517610 3.859906 2.142434 40 H 2.146503 3.859162 8.638091 1.078886 3.402940 41 H 3.828933 2.159408 8.837482 3.391526 1.079593 42 H 3.353574 4.695466 7.066282 4.017771 5.210556 43 H 7.544201 8.250284 2.210310 8.889867 9.512500 44 H 5.393350 4.648209 8.085636 5.858483 5.160365 45 H 9.206115 9.448420 2.733132 10.574064 10.794103 46 H 7.339169 6.553563 2.660360 8.577795 7.902012 47 H 11.206777 11.074431 4.640878 12.568393 12.452191 48 H 9.751120 8.751574 4.615184 10.961423 10.064451 21 22 23 24 25 21 C 0.000000 22 C 6.794586 0.000000 23 C 4.761424 8.801129 0.000000 24 C 7.896996 2.531792 9.738290 0.000000 25 C 2.087192 7.657334 5.202125 8.123195 0.000000 26 C 8.912048 3.017736 11.033346 1.399114 9.211176 27 C 8.142980 3.764975 9.692642 1.398731 8.033578 28 C 9.995623 4.397475 12.129860 2.417564 10.092359 29 C 9.314055 4.943838 10.918874 2.418326 9.025830 30 C 10.182067 5.202124 12.082432 2.792498 10.011548 31 C 11.437439 6.605329 13.347386 4.219174 11.125012 32 H 4.767327 4.221242 4.829637 5.677526 5.908299 33 H 3.238240 3.781104 6.088279 4.662738 3.880067 34 H 2.642304 4.406637 5.187402 5.938127 4.126742 35 H 6.316206 4.846666 5.701292 4.826436 6.494258 36 H 5.972405 5.788615 4.296456 6.344348 6.424827 37 H 6.863799 4.692707 5.909487 5.329462 7.510085 38 H 3.744393 5.590551 5.040063 5.600096 3.221369 39 H 4.667906 7.183009 3.362953 7.319140 4.212917 40 H 4.590194 8.503084 2.156423 9.959865 5.817812 41 H 5.634972 9.354037 2.137044 9.740904 5.273588 42 H 1.077114 6.822615 4.896022 8.239066 3.143602 43 H 7.510559 1.076283 9.768497 2.937854 8.441198 44 H 3.128074 8.504513 5.727131 8.733182 1.077063 45 H 8.999904 2.719124 11.276568 2.156636 9.517214 46 H 7.567314 4.027407 8.792790 2.139492 7.356045 47 H 10.826201 5.055286 13.115513 3.397026 10.980635 48 H 9.688351 5.882222 11.070250 3.398094 9.187903 26 27 28 29 30 26 C 0.000000 27 C 2.409095 0.000000 28 C 1.381126 2.782172 0.000000 29 C 2.782993 1.382010 2.421670 0.000000 30 C 2.404924 2.404244 1.399017 1.397783 0.000000 31 C 3.708784 3.708929 2.447011 2.446682 1.426677 32 H 6.798922 6.118389 8.060084 7.492802 8.367518 33 H 5.702960 5.017608 6.812997 6.248793 7.052809 34 H 6.926366 6.457383 8.164205 7.769388 8.540770 35 H 6.178781 4.575773 7.104297 5.757536 6.927792 36 H 7.654324 6.268992 8.695247 7.498578 8.630899 37 H 6.517427 5.458526 7.590760 6.699221 7.673543 38 H 6.893369 5.306199 7.759666 6.384628 7.541401 39 H 8.694883 6.927018 9.576572 7.997752 9.270381 40 H 11.122667 10.213502 12.353338 11.538139 12.548133 41 H 11.112811 9.389168 12.037408 10.459198 11.743946 42 H 9.189172 8.638983 10.351596 9.865122 10.663642 43 H 2.908084 4.307777 4.241074 5.305480 5.281290 44 H 9.823959 8.504165 10.603829 9.388790 10.407387 45 H 1.080621 3.394007 2.125333 3.863551 3.378814 46 H 3.383140 1.079584 3.861669 2.140834 3.386958 47 H 2.140117 3.862378 1.080218 3.399824 2.152151 48 H 3.863337 2.141622 3.399978 1.080356 2.150882 31 32 33 34 35 31 C 0.000000 32 H 9.764246 0.000000 33 H 8.371122 3.318627 0.000000 34 H 9.910798 2.561180 1.772613 0.000000 35 H 8.163241 3.051395 4.246436 4.686718 0.000000 36 H 9.900106 2.502384 4.719997 4.512773 1.770725 37 H 8.970856 2.478118 4.894917 4.821612 1.768287 38 H 8.714335 4.021780 2.545182 3.482324 3.454637 39 H 10.416934 4.278813 4.487999 4.651798 3.448866 40 H 13.901426 4.516183 6.118423 4.701594 6.455629 41 H 12.881965 5.766362 6.551579 6.204082 5.486738 42 H 11.964975 4.685949 3.630209 2.540512 6.708263 43 H 6.614180 5.154575 4.596359 5.166514 5.904798 44 H 11.433626 6.842565 4.767268 5.174722 7.103010 45 H 4.570259 6.834460 5.858450 6.893826 6.665222 46 H 4.584525 5.546376 4.580576 6.000831 3.685637 47 H 2.667771 8.937531 7.673753 8.976805 8.131883 48 H 2.667351 8.015419 6.768726 8.332176 5.953018 36 37 38 39 40 36 H 0.000000 37 H 1.767678 0.000000 38 H 3.935559 4.792842 0.000000 39 H 3.062278 4.609424 2.380732 0.000000 40 H 4.977124 6.181371 5.966349 4.938713 0.000000 41 H 4.436848 6.201846 4.705441 2.493247 4.286163 42 H 6.206879 6.988938 4.556942 5.337520 4.234205 43 H 6.830282 5.665706 6.565648 8.234462 9.341331 44 H 7.102166 8.264603 3.738221 4.568631 6.585421 45 H 7.989935 6.770234 7.381684 9.192344 11.158623 46 H 5.410893 4.802440 4.451679 5.925621 9.461388 47 H 9.690560 8.521905 8.767125 10.624948 13.251742 48 H 7.718416 7.075187 6.510544 7.982196 11.878151 41 42 43 44 45 41 H 0.000000 42 H 6.127804 0.000000 43 H 10.392916 7.469109 0.000000 44 H 5.467769 4.156336 9.292062 0.000000 45 H 11.550227 9.157780 2.244031 10.207088 0.000000 46 H 8.379033 8.122458 4.776646 7.799277 4.282110 47 H 13.082077 11.137356 4.688562 11.499677 2.448234 48 H 10.402869 10.324389 6.323718 9.442919 4.943874 46 47 48 46 H 0.000000 47 H 4.941885 0.000000 48 H 2.473587 4.291381 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900901 0.0620265 0.0603177 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3735151948 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3336993091 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125083.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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 212. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 3077 1891. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 212. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 3315 2912. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55927188 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 0.000000729 -0.000003212 -0.000002088 2 9 0.000000410 -0.000003353 -0.000000775 3 9 0.000000126 0.000000019 -0.000000514 4 8 -0.000000277 0.000001441 0.000000633 5 7 -0.000000210 -0.000001606 0.000002453 6 7 0.000000373 0.000000131 -0.000001530 7 7 -0.000001064 -0.000000247 0.000004329 8 7 -0.000001205 -0.000001846 0.000004905 9 7 -0.000000428 0.000004779 0.000000389 10 6 0.000000034 -0.000000210 0.000000030 11 6 0.000000464 -0.000000624 -0.000001863 12 6 -0.000000260 -0.000001669 0.000001382 13 6 0.000000076 -0.000000207 -0.000000250 14 6 0.000000587 0.000000989 -0.000003096 15 6 0.000000263 -0.000001097 -0.000001564 16 6 0.000000283 -0.000001721 -0.000000512 17 6 -0.000000179 0.000001413 0.000000135 18 6 0.000000440 -0.000000656 -0.000001104 19 6 0.000000184 -0.000001722 -0.000000682 20 6 -0.000000045 0.000001521 0.000000071 21 6 -0.000000467 -0.000003117 0.000003761 22 6 0.000000490 -0.000002487 -0.000001737 23 6 0.000000089 -0.000000026 -0.000000516 24 6 0.000000167 0.000000477 -0.000000939 25 6 -0.000000798 -0.000000747 0.000005144 26 6 0.000000265 -0.000000178 -0.000001075 27 6 -0.000000072 0.000002305 -0.000000563 28 6 0.000000035 0.000000868 -0.000000565 29 6 -0.000000254 0.000003432 -0.000000336 30 6 -0.000000164 0.000002683 -0.000000136 31 6 -0.000000088 0.000003940 -0.000000030 32 1 0.000000625 -0.000001814 -0.000002371 33 1 -0.000000274 -0.000001658 0.000001648 34 1 0.000000044 -0.000003184 0.000000810 35 1 0.000000421 0.000002212 -0.000002601 36 1 0.000000589 0.000001338 -0.000003184 37 1 0.000000907 0.000000720 -0.000004416 38 1 -0.000000486 0.000001381 0.000001910 39 1 -0.000000297 0.000002608 0.000000503 40 1 0.000000405 -0.000002918 -0.000000996 41 1 -0.000000235 0.000002774 0.000000265 42 1 -0.000000474 -0.000004248 0.000003219 43 1 0.000000558 -0.000003414 -0.000001731 44 1 -0.000001401 0.000000467 0.000006220 45 1 0.000000393 -0.000001603 -0.000001357 46 1 -0.000000075 0.000002857 -0.000000573 47 1 0.000000121 0.000000357 -0.000000742 48 1 -0.000000325 0.000004853 0.000000041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006220 RMS 0.000001822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000392 RMS 0.000000057 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= 1.23D-11 DEPred=-4.31D-12 R=-2.85D+00 Trust test=-2.85D+00 RLast= 2.11D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00089 0.00179 0.00325 0.00402 0.00619 Eigenvalues --- 0.00842 0.00995 0.01281 0.01450 0.01610 Eigenvalues --- 0.01777 0.01872 0.01938 0.02121 0.02124 Eigenvalues --- 0.02180 0.02189 0.02204 0.02229 0.02234 Eigenvalues --- 0.02239 0.02245 0.02256 0.02277 0.02286 Eigenvalues --- 0.02304 0.02316 0.02320 0.02334 0.02506 Eigenvalues --- 0.02542 0.02577 0.03239 0.03355 0.04036 Eigenvalues --- 0.04859 0.05008 0.05187 0.05320 0.05635 Eigenvalues --- 0.05673 0.05750 0.06028 0.06475 0.06644 Eigenvalues --- 0.07665 0.08179 0.08563 0.09428 0.12635 Eigenvalues --- 0.14708 0.15426 0.15586 0.15984 0.15988 Eigenvalues --- 0.16000 0.16002 0.16003 0.16008 0.16013 Eigenvalues --- 0.16037 0.16054 0.16091 0.16542 0.17242 Eigenvalues --- 0.18100 0.19802 0.20565 0.21876 0.22204 Eigenvalues --- 0.22636 0.22867 0.23137 0.23957 0.24100 Eigenvalues --- 0.24351 0.24635 0.24761 0.24976 0.25081 Eigenvalues --- 0.25269 0.25841 0.26561 0.27192 0.28017 Eigenvalues --- 0.28773 0.29508 0.29997 0.30661 0.32171 Eigenvalues --- 0.33233 0.33800 0.34289 0.34667 0.34963 Eigenvalues --- 0.35028 0.35069 0.35387 0.35493 0.35898 Eigenvalues --- 0.35939 0.35956 0.35994 0.36027 0.36056 Eigenvalues --- 0.36149 0.36294 0.36462 0.36511 0.36920 Eigenvalues --- 0.37687 0.41623 0.42240 0.42642 0.43010 Eigenvalues --- 0.43558 0.44989 0.45456 0.46453 0.46775 Eigenvalues --- 0.47075 0.47406 0.48015 0.48204 0.48357 Eigenvalues --- 0.48578 0.49707 0.50285 0.52052 0.52768 Eigenvalues --- 0.53657 0.53863 0.56004 0.57506 0.62015 Eigenvalues --- 0.65629 0.66360 1.28776 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-3.56779160D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.46682 0.53318 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000985 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29424 -0.00000 0.00000 -0.00000 0.00000 3.29424 R2 3.23197 -0.00000 -0.00000 -0.00000 -0.00000 3.23197 R3 2.55482 0.00000 0.00000 0.00000 0.00000 2.55482 R4 2.53272 -0.00000 0.00000 0.00000 0.00000 2.53272 R5 2.65782 -0.00000 0.00000 -0.00000 -0.00000 2.65782 R6 1.83609 -0.00000 -0.00000 -0.00000 -0.00000 1.83609 R7 2.55153 -0.00000 0.00000 -0.00000 -0.00000 2.55153 R8 2.73095 -0.00000 0.00000 -0.00000 -0.00000 2.73095 R9 2.53005 0.00000 -0.00000 0.00000 0.00000 2.53005 R10 2.44772 0.00000 -0.00000 0.00000 0.00000 2.44772 R11 2.59991 0.00000 0.00000 0.00000 0.00000 2.59991 R12 2.49500 -0.00000 -0.00000 -0.00000 -0.00000 2.49500 R13 2.49655 0.00000 -0.00000 0.00000 0.00000 2.49655 R14 2.55513 0.00000 0.00000 0.00000 0.00000 2.55514 R15 2.19128 -0.00000 0.00000 -0.00000 -0.00000 2.19128 R16 2.93565 0.00000 0.00000 0.00000 0.00000 2.93565 R17 2.91671 0.00000 -0.00000 -0.00000 -0.00000 2.91671 R18 2.88452 -0.00000 -0.00000 0.00000 -0.00000 2.88452 R19 2.88375 0.00000 -0.00000 0.00000 -0.00000 2.88375 R20 2.83490 -0.00000 -0.00000 0.00000 0.00000 2.83490 R21 2.06058 0.00000 -0.00000 -0.00000 -0.00000 2.06058 R22 2.05696 -0.00000 0.00000 -0.00000 -0.00000 2.05696 R23 2.05125 0.00000 -0.00000 0.00000 0.00000 2.05125 R24 2.62683 0.00000 -0.00000 0.00000 0.00000 2.62683 R25 2.63089 -0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 0.00000 -0.00000 0.00000 0.00000 2.05412 R27 2.05731 0.00000 -0.00000 -0.00000 -0.00000 2.05731 R28 2.05687 0.00000 -0.00000 0.00000 0.00000 2.05687 R29 2.60848 0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62327 -0.00000 -0.00000 -0.00000 -0.00000 2.62327 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58624 -0.00000 0.00000 -0.00000 -0.00000 2.58624 R33 2.77128 -0.00000 -0.00000 -0.00000 -0.00000 2.77128 R34 2.61400 0.00000 -0.00000 0.00000 0.00000 2.61400 R35 2.03880 0.00000 -0.00000 0.00000 0.00000 2.03880 R36 2.61176 -0.00000 0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 0.00000 -0.00000 0.00000 0.00000 2.03545 R39 2.03388 -0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64394 -0.00000 0.00000 -0.00000 -0.00000 2.64394 R41 2.64322 0.00000 -0.00000 0.00000 0.00000 2.64322 R42 2.03536 0.00000 -0.00000 0.00000 0.00000 2.03536 R43 2.60995 -0.00000 0.00000 -0.00000 -0.00000 2.60995 R44 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R45 2.61162 0.00000 0.00000 0.00000 0.00000 2.61162 R46 2.04012 0.00000 -0.00000 0.00000 0.00000 2.04012 R47 2.64376 0.00000 -0.00000 -0.00000 -0.00000 2.64376 R48 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64143 0.00000 -0.00000 0.00000 0.00000 2.64143 R50 2.04158 0.00000 -0.00000 0.00000 0.00000 2.04158 R51 2.69603 0.00000 -0.00000 0.00000 0.00000 2.69603 A1 1.56030 0.00000 -0.00000 0.00000 0.00000 1.56030 A2 1.86446 -0.00000 0.00000 0.00000 0.00000 1.86446 A3 2.09305 0.00000 -0.00000 0.00000 -0.00000 2.09305 A4 1.91283 0.00000 -0.00000 -0.00000 -0.00000 1.91283 A5 2.26839 -0.00000 0.00000 -0.00000 -0.00000 2.26839 A6 1.95332 0.00000 0.00000 0.00000 0.00000 1.95332 A7 1.79044 0.00000 -0.00000 0.00000 0.00000 1.79044 A8 1.79170 -0.00000 0.00000 -0.00000 -0.00000 1.79170 A9 1.87202 0.00000 -0.00000 -0.00000 -0.00000 1.87202 A10 1.89700 0.00000 -0.00000 0.00000 0.00000 1.89700 A11 1.92941 -0.00000 -0.00000 0.00000 0.00000 1.92941 A12 1.92145 -0.00000 0.00000 0.00000 0.00000 1.92145 A13 1.91215 -0.00000 0.00000 -0.00000 0.00000 1.91215 A14 1.93090 -0.00000 -0.00000 -0.00000 -0.00000 1.93090 A15 1.93901 0.00000 -0.00000 -0.00000 -0.00000 1.93901 A16 1.94823 -0.00000 0.00000 -0.00000 -0.00000 1.94823 A17 1.85396 -0.00000 0.00000 0.00000 0.00000 1.85396 A18 1.92368 -0.00000 0.00000 -0.00000 -0.00000 1.92368 A19 1.91271 -0.00000 -0.00000 -0.00000 -0.00000 1.91271 A20 1.88398 0.00000 0.00000 0.00000 0.00000 1.88398 A21 1.92838 -0.00000 -0.00000 -0.00000 -0.00000 1.92838 A22 1.90165 0.00000 -0.00000 -0.00000 -0.00000 1.90165 A23 1.88102 0.00000 -0.00000 0.00000 0.00000 1.88102 A24 1.89118 0.00000 0.00000 0.00000 0.00000 1.89118 A25 1.95426 -0.00000 0.00000 0.00000 0.00000 1.95426 A26 1.90677 -0.00000 0.00000 -0.00000 -0.00000 1.90677 A27 2.13823 -0.00000 -0.00000 0.00000 -0.00000 2.13823 A28 2.11114 0.00000 0.00000 -0.00000 0.00000 2.11114 A29 2.03381 0.00000 0.00000 -0.00000 -0.00000 2.03381 A30 1.91715 -0.00000 0.00000 0.00000 0.00000 1.91715 A31 1.93000 -0.00000 0.00000 0.00000 0.00000 1.93000 A32 1.92166 0.00000 0.00000 -0.00000 -0.00000 1.92166 A33 1.90157 0.00000 -0.00000 0.00000 0.00000 1.90157 A34 1.89802 0.00000 -0.00000 -0.00000 -0.00000 1.89802 A35 1.89490 0.00000 -0.00000 0.00000 -0.00000 1.89490 A36 1.98687 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000040 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-5.359619D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746894 -1.564119 2.599598 2 9 0 -3.557591 -0.955831 1.729729 3 9 0 -6.923193 -0.957235 -1.512992 4 8 0 -0.782841 0.323496 -1.210046 5 7 0 -2.190913 1.985914 0.815899 6 7 0 1.565313 -1.041172 0.233474 7 7 0 -1.983125 2.729352 -0.291888 8 7 0 -3.806843 3.454470 0.811465 9 7 0 8.667549 0.760186 -1.745547 10 6 0 -1.504057 -0.181382 -0.113201 11 6 0 -0.862952 -1.542762 0.272714 12 6 0 -1.381226 0.814030 1.059969 13 6 0 -2.968625 -0.393986 -0.487100 14 6 0 -0.774570 -2.470485 -0.935691 15 6 0 0.493558 -1.360718 0.886904 16 6 0 -3.929622 -0.773408 0.442838 17 6 0 -3.407215 -0.212885 -1.795948 18 6 0 2.658500 -0.932425 1.061716 19 6 0 -5.260531 -0.969406 0.133590 20 6 0 -4.733926 -0.399033 -2.159554 21 6 0 -3.286728 2.421429 1.449949 22 6 0 2.399191 -1.179544 2.382588 23 6 0 -5.637087 -0.774507 -1.183095 24 6 0 3.955961 -0.572925 0.480365 25 6 0 -2.977238 3.597041 -0.246672 26 6 0 5.120936 -0.527751 1.253871 27 6 0 4.037551 -0.266595 -0.881969 28 6 0 6.333090 -0.184556 0.687824 29 6 0 5.244999 0.077217 -1.459737 30 6 0 6.401474 0.120407 -0.675836 31 6 0 7.651565 0.473526 -1.265741 32 1 0 -1.516163 -1.984543 1.025801 33 1 0 -0.338957 1.115955 1.145665 34 1 0 -1.705555 0.376904 1.999112 35 1 0 -0.101740 -2.047454 -1.677247 36 1 0 -1.756311 -2.606960 -1.386014 37 1 0 -0.393773 -3.444122 -0.632797 38 1 0 -1.027187 1.259527 -1.300490 39 1 0 -2.679515 0.075311 -2.539572 40 1 0 -5.971721 -1.259412 0.891284 41 1 0 -5.066857 -0.257669 -3.176753 42 1 0 -3.654099 1.967701 2.355125 43 1 0 3.073913 -1.158340 3.220851 44 1 0 -3.099297 4.356420 -1.000668 45 1 0 5.085758 -0.766877 2.307115 46 1 0 3.138022 -0.301580 -1.477893 47 1 0 7.227689 -0.153315 1.292462 48 1 0 5.299094 0.312928 -2.512678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433427 0.000000 3 F 8.724215 4.673598 0.000000 4 O 4.518469 4.240069 6.279806 0.000000 5 N 4.941156 3.369978 6.039895 2.975021 0.000000 6 N 2.557699 5.337622 8.666713 3.075695 4.859187 7 N 5.852144 4.488480 6.283812 2.841098 1.350211 8 N 7.008579 4.511772 5.880295 4.799384 2.183554 9 N 9.328421 12.824831 15.686772 9.475618 11.223618 10 C 3.786558 2.865862 5.650521 1.406457 2.456047 11 C 2.829566 3.119048 6.344928 2.384935 3.809210 12 C 3.543296 2.884016 6.361674 2.398260 1.445155 13 C 4.970110 2.361543 4.124113 2.411448 2.822511 14 C 3.954064 4.140513 6.358362 2.807431 4.993354 15 C 1.743236 4.157654 7.805798 2.977074 4.290847 16 C 5.210244 1.351953 3.580576 3.719872 3.282703 17 C 6.197037 3.606242 3.605027 2.741956 3.624341 18 C 2.533447 6.251926 9.921621 4.310576 5.665150 19 C 6.521045 2.334063 2.340048 4.850428 4.315324 20 C 7.351622 4.101258 2.350004 4.127310 4.583471 21 C 5.785879 3.399636 5.780853 4.212641 1.338845 22 C 1.710285 5.996625 10.106027 5.029063 5.791691 23 C 7.462404 3.583536 1.340257 4.976951 4.846856 24 C 3.971362 7.626335 11.066939 5.110509 6.666655 25 C 6.971942 4.997160 6.157561 4.057038 2.084010 26 C 4.692257 8.702098 12.365315 6.453688 7.744253 27 C 4.963194 8.061154 11.000595 4.867446 6.837420 28 C 6.063304 9.975269 13.459928 7.382175 8.796929 29 C 6.277350 9.419420 12.212200 6.038035 8.007149 30 C 6.748360 10.301844 13.394360 7.207011 8.918211 31 C 8.171126 11.690212 14.646903 8.435924 10.173244 32 H 2.788373 2.391902 6.061089 3.296030 4.032849 33 H 3.236632 3.872083 7.397211 2.524757 2.072513 34 H 3.184755 2.297560 6.429505 3.339603 2.055353 35 H 4.386934 4.974136 6.909976 2.510693 5.181551 36 H 4.820649 3.959633 5.425346 3.092925 5.111927 37 H 3.909464 4.667211 7.042206 3.831388 5.900315 38 H 5.131377 4.526917 6.302545 0.971617 2.522102 39 H 6.390546 4.478974 4.486515 2.329508 3.892085 40 H 6.939091 2.573554 2.603296 5.817703 4.983206 41 H 8.298961 5.180626 2.589107 4.749577 5.407957 42 H 5.648209 2.991232 5.848465 4.863946 2.123785 43 H 2.442463 6.800095 11.063084 6.058320 6.586996 44 H 7.925142 5.990418 6.566550 4.655564 3.121599 45 H 4.421185 8.664673 12.603347 6.928189 7.921586 46 H 4.892589 7.453060 10.082616 3.979401 6.236317 47 H 6.760153 10.823932 14.448679 8.405861 9.670236 48 H 7.097970 9.901950 12.328705 6.219879 8.365315 6 7 8 9 10 6 N 0.000000 7 N 5.204255 0.000000 8 N 7.028865 2.251474 0.000000 9 N 7.589675 10.928293 13.015680 0.000000 10 C 3.206316 2.955302 4.401960 10.344693 0.000000 11 C 2.479839 4.452474 5.824867 10.010364 1.553481 12 C 3.578682 2.420383 3.594064 10.433201 1.543458 13 C 4.636235 3.280939 4.147227 11.760796 1.526420 14 C 2.980761 5.377117 6.881303 10.012328 2.539416 15 C 1.295276 4.924650 6.456405 8.845460 2.526165 16 C 5.505438 4.074064 4.245693 12.877486 2.557936 17 C 5.434211 3.598192 4.517499 12.114013 2.540598 18 C 1.375815 6.065108 7.817169 6.845021 4.389918 19 C 6.826952 4.960165 4.705677 14.160298 3.846164 20 C 6.768999 4.565290 4.953374 13.457887 3.829750 21 C 6.083726 2.197315 1.321118 12.485017 3.520792 22 C 2.309369 6.452672 7.902997 7.752184 4.739265 23 C 7.345226 5.140303 5.021185 14.397716 4.310267 24 C 2.448552 6.839163 8.751609 5.378748 5.506126 25 C 6.509864 1.320299 1.352119 12.078718 4.057654 26 C 3.734604 7.966540 9.785655 4.820141 6.773433 27 C 2.820664 6.750736 8.845822 4.820469 5.595328 28 C 4.865380 8.866235 10.773859 3.501932 7.877978 29 C 4.202124 7.787392 9.924719 3.501711 6.886930 30 C 5.056141 8.789511 10.841484 2.586251 7.931271 31 C 6.448598 9.943057 12.020645 1.159574 9.251090 32 H 3.318618 4.916825 5.905592 10.905131 2.132806 33 H 3.018532 2.715308 4.196019 9.465877 2.150648 34 H 3.978316 3.295412 3.911180 11.034975 2.194117 35 H 2.728099 5.317584 7.084676 9.208036 2.809796 36 H 4.013430 5.452044 6.765688 10.960100 2.750839 37 H 3.219101 6.383889 7.831060 10.050969 3.485424 38 H 3.790425 2.022741 4.123665 9.717784 1.926987 39 H 5.191810 3.546967 4.890709 11.395410 2.708296 40 H 7.568833 5.763596 5.187846 15.011325 4.704377 41 H 7.498614 5.172441 5.592271 13.846237 4.699437 42 H 6.387252 3.221637 2.148650 13.042109 3.915849 43 H 3.348734 7.281972 8.627164 7.722345 5.747013 44 H 7.239869 2.096559 2.144286 12.326654 4.891220 45 H 4.094967 8.303466 9.956661 5.620073 7.044601 46 H 2.439096 6.067891 8.220719 5.636901 4.840013 47 H 5.828572 9.780543 11.619310 3.483845 8.844211 48 H 4.828670 7.987598 10.190059 3.483535 7.230816 11 12 13 14 15 11 C 0.000000 12 C 2.538277 0.000000 13 C 2.516121 2.524393 0.000000 14 C 1.526016 3.890852 3.054007 0.000000 15 C 1.500162 2.876508 3.848268 2.482254 0.000000 16 C 3.166278 3.065148 1.390058 3.838589 4.484043 17 C 3.538532 3.649033 1.392207 3.573180 4.871472 18 C 3.660008 4.401079 5.861167 4.259253 2.213814 19 C 4.436980 4.368962 2.443194 4.849788 5.816368 20 C 4.712588 4.803899 2.431752 4.633061 6.126364 21 C 4.793265 2.523243 3.432188 5.994418 5.377008 22 C 3.901931 4.473836 6.137235 4.769723 2.429266 23 C 5.049947 5.066275 2.783863 5.155737 6.497179 24 C 4.919921 5.544831 6.994132 5.289978 3.574091 25 C 5.581894 3.464060 3.998272 6.491638 6.157174 26 C 6.148156 6.641994 8.275860 6.582203 4.716050 27 C 5.193922 5.856793 7.018451 5.293064 4.109247 28 C 7.334852 7.787576 9.377964 7.640687 5.960128 29 C 6.552312 7.127319 8.284424 6.557486 5.490954 30 C 7.512507 8.004033 9.386105 7.633862 6.288033 31 C 8.884214 9.333604 10.683973 8.931734 7.696453 32 H 1.090410 2.802033 2.632183 2.152568 2.108892 33 H 2.846996 1.088497 3.443979 4.169455 2.625632 34 H 2.715796 1.085477 2.893245 4.193737 3.015366 35 H 2.153254 4.161433 3.517020 1.086995 2.720451 36 H 2.163790 4.222168 2.678620 1.088683 3.432373 37 H 2.157602 4.687470 3.994298 1.088448 2.727163 38 H 3.217883 2.428081 2.676731 3.756312 3.736715 39 H 3.718470 3.897173 2.125198 3.561226 4.885827 40 H 5.153877 5.039868 3.415772 5.640472 6.466074 41 H 5.587764 5.716837 3.414000 5.323781 6.974829 42 H 4.944723 2.859080 3.758415 6.230462 5.516983 43 H 4.933375 5.329908 7.130596 5.814584 3.485183 44 H 6.436078 4.443705 4.779873 7.212157 7.011220 45 H 6.334661 6.773221 8.533450 6.910971 4.843341 46 H 4.540149 5.301785 6.187192 4.506274 3.702327 47 H 8.272177 8.666212 10.353240 8.623810 6.853527 48 H 7.012332 7.592205 8.541537 6.864668 6.119757 16 17 18 19 20 16 C 0.000000 17 C 2.366274 0.000000 18 C 6.619037 6.743654 0.000000 19 C 1.380351 2.780327 7.973320 0.000000 20 C 2.749455 1.388173 8.081402 2.420981 0.000000 21 C 3.410948 4.182101 6.837017 4.138413 4.803946 22 C 6.631851 7.218652 1.368580 7.985830 8.492444 23 C 2.357773 2.379777 8.595399 1.383271 1.382083 24 C 7.888220 7.715412 1.466497 9.231531 9.083696 25 C 4.525846 4.135296 7.347753 5.119616 4.765887 26 C 9.090144 9.062554 2.502853 10.451074 10.430069 27 C 8.092455 7.500852 2.474474 9.379746 8.865020 28 C 10.282511 10.052038 3.768516 11.633366 11.429454 29 C 9.408349 8.663602 3.750610 10.677091 10.014765 30 C 10.429855 9.878062 4.258802 11.740750 11.245816 31 C 11.772764 11.092740 5.685459 13.067608 12.448319 32 H 2.762513 3.831072 4.305352 3.980808 4.797325 33 H 4.117831 4.453437 3.631481 5.440121 5.703982 34 H 2.948165 4.200711 4.651670 4.234451 5.202654 35 H 4.557481 3.782314 4.045260 5.572651 4.940350 36 H 3.380813 2.936857 5.318459 4.155759 3.786753 37 H 4.559817 4.568878 4.300740 5.513338 5.517289 38 H 3.949195 2.842183 4.895811 4.994590 4.150750 39 H 3.343331 1.079621 6.517608 3.859906 2.142434 40 H 2.146503 3.859162 8.638095 1.078887 3.402940 41 H 3.828933 2.159408 8.837480 3.391526 1.079593 42 H 3.353570 4.695456 7.066297 4.017765 5.210545 43 H 7.544205 8.250283 2.210310 8.889872 9.512500 44 H 5.393355 4.648207 8.085638 5.858489 5.160364 45 H 9.206121 9.448419 2.733132 10.574069 10.794103 46 H 7.339170 6.553560 2.660361 8.577794 7.902008 47 H 11.206782 11.074430 4.640878 12.568398 12.452190 48 H 9.751122 8.751571 4.615184 10.961422 10.064446 21 22 23 24 25 21 C 0.000000 22 C 6.794593 0.000000 23 C 4.761419 8.801131 0.000000 24 C 7.897012 2.531792 9.738290 0.000000 25 C 2.087192 7.657333 5.202126 8.123204 0.000000 26 C 8.912066 3.017736 11.033347 1.399114 9.211186 27 C 8.142996 3.764975 9.692640 1.398731 8.033589 28 C 9.995644 4.397475 12.129861 2.417564 10.092371 29 C 9.314074 4.943838 10.918872 2.418326 9.025845 30 C 10.182088 5.202125 12.082431 2.792498 10.011563 31 C 11.437462 6.605329 13.347385 4.219174 11.125029 32 H 4.767326 4.221242 4.829640 5.677526 5.908300 33 H 3.238241 3.781104 6.088279 4.662752 3.880066 34 H 2.642304 4.406645 5.187401 5.938142 4.126742 35 H 6.316203 4.846667 5.701284 4.826433 6.494255 36 H 5.972400 5.788616 4.296450 6.344345 6.424826 37 H 6.863797 4.692707 5.909485 5.329454 7.510083 38 H 3.744390 5.590545 5.040065 5.600097 3.221366 39 H 4.667896 7.183006 3.362953 7.319137 4.212910 40 H 4.590195 8.503090 2.156423 9.959869 5.817819 41 H 5.634962 9.354036 2.137044 9.740900 5.273583 42 H 1.077114 6.822626 4.896013 8.239085 3.143603 43 H 7.510566 1.076283 9.768500 2.937854 8.441196 44 H 3.128074 8.504510 5.727134 8.733188 1.077064 45 H 8.999920 2.719124 11.276570 2.156636 9.517222 46 H 7.567328 4.027407 8.792787 2.139492 7.356055 47 H 10.826222 5.055286 13.115515 3.397026 10.980648 48 H 9.688371 5.882222 11.070246 3.398094 9.187918 26 27 28 29 30 26 C 0.000000 27 C 2.409095 0.000000 28 C 1.381126 2.782172 0.000000 29 C 2.782993 1.382010 2.421670 0.000000 30 C 2.404923 2.404244 1.399017 1.397784 0.000000 31 C 3.708785 3.708929 2.447011 2.446682 1.426677 32 H 6.798922 6.118388 8.060084 7.492801 8.367518 33 H 5.702974 5.017626 6.813014 6.248813 7.052829 34 H 6.926382 6.457399 8.164223 7.769405 8.540788 35 H 6.178778 4.575769 7.104294 5.757531 6.927787 36 H 7.654321 6.268988 8.695243 7.498573 8.630894 37 H 6.517419 5.458516 7.590751 6.699210 7.673533 38 H 6.893369 5.306203 7.759668 6.384633 7.541405 39 H 8.694880 6.927014 9.576569 7.997748 9.270378 40 H 11.122672 10.213504 12.353343 11.538141 12.548136 41 H 11.112808 9.389162 12.037404 10.459191 11.743941 42 H 9.189194 8.639002 10.351621 9.865144 10.663666 43 H 2.908084 4.307777 4.241075 5.305480 5.281290 44 H 9.823966 8.504174 10.603839 9.388802 10.407400 45 H 1.080621 3.394007 2.125333 3.863551 3.378813 46 H 3.383140 1.079584 3.861669 2.140834 3.386958 47 H 2.140117 3.862378 1.080218 3.399824 2.152151 48 H 3.863337 2.141622 3.399978 1.080356 2.150882 31 32 33 34 35 31 C 0.000000 32 H 9.764246 0.000000 33 H 8.371143 3.318624 0.000000 34 H 9.910817 2.561178 1.772613 0.000000 35 H 8.163235 3.051395 4.246440 4.686720 0.000000 36 H 9.900100 2.502384 4.719999 4.512771 1.770725 37 H 8.970844 2.478119 4.894918 4.821613 1.768287 38 H 8.714341 4.021780 2.545181 3.482324 3.454638 39 H 10.416930 4.278817 4.487998 4.651796 3.448864 40 H 13.901430 4.516183 6.118424 4.701594 6.455621 41 H 12.881959 5.766366 6.551578 6.204080 5.486733 42 H 11.965002 4.685948 3.630211 2.540513 6.708259 43 H 6.614181 5.154576 4.596357 5.166521 5.904799 44 H 11.433641 6.842565 4.767267 5.174722 7.103007 45 H 4.570259 6.834460 5.858461 6.893841 6.665220 46 H 4.584525 5.546375 4.580594 6.000845 3.685631 47 H 2.667771 8.937531 7.673769 8.976823 8.131880 48 H 2.667351 8.015418 6.768747 8.332193 5.953012 36 37 38 39 40 36 H 0.000000 37 H 1.767678 0.000000 38 H 3.935564 4.792843 0.000000 39 H 3.062284 4.609427 2.380731 0.000000 40 H 4.977113 6.181366 5.966351 4.938713 0.000000 41 H 4.436849 6.201847 4.705442 2.493247 4.286163 42 H 6.206871 6.988936 4.556940 5.337510 4.234201 43 H 6.830283 5.665708 6.565640 8.234458 9.341338 44 H 7.102166 8.264602 3.738218 4.568625 6.585429 45 H 7.989933 6.770228 7.381682 9.192341 11.158630 46 H 5.410889 4.802430 4.451684 5.925618 9.461388 47 H 9.690556 8.521896 8.767126 10.624945 13.251748 48 H 7.718410 7.075175 6.510551 7.982192 11.878151 41 42 43 44 45 41 H 0.000000 42 H 6.127792 0.000000 43 H 10.392915 7.469121 0.000000 44 H 5.467765 4.156337 9.292057 0.000000 45 H 11.550226 9.157802 2.244032 10.207093 0.000000 46 H 8.379027 8.122473 4.776646 7.799285 4.282110 47 H 13.082073 11.137382 4.688562 11.499687 2.448234 48 H 10.402861 10.324410 6.323718 9.442932 4.943874 46 47 48 46 H 0.000000 47 H 4.941885 0.000000 48 H 2.473587 4.291381 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900902 0.0620264 0.0603177 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3732390687 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3334231817 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125083.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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2913. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 1612 988. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 238. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 2327 2220. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55927188 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 0.000000587 -0.000003298 -0.000002002 2 9 0.000000388 -0.000003305 -0.000000875 3 9 0.000000122 0.000000029 -0.000000522 4 8 -0.000000214 0.000001327 0.000000637 5 7 -0.000000726 -0.000001765 0.000003197 6 7 0.000000262 0.000000136 -0.000001352 7 7 -0.000000682 -0.000000193 0.000003759 8 7 -0.000000780 -0.000002389 0.000005154 9 7 -0.000000381 0.000004815 0.000000358 10 6 0.000000045 -0.000000350 0.000000002 11 6 0.000000409 -0.000000573 -0.000001831 12 6 -0.000000134 -0.000001855 0.000001326 13 6 -0.000000009 -0.000000208 -0.000000052 14 6 0.000000612 0.000001003 -0.000003102 15 6 0.000000564 -0.000001011 -0.000001761 16 6 0.000000186 -0.000001730 -0.000000560 17 6 -0.000000085 0.000001405 0.000000182 18 6 0.000000217 -0.000000670 -0.000001502 19 6 0.000000365 -0.000001668 -0.000000672 20 6 -0.000000150 0.000001502 -0.000000005 21 6 -0.000000645 -0.000002775 0.000003668 22 6 0.000000538 -0.000002493 -0.000001578 23 6 0.000000049 -0.000000059 -0.000000365 24 6 0.000000214 0.000000500 -0.000001020 25 6 -0.000001280 -0.000000374 0.000005214 26 6 0.000000220 -0.000000225 -0.000001002 27 6 0.000000005 0.000002343 -0.000000628 28 6 0.000000119 0.000000913 -0.000000754 29 6 -0.000000127 0.000003437 -0.000000149 30 6 -0.000000093 0.000002760 -0.000000376 31 6 -0.000000435 0.000003819 0.000000171 32 1 0.000000634 -0.000001797 -0.000002378 33 1 -0.000000226 -0.000001612 0.000001653 34 1 0.000000039 -0.000003148 0.000000746 35 1 0.000000402 0.000002195 -0.000002575 36 1 0.000000608 0.000001336 -0.000003176 37 1 0.000000901 0.000000732 -0.000004422 38 1 -0.000000516 0.000001458 0.000001905 39 1 -0.000000253 0.000002609 0.000000451 40 1 0.000000414 -0.000002896 -0.000001029 41 1 -0.000000244 0.000002772 0.000000214 42 1 -0.000000320 -0.000004135 0.000002954 43 1 0.000000624 -0.000003410 -0.000001651 44 1 -0.000001341 0.000000419 0.000006198 45 1 0.000000394 -0.000001629 -0.000001326 46 1 -0.000000069 0.000002859 -0.000000528 47 1 0.000000142 0.000000341 -0.000000702 48 1 -0.000000349 0.000004857 0.000000104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006198 RMS 0.000001821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000197 RMS 0.000000037 Search for a local minimum. Step number 72 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 72 DE= -4.87D-11 DEPred=-5.36D-12 R= 9.08D+00 Trust test= 9.08D+00 RLast= 2.55D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00093 0.00242 0.00306 0.00378 0.00639 Eigenvalues --- 0.00822 0.00989 0.01225 0.01447 0.01611 Eigenvalues --- 0.01759 0.01872 0.01947 0.02121 0.02124 Eigenvalues --- 0.02180 0.02185 0.02197 0.02229 0.02233 Eigenvalues --- 0.02240 0.02244 0.02256 0.02276 0.02286 Eigenvalues --- 0.02304 0.02316 0.02321 0.02334 0.02497 Eigenvalues --- 0.02539 0.02581 0.03245 0.03347 0.03980 Eigenvalues --- 0.04807 0.04999 0.05198 0.05324 0.05627 Eigenvalues --- 0.05670 0.05750 0.06026 0.06465 0.06609 Eigenvalues --- 0.07652 0.08241 0.08621 0.09393 0.12610 Eigenvalues --- 0.14312 0.15426 0.15591 0.15986 0.15989 Eigenvalues --- 0.15996 0.16002 0.16003 0.16006 0.16012 Eigenvalues --- 0.16034 0.16055 0.16086 0.16539 0.17258 Eigenvalues --- 0.17939 0.19863 0.20232 0.21867 0.22200 Eigenvalues --- 0.22391 0.22867 0.23129 0.23850 0.24093 Eigenvalues --- 0.24338 0.24697 0.24749 0.24971 0.25078 Eigenvalues --- 0.25280 0.25869 0.26512 0.26859 0.27766 Eigenvalues --- 0.28713 0.29501 0.29781 0.30551 0.31842 Eigenvalues --- 0.33270 0.33771 0.34247 0.34675 0.34965 Eigenvalues --- 0.35019 0.35073 0.35379 0.35475 0.35866 Eigenvalues --- 0.35936 0.35950 0.35989 0.36025 0.36069 Eigenvalues --- 0.36152 0.36330 0.36458 0.36505 0.36945 Eigenvalues --- 0.37730 0.41587 0.42262 0.42713 0.43006 Eigenvalues --- 0.43545 0.44768 0.45403 0.46422 0.46712 Eigenvalues --- 0.47103 0.47396 0.47999 0.48197 0.48354 Eigenvalues --- 0.48590 0.49875 0.50254 0.51948 0.52582 Eigenvalues --- 0.53610 0.53922 0.56050 0.57459 0.61390 Eigenvalues --- 0.65596 0.66387 1.28639 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-1.41521428D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.30381137D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003506 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29424 0.00000 0.00000 -0.00000 -0.00000 3.29424 R2 3.23197 0.00000 0.00000 0.00000 0.00000 3.23197 R3 2.55482 -0.00000 0.00000 -0.00000 -0.00000 2.55482 R4 2.53272 -0.00000 0.00000 -0.00000 -0.00000 2.53272 R5 2.65782 -0.00000 0.00000 0.00000 0.00000 2.65782 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55153 0.00000 0.00000 0.00000 0.00000 2.55153 R8 2.73095 0.00000 0.00000 -0.00000 -0.00000 2.73095 R9 2.53005 -0.00000 0.00000 -0.00000 -0.00000 2.53005 R10 2.44772 -0.00000 0.00000 0.00000 0.00000 2.44772 R11 2.59991 -0.00000 0.00000 -0.00000 -0.00000 2.59991 R12 2.49500 0.00000 0.00000 0.00000 0.00000 2.49500 R13 2.49655 -0.00000 0.00000 -0.00000 -0.00000 2.49655 R14 2.55514 -0.00000 0.00000 -0.00000 -0.00000 2.55513 R15 2.19128 0.00000 0.00000 0.00000 0.00000 2.19128 R16 2.93565 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0.00000 0.00000 0.00000 0.00000 0.00059 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00142 0.00000 0.00000 -0.00000 -0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000209 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-6.956030D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746891 -1.564156 2.599594 2 9 0 -3.557584 -0.955798 1.729740 3 9 0 -6.923203 -0.957221 -1.512963 4 8 0 -0.782842 0.323469 -1.210067 5 7 0 -2.190888 1.985914 0.815876 6 7 0 1.565307 -1.041179 0.233476 7 7 0 -1.983109 2.729339 -0.291923 8 7 0 -3.806803 3.454486 0.811451 9 7 0 8.667528 0.760250 -1.745526 10 6 0 -1.504054 -0.181394 -0.113213 11 6 0 -0.862957 -1.542775 0.272713 12 6 0 -1.381207 0.814028 1.059948 13 6 0 -2.968625 -0.393991 -0.487101 14 6 0 -0.774579 -2.470507 -0.935686 15 6 0 0.493552 -1.360735 0.886903 16 6 0 -3.929621 -0.773390 0.442848 17 6 0 -3.407220 -0.212907 -1.795949 18 6 0 2.658494 -0.932439 1.061718 19 6 0 -5.260533 -0.969382 0.133610 20 6 0 -4.733935 -0.399049 -2.159546 21 6 0 -3.286689 2.421447 1.449938 22 6 0 2.399186 -1.179576 2.382587 23 6 0 -5.637094 -0.774500 -1.183076 24 6 0 3.955952 -0.572926 0.480370 25 6 0 -2.977212 3.597039 -0.246700 26 6 0 5.120934 -0.527789 1.253870 27 6 0 4.037533 -0.266543 -0.881952 28 6 0 6.333085 -0.184578 0.687827 29 6 0 5.244979 0.077286 -1.459715 30 6 0 6.401459 0.120439 -0.675822 31 6 0 7.651547 0.473576 -1.265723 32 1 0 -1.516172 -1.984547 1.025801 33 1 0 -0.338935 1.115945 1.145633 34 1 0 -1.705531 0.376911 1.999097 35 1 0 -0.101744 -2.047486 -1.677243 36 1 0 -1.756320 -2.606979 -1.386011 37 1 0 -0.393791 -3.444145 -0.632784 38 1 0 -1.027184 1.259500 -1.300519 39 1 0 -2.679522 0.075272 -2.539582 40 1 0 -5.971722 -1.259370 0.891312 41 1 0 -5.066870 -0.257699 -3.176745 42 1 0 -3.654051 1.967731 2.355123 43 1 0 3.073909 -1.158378 3.220850 44 1 0 -3.099276 4.356411 -1.000703 45 1 0 5.085763 -0.766960 2.307104 46 1 0 3.137999 -0.301500 -1.477869 47 1 0 7.227689 -0.153366 1.292458 48 1 0 5.299066 0.313038 -2.512647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433424 0.000000 3 F 8.724210 4.673598 0.000000 4 O 4.518487 4.240068 6.279805 0.000000 5 N 4.941173 3.369967 6.039896 2.975023 0.000000 6 N 2.557699 5.337612 8.666712 3.075692 4.859164 7 N 5.852168 4.488466 6.283805 2.841099 1.350211 8 N 7.008592 4.511759 5.880308 4.799391 2.183554 9 N 9.328420 12.824807 15.686768 9.475599 11.223557 10 C 3.786569 2.865861 5.650521 1.406457 2.456048 11 C 2.829566 3.119052 6.344927 2.384936 3.809209 12 C 3.543313 2.884012 6.361676 2.398260 1.445155 13 C 4.970114 2.361542 4.124113 2.411447 2.822512 14 C 3.954055 4.140526 6.358370 2.807429 4.993355 15 C 1.743236 4.157650 7.805796 2.977080 4.290842 16 C 5.210243 1.351952 3.580576 3.719872 3.282698 17 C 6.197040 3.606241 3.605027 2.741956 3.624349 18 C 2.533447 6.251914 9.921619 4.310580 5.665133 19 C 6.521041 2.334063 2.340048 4.850428 4.315319 20 C 7.351621 4.101257 2.350004 4.127310 4.583478 21 C 5.785889 3.399626 5.780867 4.212646 1.338844 22 C 1.710285 5.996616 10.106023 5.029076 5.791692 23 C 7.462400 3.583536 1.340257 4.976950 4.846858 24 C 3.971362 7.626319 11.066937 5.110506 6.666623 25 C 6.971963 4.997146 6.157561 4.057043 2.084010 26 C 4.692258 8.702087 12.365315 6.453695 7.744241 27 C 4.963194 8.061130 11.000589 4.867421 6.837354 28 C 6.063304 9.975254 13.459927 7.382176 8.796905 29 C 6.277349 9.419395 12.212194 6.038009 8.007077 30 C 6.748359 10.301823 13.394357 7.206998 8.918161 31 C 8.171126 11.690189 14.646899 8.435908 10.173187 32 H 2.788369 2.391907 6.061082 3.296030 4.032849 33 H 3.236660 3.872080 7.397212 2.524755 2.072514 34 H 3.184763 2.297556 6.429508 3.339602 2.055353 35 H 4.386926 4.974147 6.909991 2.510692 5.181552 36 H 4.820642 3.959653 5.425357 3.092918 5.111929 37 H 3.909447 4.667224 7.042211 3.831387 5.900315 38 H 5.131399 4.526912 6.302541 0.971617 2.522105 39 H 6.390552 4.478974 4.486516 2.329508 3.892096 40 H 6.939084 2.573554 2.603296 5.817702 4.983199 41 H 8.298960 5.180626 2.589107 4.749577 5.407966 42 H 5.648211 2.991226 5.848487 4.863951 2.123785 43 H 2.442464 6.800085 11.063079 6.058335 6.586999 44 H 7.925166 5.990403 6.566546 4.655569 3.121599 45 H 4.421186 8.664667 12.603348 6.928206 7.921599 46 H 4.892587 7.453032 10.082608 3.979358 6.236229 47 H 6.760154 10.823920 14.448680 8.405868 9.670225 48 H 7.097969 9.901921 12.328698 6.219841 8.365225 6 7 8 9 10 6 N 0.000000 7 N 5.204239 0.000000 8 N 7.028843 2.251474 0.000000 9 N 7.589673 10.928236 13.015606 0.000000 10 C 3.206306 2.955300 4.401964 10.344671 0.000000 11 C 2.479839 4.452473 5.824869 10.010363 1.553481 12 C 3.578657 2.420384 3.594063 10.433151 1.543458 13 C 4.636229 3.280934 4.147235 11.760781 1.526420 14 C 2.980769 5.377116 6.881310 10.012344 2.539416 15 C 1.295276 4.924651 6.456401 8.845459 2.526165 16 C 5.505432 4.074054 4.245691 12.877469 2.557936 17 C 5.434209 3.598194 4.517519 12.114005 2.540598 18 C 1.375815 6.065100 7.817149 6.845021 4.389913 19 C 6.826948 4.960154 4.705678 14.160285 3.846164 20 C 6.768998 4.565291 4.953396 13.457883 3.829750 21 C 6.083701 2.197316 1.321118 12.484946 3.520797 22 C 2.309370 6.452684 7.902993 7.752184 4.739269 23 C 7.345224 5.140297 5.021198 14.397709 4.310267 24 C 2.448551 6.839140 8.751573 5.378747 5.506115 25 C 6.509847 1.320299 1.352119 12.078652 4.057656 26 C 3.734602 7.966541 9.785639 4.820140 6.773431 27 C 2.820664 6.750673 8.845750 4.820468 5.595302 28 C 4.865379 8.866222 10.773830 3.501932 7.877971 29 C 4.202124 7.787322 9.924638 3.501710 6.886903 30 C 5.056140 8.789466 10.841424 2.586251 7.931253 31 C 6.448596 9.943005 12.020577 1.159574 9.251070 32 H 3.318619 4.916823 5.905592 10.905132 2.132805 33 H 3.018502 2.715311 4.196017 9.465817 2.150647 34 H 3.978288 3.295412 3.911178 11.034923 2.194117 35 H 2.728106 5.317585 7.084685 9.208050 2.809798 36 H 4.013436 5.452041 6.765699 10.960114 2.750839 37 H 3.219117 6.383888 7.831065 10.051001 3.485424 38 H 3.790419 2.022743 4.123672 9.717753 1.926986 39 H 5.191809 3.546976 4.890734 11.395405 2.708296 40 H 7.568828 5.763583 5.187841 15.011310 4.704377 41 H 7.498615 5.172445 5.592298 13.846238 4.699438 42 H 6.387224 3.221637 2.148650 13.042034 3.915854 43 H 3.348734 7.281988 8.627162 7.722344 5.747018 44 H 7.239855 2.096559 2.144287 12.326589 4.891221 45 H 4.094965 8.303493 9.956672 5.620073 7.044609 46 H 2.439096 6.067800 8.220626 5.636901 4.839976 47 H 5.828570 9.780545 11.619294 3.483845 8.844210 48 H 4.828670 7.987503 10.189955 3.483534 7.230781 11 12 13 14 15 11 C 0.000000 12 C 2.538275 0.000000 13 C 2.516120 2.524394 0.000000 14 C 1.526016 3.890851 3.054012 0.000000 15 C 1.500162 2.876501 3.848267 2.482254 0.000000 16 C 3.166280 3.065147 1.390058 3.838600 4.484041 17 C 3.538529 3.649037 1.392207 3.573180 4.871471 18 C 3.660008 4.401060 5.861163 4.259257 2.213813 19 C 4.436981 4.368961 2.443194 4.849799 5.816366 20 C 4.712586 4.803903 2.431752 4.633063 6.126362 21 C 4.793266 2.523243 3.432197 5.994424 5.377001 22 C 3.901931 4.473835 6.137235 4.769720 2.429266 23 C 5.049946 5.066276 2.783863 5.155744 6.497178 24 C 4.919920 5.544801 6.994125 5.289987 3.574091 25 C 5.581895 3.464060 3.998273 6.491642 6.157173 26 C 6.148155 6.641981 8.275859 6.582202 4.716049 27 C 5.193922 5.856736 7.018434 5.293087 4.109246 28 C 7.334851 7.787553 9.377959 7.640691 5.960127 29 C 6.552311 7.127259 8.284405 6.557510 5.490954 30 C 7.512506 8.003990 9.386093 7.633876 6.288032 31 C 8.884212 9.333557 10.683959 8.931749 7.696452 32 H 1.090410 2.802035 2.632178 2.152569 2.108892 33 H 2.846995 1.088497 3.443980 4.169450 2.625628 34 H 2.715793 1.085477 2.893247 4.193735 3.015354 35 H 2.153254 4.161430 3.517029 1.086995 2.720450 36 H 2.163791 4.222169 2.678626 1.088683 3.432373 37 H 2.157602 4.687469 3.994300 1.088448 2.727164 38 H 3.217884 2.428082 2.676728 3.756310 3.736721 39 H 3.718465 3.897178 2.125198 3.561219 4.885828 40 H 5.153879 5.039866 3.415771 5.640485 6.466071 41 H 5.587761 5.716842 3.414000 5.323780 6.974828 42 H 4.944724 2.859079 3.758428 6.230470 5.516972 43 H 4.933375 5.329910 7.130597 5.814580 3.485183 44 H 6.436078 4.443706 4.779872 7.212160 7.011222 45 H 6.334659 6.773228 8.533455 6.910961 4.843340 46 H 4.540148 5.301710 6.187167 4.506309 3.702327 47 H 8.272176 8.666199 10.353239 8.623809 6.853526 48 H 7.012332 7.592132 8.541513 6.864699 6.119756 16 17 18 19 20 16 C 0.000000 17 C 2.366274 0.000000 18 C 6.619030 6.743654 0.000000 19 C 1.380350 2.780327 7.973314 0.000000 20 C 2.749455 1.388173 8.081402 2.420981 0.000000 21 C 3.410950 4.182120 6.836993 4.138418 4.803966 22 C 6.631846 7.218654 1.368581 7.985824 8.492445 23 C 2.357773 2.379777 8.595396 1.383271 1.382083 24 C 7.888210 7.715410 1.466497 9.231523 9.083696 25 C 4.525838 4.135307 7.347742 5.119608 4.765897 26 C 9.090139 9.062558 2.502853 10.451069 10.430073 27 C 8.092437 7.500842 2.474474 9.379733 8.865014 28 C 10.282502 10.052039 3.768516 11.633360 11.429456 29 C 9.408330 8.663591 3.750610 10.677077 10.014758 30 C 10.429841 9.878056 4.258801 11.740739 11.245813 31 C 11.772748 11.092733 5.685458 13.067596 12.448316 32 H 2.762512 3.831063 4.305352 3.980805 4.797316 33 H 4.117830 4.453439 3.631460 5.440120 5.703984 34 H 2.948166 4.200715 4.651644 4.234452 5.202658 35 H 4.557493 3.782320 4.045263 5.572665 4.940360 36 H 3.380829 2.936852 5.318462 4.155777 3.786753 37 H 4.559825 4.568874 4.300749 5.513347 5.517288 38 H 3.949191 2.842183 4.895813 4.994585 4.150748 39 H 3.343331 1.079621 6.517611 3.859906 2.142434 40 H 2.146503 3.859161 8.638087 1.078886 3.402940 41 H 3.828933 2.159408 8.837483 3.391526 1.079593 42 H 3.353578 4.695477 7.066266 4.017778 5.210570 43 H 7.544200 8.250287 2.210310 8.889865 9.512501 44 H 5.393345 4.648216 8.085631 5.858478 5.160371 45 H 9.206120 9.448428 2.733131 10.574067 10.794109 46 H 7.339147 6.553542 2.660360 8.577777 7.901996 47 H 11.206777 11.074435 4.640878 12.568393 12.452195 48 H 9.751099 8.751554 4.615184 10.961405 10.064436 21 22 23 24 25 21 C 0.000000 22 C 6.794585 0.000000 23 C 4.761433 8.801128 0.000000 24 C 7.896973 2.531792 9.738287 0.000000 25 C 2.087192 7.657340 5.202127 8.123177 0.000000 26 C 8.912046 3.017737 11.033347 1.399114 9.211182 27 C 8.142926 3.764974 9.692632 1.398731 8.033522 28 C 9.995611 4.397476 12.129859 2.417563 10.092354 29 C 9.313996 4.943837 10.918864 2.418325 9.025768 30 C 10.182029 5.202124 12.082425 2.792497 10.011512 31 C 11.437396 6.605329 13.347378 4.219174 11.124970 32 H 4.767327 4.221241 4.829633 5.677527 5.908299 33 H 3.238239 3.781109 6.088280 4.662716 3.880067 34 H 2.642303 4.406634 5.187404 5.938107 4.126742 35 H 6.316209 4.846663 5.701298 4.826440 6.494262 36 H 5.972412 5.788613 4.296460 6.344352 6.424830 37 H 6.863801 4.692702 5.909489 5.329472 7.510086 38 H 3.744396 5.590562 5.040061 5.600090 3.221371 39 H 4.667918 7.183012 3.362953 7.319138 4.212929 40 H 4.590194 8.503081 2.156423 9.959859 5.817806 41 H 5.634986 9.354039 2.137044 9.740903 5.273598 42 H 1.077114 6.822608 4.896034 8.239041 3.143603 43 H 7.510559 1.076283 9.768496 2.937853 8.441206 44 H 3.128074 8.504521 5.727131 8.733166 1.077064 45 H 8.999924 2.719126 11.276573 2.156636 9.517246 46 H 7.567239 4.027404 8.792775 2.139491 7.355962 47 H 10.826201 5.055287 13.115515 3.397025 10.980645 48 H 9.688274 5.882220 11.070235 3.398094 9.187816 26 27 28 29 30 26 C 0.000000 27 C 2.409096 0.000000 28 C 1.381126 2.782172 0.000000 29 C 2.782993 1.382010 2.421670 0.000000 30 C 2.404923 2.404244 1.399017 1.397783 0.000000 31 C 3.708784 3.708928 2.447011 2.446681 1.426677 32 H 6.798921 6.118390 8.060084 7.492803 8.367519 33 H 5.702959 5.017554 6.812988 6.248740 7.052776 34 H 6.926360 6.457343 8.164193 7.769347 8.540742 35 H 6.178776 4.575791 7.104295 5.757553 6.927799 36 H 7.654320 6.269007 8.695246 7.498593 8.630906 37 H 6.517421 5.458559 7.590761 6.699254 7.673561 38 H 6.893378 5.306164 7.759668 6.384591 7.541383 39 H 8.694887 6.927005 9.576574 7.997738 9.270375 40 H 11.122665 10.213490 12.353334 11.538126 12.548124 41 H 11.112815 9.389160 12.037410 10.459189 11.743943 42 H 9.189164 8.638930 10.351580 9.865065 10.663602 43 H 2.908086 4.307775 4.241076 5.305478 5.281289 44 H 9.823968 8.504108 10.603827 9.388727 10.407352 45 H 1.080621 3.394007 2.125333 3.863551 3.378814 46 H 3.383140 1.079584 3.861669 2.140835 3.386959 47 H 2.140117 3.862378 1.080218 3.399824 2.152151 48 H 3.863337 2.141622 3.399978 1.080356 2.150882 31 32 33 34 35 31 C 0.000000 32 H 9.764247 0.000000 33 H 8.371086 3.318628 0.000000 34 H 9.910767 2.561180 1.772614 0.000000 35 H 8.163249 3.051395 4.246432 4.686716 0.000000 36 H 9.900113 2.502385 4.719996 4.512774 1.770725 37 H 8.970875 2.478118 4.894915 4.821610 1.768288 38 H 8.714314 4.021780 2.545183 3.482325 3.454637 39 H 10.416926 4.278807 4.488001 4.651801 3.448865 40 H 13.901416 4.516182 6.118422 4.701594 6.455637 41 H 12.881961 5.766356 6.551581 6.204085 5.486741 42 H 11.964931 4.685950 3.630207 2.540511 6.708266 43 H 6.614180 5.154574 4.596366 5.166512 5.904795 44 H 11.433583 6.842564 4.767269 5.174722 7.103014 45 H 4.570259 6.834457 5.858472 6.893837 6.665208 46 H 4.584525 5.546379 4.580500 6.000777 3.685669 47 H 2.667771 8.937530 7.673755 8.976802 8.131876 48 H 2.667351 8.015421 6.768658 8.332125 5.953044 36 37 38 39 40 36 H 0.000000 37 H 1.767678 0.000000 38 H 3.935556 4.792842 0.000000 39 H 3.062269 4.609419 2.380733 0.000000 40 H 4.977134 6.181378 5.966346 4.938713 0.000000 41 H 4.436845 6.201843 4.705441 2.493247 4.286163 42 H 6.206887 6.988941 4.556945 5.337532 4.234209 43 H 6.830280 5.665701 6.565659 8.234466 9.341327 44 H 7.102168 8.264604 3.738223 4.568643 6.585413 45 H 7.989923 6.770212 7.381708 9.192354 11.158625 46 H 5.410917 4.802491 4.451620 5.925600 9.461372 47 H 9.690554 8.521898 8.767136 10.624954 13.251741 48 H 7.718438 7.075233 6.510491 7.982175 11.878134 41 42 43 44 45 41 H 0.000000 42 H 6.127819 0.000000 43 H 10.392918 7.469103 0.000000 44 H 5.467778 4.156337 9.292073 0.000000 45 H 11.550235 9.157794 2.244036 10.207124 0.000000 46 H 8.379020 8.122388 4.776643 7.799193 4.282110 47 H 13.082082 11.137351 4.688564 11.499691 2.448235 48 H 10.402856 10.324316 6.323716 9.442827 4.943875 46 47 48 46 H 0.000000 47 H 4.941885 0.000000 48 H 2.473587 4.291381 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900895 0.0620267 0.0603178 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3740577792 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3342418960 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125083.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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 232. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1329 229. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 232. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2881 1145. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55927188 A.U. after 3 cycles NFock= 3 Conv=0.68D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000787 -0.000003179 -0.000002021 2 9 0.000000419 -0.000003357 -0.000000754 3 9 0.000000080 0.000000017 -0.000000542 4 8 -0.000000274 0.000001393 0.000000656 5 7 -0.000000492 -0.000001526 0.000002818 6 7 0.000000240 0.000000128 -0.000001523 7 7 -0.000000928 -0.000000250 0.000004225 8 7 -0.000001280 -0.000002013 0.000005205 9 7 -0.000000322 0.000004805 0.000000354 10 6 -0.000000071 -0.000000241 0.000000109 11 6 0.000000441 -0.000000670 -0.000001900 12 6 -0.000000220 -0.000001785 0.000001322 13 6 0.000000076 -0.000000225 -0.000000218 14 6 0.000000586 0.000001076 -0.000003082 15 6 0.000000309 -0.000001086 -0.000001676 16 6 0.000000296 -0.000001688 -0.000000680 17 6 -0.000000094 0.000001425 0.000000239 18 6 0.000000454 -0.000000655 -0.000001135 19 6 0.000000186 -0.000001723 -0.000000696 20 6 -0.000000078 0.000001532 0.000000022 21 6 -0.000000393 -0.000003135 0.000003544 22 6 0.000000430 -0.000002513 -0.000001651 23 6 0.000000138 -0.000000051 -0.000000356 24 6 0.000000155 0.000000485 -0.000000987 25 6 -0.000000753 -0.000000681 0.000004981 26 6 0.000000319 -0.000000172 -0.000000999 27 6 -0.000000018 0.000002308 -0.000000624 28 6 0.000000103 0.000000940 -0.000000828 29 6 -0.000000017 0.000003450 -0.000000208 30 6 -0.000000002 0.000002747 -0.000000280 31 6 -0.000000578 0.000003799 0.000000178 32 1 0.000000670 -0.000001819 -0.000002396 33 1 -0.000000270 -0.000001653 0.000001644 34 1 0.000000061 -0.000003138 0.000000797 35 1 0.000000408 0.000002181 -0.000002590 36 1 0.000000600 0.000001336 -0.000003183 37 1 0.000000907 0.000000713 -0.000004419 38 1 -0.000000477 0.000001424 0.000001889 39 1 -0.000000308 0.000002611 0.000000472 40 1 0.000000412 -0.000002918 -0.000001012 41 1 -0.000000233 0.000002778 0.000000246 42 1 -0.000000420 -0.000004166 0.000003116 43 1 0.000000546 -0.000003418 -0.000001718 44 1 -0.000001414 0.000000498 0.000006206 45 1 0.000000396 -0.000001605 -0.000001347 46 1 -0.000000098 0.000002846 -0.000000570 47 1 0.000000079 0.000000350 -0.000000716 48 1 -0.000000362 0.000004824 0.000000088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006206 RMS 0.000001821 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 0.000000056 Search for a local minimum. Step number 73 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 73 DE= 3.05D-11 DEPred=-6.96D-12 R=-4.38D+00 Trust test=-4.38D+00 RLast= 8.72D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00105 0.00170 0.00330 0.00412 0.00624 Eigenvalues --- 0.00840 0.00995 0.01286 0.01446 0.01610 Eigenvalues --- 0.01771 0.01872 0.01940 0.02122 0.02124 Eigenvalues --- 0.02180 0.02189 0.02202 0.02229 0.02234 Eigenvalues --- 0.02240 0.02246 0.02256 0.02277 0.02286 Eigenvalues --- 0.02304 0.02316 0.02320 0.02334 0.02507 Eigenvalues --- 0.02541 0.02581 0.03242 0.03353 0.04028 Eigenvalues --- 0.04850 0.05007 0.05193 0.05332 0.05641 Eigenvalues --- 0.05673 0.05750 0.06024 0.06483 0.06620 Eigenvalues --- 0.07643 0.08170 0.08553 0.09425 0.12583 Eigenvalues --- 0.14680 0.15367 0.15587 0.15984 0.15987 Eigenvalues --- 0.16001 0.16002 0.16003 0.16006 0.16017 Eigenvalues --- 0.16036 0.16058 0.16091 0.16510 0.17252 Eigenvalues --- 0.18077 0.19815 0.20508 0.21834 0.22192 Eigenvalues --- 0.22573 0.22861 0.23104 0.23936 0.24103 Eigenvalues --- 0.24341 0.24669 0.24760 0.24971 0.25079 Eigenvalues --- 0.25272 0.25852 0.26623 0.27169 0.27944 Eigenvalues --- 0.28823 0.29497 0.29959 0.30574 0.32046 Eigenvalues --- 0.33218 0.33816 0.34234 0.34666 0.34962 Eigenvalues --- 0.35026 0.35072 0.35372 0.35496 0.35888 Eigenvalues --- 0.35935 0.35956 0.35989 0.36032 0.36064 Eigenvalues --- 0.36147 0.36345 0.36471 0.36513 0.36915 Eigenvalues --- 0.37710 0.41773 0.42304 0.42657 0.42997 Eigenvalues --- 0.43554 0.44978 0.45410 0.46446 0.46612 Eigenvalues --- 0.47034 0.47409 0.47953 0.48191 0.48368 Eigenvalues --- 0.48664 0.49725 0.50196 0.51990 0.52703 Eigenvalues --- 0.53617 0.53853 0.56058 0.57471 0.61881 Eigenvalues --- 0.65599 0.66345 1.28778 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-6.06016757D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.24990 0.75010 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002620 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29424 0.00000 0.00000 -0.00000 0.00000 3.29424 R2 3.23197 -0.00000 -0.00000 -0.00000 -0.00000 3.23197 R3 2.55482 0.00000 0.00000 -0.00000 0.00000 2.55482 R4 2.53272 0.00000 0.00000 -0.00000 0.00000 2.53272 R5 2.65782 -0.00000 -0.00000 -0.00000 -0.00000 2.65782 R6 1.83609 -0.00000 -0.00000 0.00000 -0.00000 1.83609 R7 2.55153 -0.00000 -0.00000 0.00000 -0.00000 2.55153 R8 2.73095 -0.00000 0.00000 -0.00000 0.00000 2.73095 R9 2.53005 -0.00000 0.00000 -0.00000 0.00000 2.53005 R10 2.44772 0.00000 -0.00000 -0.00000 -0.00000 2.44772 R11 2.59991 0.00000 0.00000 -0.00000 0.00000 2.59991 R12 2.49500 -0.00000 -0.00000 0.00000 -0.00000 2.49500 R13 2.49655 0.00000 0.00000 -0.00000 -0.00000 2.49655 R14 2.55513 0.00000 0.00000 0.00000 0.00000 2.55513 R15 2.19128 0.00000 -0.00000 0.00000 0.00000 2.19128 R16 2.93565 0.00000 0.00000 -0.00000 0.00000 2.93565 R17 2.91671 -0.00000 -0.00000 0.00000 -0.00000 2.91671 R18 2.88452 -0.00000 -0.00000 0.00000 -0.00000 2.88452 R19 2.88375 -0.00000 -0.00000 0.00000 -0.00000 2.88375 R20 2.83490 -0.00000 -0.00000 -0.00000 -0.00000 2.83490 R21 2.06058 -0.00000 -0.00000 0.00000 -0.00000 2.06058 R22 2.05696 -0.00000 -0.00000 0.00000 -0.00000 2.05696 R23 2.05125 -0.00000 0.00000 -0.00000 -0.00000 2.05125 R24 2.62683 -0.00000 0.00000 -0.00000 0.00000 2.62683 R25 2.63089 -0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 -0.00000 -0.00000 -0.00000 -0.00000 2.05412 R27 2.05731 -0.00000 -0.00000 -0.00000 -0.00000 2.05731 R28 2.05687 0.00000 0.00000 -0.00000 0.00000 2.05687 R29 2.60848 0.00000 0.00000 -0.00000 0.00000 2.60848 R30 2.62327 -0.00000 -0.00000 0.00000 -0.00000 2.62327 R31 2.04019 -0.00000 -0.00000 0.00000 -0.00000 2.04019 R32 2.58624 -0.00000 -0.00000 0.00000 0.00000 2.58624 R33 2.77128 0.00000 -0.00000 0.00000 0.00000 2.77128 R34 2.61400 -0.00000 -0.00000 0.00000 -0.00000 2.61400 R35 2.03880 0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 0.00000 -0.00000 0.00000 -0.00000 2.61176 R37 2.04013 -0.00000 -0.00000 0.00000 -0.00000 2.04013 R38 2.03545 0.00000 0.00000 -0.00000 0.00000 2.03545 R39 2.03388 -0.00000 -0.00000 0.00000 -0.00000 2.03388 R40 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R41 2.64322 0.00000 -0.00000 -0.00000 -0.00000 2.64322 R42 2.03536 0.00000 0.00000 0.00000 0.00000 2.03536 R43 2.60995 -0.00000 -0.00000 0.00000 -0.00000 2.60995 R44 2.04208 -0.00000 -0.00000 0.00000 -0.00000 2.04208 R45 2.61162 0.00000 0.00000 -0.00000 0.00000 2.61162 R46 2.04012 0.00000 -0.00000 -0.00000 -0.00000 2.04012 R47 2.64376 -0.00000 0.00000 -0.00000 -0.00000 2.64376 R48 2.04132 -0.00000 -0.00000 0.00000 -0.00000 2.04132 R49 2.64143 -0.00000 0.00000 -0.00000 -0.00000 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1.89490 A36 1.98687 -0.00000 -0.00000 0.00000 -0.00000 1.98687 A37 2.11705 0.00000 0.00000 -0.00000 0.00000 2.11705 A38 2.17925 -0.00000 -0.00000 0.00000 0.00000 2.17925 A39 2.07531 -0.00000 0.00000 -0.00000 0.00000 2.07531 A40 2.04814 -0.00000 -0.00000 0.00000 -0.00000 2.04814 A41 2.15970 0.00000 -0.00000 0.00000 0.00000 2.15970 A42 2.12927 0.00000 -0.00000 0.00000 -0.00000 2.12927 A43 2.06000 0.00000 0.00000 -0.00000 0.00000 2.06000 A44 2.09390 -0.00000 -0.00000 -0.00000 -0.00000 2.09390 A45 2.00005 -0.00000 -0.00000 0.00000 -0.00000 2.00005 A46 2.07569 -0.00000 0.00000 0.00000 0.00000 2.07569 A47 2.20744 0.00000 0.00000 -0.00000 -0.00000 2.20744 A48 2.04397 -0.00000 -0.00000 0.00000 -0.00000 2.04397 A49 2.11345 0.00000 -0.00000 0.00000 -0.00000 2.11345 A50 2.12576 0.00000 0.00000 -0.00000 0.00000 2.12576 A51 2.06680 0.00000 0.00000 -0.00000 0.00000 2.06680 A52 2.12230 -0.00000 -0.00000 0.00000 -0.00000 2.12230 A53 2.09408 -0.00000 -0.00000 0.00000 0.00000 2.09408 A54 1.92593 0.00000 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0.00000 -0.00000 0.00000 -0.00000 3.13805 D97 3.13969 0.00000 0.00000 -0.00000 0.00000 3.13969 D98 -0.00092 0.00000 0.00000 -0.00000 0.00000 -0.00092 D99 -0.00202 0.00000 0.00000 -0.00000 0.00000 -0.00202 D100 3.14057 0.00000 0.00000 -0.00000 0.00000 3.14057 D101 -3.13963 -0.00000 -0.00000 -0.00000 -0.00000 -3.13963 D102 0.00728 -0.00000 -0.00000 -0.00000 -0.00000 0.00728 D103 0.00227 0.00000 -0.00000 -0.00000 -0.00000 0.00226 D104 -3.13401 0.00000 -0.00000 -0.00000 -0.00000 -3.13401 D105 3.14046 0.00000 0.00000 0.00000 0.00000 3.14047 D106 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D107 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D108 -3.14141 -0.00000 0.00000 0.00000 0.00000 -3.14141 D109 -0.00169 -0.00000 0.00000 0.00000 0.00000 -0.00169 D110 -3.14041 -0.00000 -0.00000 -0.00000 -0.00000 -3.14041 D111 3.13466 -0.00000 0.00000 0.00000 0.00000 3.13466 D112 -0.00406 -0.00000 0.00000 0.00000 0.00000 -0.00406 D113 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 D114 -3.14099 -0.00000 -0.00000 -0.00000 -0.00000 -3.14099 D115 3.13998 0.00000 0.00000 -0.00000 0.00000 3.13998 D116 -0.00103 0.00000 -0.00000 -0.00000 -0.00000 -0.00103 D117 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D118 -3.13993 0.00000 0.00000 -0.00000 0.00000 -3.13993 D119 3.13897 0.00000 0.00000 0.00000 0.00000 3.13898 D120 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D121 0.00059 0.00000 -0.00000 -0.00000 -0.00000 0.00059 D122 3.14076 -0.00000 -0.00000 0.00000 -0.00000 3.14076 D123 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D124 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000171 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.396324D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746892 -1.564136 2.599593 2 9 0 -3.557587 -0.955818 1.729733 3 9 0 -6.923199 -0.957227 -1.512978 4 8 0 -0.782843 0.323486 -1.210056 5 7 0 -2.190902 1.985913 0.815892 6 7 0 1.565311 -1.041175 0.233473 7 7 0 -1.983121 2.729347 -0.291900 8 7 0 -3.806827 3.454475 0.811466 9 7 0 8.667543 0.760209 -1.745535 10 6 0 -1.504056 -0.181387 -0.113207 11 6 0 -0.862954 -1.542768 0.272710 12 6 0 -1.381217 0.814028 1.059959 13 6 0 -2.968625 -0.393987 -0.487101 14 6 0 -0.774573 -2.470492 -0.935694 15 6 0 0.493555 -1.360726 0.886900 16 6 0 -3.929621 -0.773401 0.442842 17 6 0 -3.407219 -0.212892 -1.795948 18 6 0 2.658497 -0.932431 1.061715 19 6 0 -5.260532 -0.969396 0.133599 20 6 0 -4.733932 -0.399037 -2.159549 21 6 0 -3.286711 2.421435 1.449949 22 6 0 2.399188 -1.179558 2.382586 23 6 0 -5.637091 -0.774502 -1.183086 24 6 0 3.955957 -0.572926 0.480366 25 6 0 -2.977230 3.597040 -0.246678 26 6 0 5.120932 -0.527753 1.253874 27 6 0 4.037548 -0.266588 -0.881966 28 6 0 6.333086 -0.184552 0.687829 29 6 0 5.244996 0.077231 -1.459731 30 6 0 6.401469 0.120419 -0.675829 31 6 0 7.651559 0.473544 -1.265731 32 1 0 -1.516166 -1.984546 1.025796 33 1 0 -0.338947 1.115950 1.145650 34 1 0 -1.705543 0.376904 1.999105 35 1 0 -0.101741 -2.047464 -1.677249 36 1 0 -1.756314 -2.606965 -1.386018 37 1 0 -0.393780 -3.444130 -0.632798 38 1 0 -1.027187 1.259517 -1.300503 39 1 0 -2.679520 0.075298 -2.539577 40 1 0 -5.971721 -1.259395 0.891297 41 1 0 -5.066866 -0.257678 -3.176748 42 1 0 -3.654076 1.967711 2.355130 43 1 0 3.073910 -1.158358 3.220849 44 1 0 -3.099293 4.356417 -1.000677 45 1 0 5.085755 -0.766886 2.307117 46 1 0 3.138019 -0.301571 -1.477890 47 1 0 7.227685 -0.153313 1.292468 48 1 0 5.299090 0.312947 -2.512670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433423 0.000000 3 F 8.724211 4.673598 0.000000 4 O 4.518476 4.240069 6.279806 0.000000 5 N 4.941161 3.369972 6.039895 2.975022 0.000000 6 N 2.557699 5.337617 8.666714 3.075695 4.859178 7 N 5.852153 4.488472 6.283807 2.841098 1.350211 8 N 7.008581 4.511765 5.880300 4.799388 2.183554 9 N 9.328421 12.824821 15.686774 9.475614 11.223595 10 C 3.786562 2.865861 5.650521 1.406457 2.456048 11 C 2.829566 3.119050 6.344928 2.384935 3.809210 12 C 3.543302 2.884014 6.361675 2.398260 1.445155 13 C 4.970110 2.361542 4.124113 2.411447 2.822511 14 C 3.954060 4.140520 6.358366 2.807429 4.993354 15 C 1.743236 4.157652 7.805797 2.977077 4.290844 16 C 5.210241 1.351953 3.580576 3.719872 3.282700 17 C 6.197038 3.606241 3.605027 2.741956 3.624345 18 C 2.533447 6.251919 9.921620 4.310579 5.665142 19 C 6.521041 2.334063 2.340048 4.850428 4.315321 20 C 7.351620 4.101257 2.350004 4.127310 4.583474 21 C 5.785880 3.399631 5.780860 4.212644 1.338844 22 C 1.710285 5.996619 10.106025 5.029069 5.791689 23 C 7.462400 3.583536 1.340257 4.976950 4.846857 24 C 3.971363 7.626327 11.066939 5.110509 6.666642 25 C 6.971949 4.997152 6.157559 4.057041 2.084010 26 C 4.692257 8.702090 12.365314 6.453690 7.744241 27 C 4.963195 8.061146 11.000597 4.867443 6.837403 28 C 6.063304 9.975260 13.459928 7.382175 8.796914 29 C 6.277350 9.419412 12.212202 6.038031 8.007128 30 C 6.748360 10.301835 13.394361 7.207009 8.918192 31 C 8.171126 11.690203 14.646904 8.435920 10.173223 32 H 2.788371 2.391904 6.061086 3.296030 4.032849 33 H 3.236643 3.872081 7.397211 2.524756 2.072514 34 H 3.184755 2.297558 6.429507 3.339602 2.055353 35 H 4.386931 4.974142 6.909984 2.510692 5.181551 36 H 4.820646 3.959644 5.425353 3.092920 5.111928 37 H 3.909457 4.667218 7.042209 3.831387 5.900315 38 H 5.131386 4.526915 6.302543 0.971617 2.522104 39 H 6.390548 4.478974 4.486515 2.329508 3.892090 40 H 6.939085 2.573554 2.603296 5.817702 4.983202 41 H 8.298959 5.180626 2.589107 4.749577 5.407961 42 H 5.648206 2.991230 5.848477 4.863949 2.123785 43 H 2.442463 6.800088 11.063080 6.058327 6.586995 44 H 7.925151 5.990410 6.566545 4.655567 3.121599 45 H 4.421185 8.664665 12.603345 6.928192 7.921577 46 H 4.892589 7.453054 10.082619 3.979395 6.236298 47 H 6.760153 10.823922 14.448678 8.405861 9.670222 48 H 7.097970 9.901943 12.328709 6.219873 8.365293 6 7 8 9 10 6 N 0.000000 7 N 5.204250 0.000000 8 N 7.028856 2.251474 0.000000 9 N 7.589674 10.928275 13.015653 0.000000 10 C 3.206312 2.955301 4.401962 10.344686 0.000000 11 C 2.479839 4.452473 5.824868 10.010364 1.553481 12 C 3.578671 2.420384 3.594063 10.433182 1.543458 13 C 4.636233 3.280936 4.147231 11.760793 1.526420 14 C 2.980764 5.377117 6.881306 10.012334 2.539416 15 C 1.295276 4.924651 6.456403 8.845459 2.526165 16 C 5.505435 4.074058 4.245692 12.877480 2.557936 17 C 5.434211 3.598192 4.517508 12.114014 2.540597 18 C 1.375815 6.065106 7.817160 6.845021 4.389916 19 C 6.826951 4.960158 4.705677 14.160295 3.846164 20 C 6.769000 4.565289 4.953385 13.457890 3.829750 21 C 6.083716 2.197316 1.321118 12.484990 3.520795 22 C 2.309369 6.452677 7.902993 7.752184 4.739266 23 C 7.345226 5.140299 5.021191 14.397717 4.310267 24 C 2.448552 6.839155 8.751594 5.378748 5.506122 25 C 6.509858 1.320299 1.352119 12.078696 4.057655 26 C 3.734604 7.966535 9.785640 4.820140 6.773430 27 C 2.820664 6.750722 8.845804 4.820469 5.595322 28 C 4.865380 8.866226 10.773840 3.501932 7.877973 29 C 4.202124 7.787375 9.924697 3.501710 6.886923 30 C 5.056141 8.789497 10.841462 2.586251 7.931265 31 C 6.448597 9.943040 12.020620 1.159574 9.251083 32 H 3.318618 4.916824 5.905592 10.905131 2.132806 33 H 3.018519 2.715309 4.196018 9.465853 2.150647 34 H 3.978303 3.295412 3.911179 11.034952 2.194117 35 H 2.728102 5.317584 7.084681 9.208042 2.809797 36 H 4.013433 5.452042 6.765693 10.960105 2.750839 37 H 3.219108 6.383888 7.831063 10.050981 3.485424 38 H 3.790424 2.022742 4.123669 9.717775 1.926987 39 H 5.191811 3.546970 4.890721 11.395413 2.708296 40 H 7.568831 5.763588 5.187843 15.011320 4.704377 41 H 7.498616 5.172441 5.592284 13.846243 4.699438 42 H 6.387239 3.221637 2.148650 13.042078 3.915852 43 H 3.348734 7.281979 8.627160 7.722345 5.747015 44 H 7.239865 2.096559 2.144287 12.326635 4.891221 45 H 4.094968 8.303465 9.956649 5.620073 7.044600 46 H 2.439095 6.067874 8.220700 5.636901 4.840006 47 H 5.828572 9.780536 11.619292 3.483845 8.844208 48 H 4.828670 7.987577 10.190034 3.483535 7.230808 11 12 13 14 15 11 C 0.000000 12 C 2.538276 0.000000 13 C 2.516120 2.524394 0.000000 14 C 1.526016 3.890852 3.054010 0.000000 15 C 1.500162 2.876504 3.848267 2.482254 0.000000 16 C 3.166279 3.065147 1.390058 3.838595 4.484042 17 C 3.538531 3.649035 1.392207 3.573180 4.871472 18 C 3.660008 4.401070 5.861166 4.259255 2.213813 19 C 4.436981 4.368962 2.443194 4.849794 5.816367 20 C 4.712587 4.803901 2.431752 4.633063 6.126363 21 C 4.793265 2.523243 3.432192 5.994421 5.377004 22 C 3.901931 4.473834 6.137234 4.769722 2.429266 23 C 5.049947 5.066275 2.783863 5.155741 6.497179 24 C 4.919921 5.544818 6.994130 5.289982 3.574091 25 C 5.581895 3.464060 3.998272 6.491640 6.157174 26 C 6.148156 6.641982 8.275858 6.582206 4.716050 27 C 5.193922 5.856776 7.018448 5.293070 4.109247 28 C 7.334852 7.787561 9.377961 7.640692 5.960128 29 C 6.552312 7.127300 8.284421 6.557493 5.490954 30 C 7.512507 8.004016 9.386102 7.633868 6.288033 31 C 8.884213 9.333585 10.683969 8.931740 7.696453 32 H 1.090410 2.802034 2.632180 2.152568 2.108892 33 H 2.846996 1.088497 3.443979 4.169452 2.625630 34 H 2.715794 1.085477 2.893246 4.193736 3.015360 35 H 2.153254 4.161431 3.517025 1.086995 2.720450 36 H 2.163790 4.222168 2.678623 1.088683 3.432373 37 H 2.157602 4.687470 3.994299 1.088448 2.727163 38 H 3.217883 2.428081 2.676730 3.756311 3.736718 39 H 3.718468 3.897175 2.125198 3.561223 4.885828 40 H 5.153878 5.039867 3.415772 5.640479 6.466072 41 H 5.587763 5.716839 3.414000 5.323781 6.974829 42 H 4.944724 2.859080 3.758422 6.230466 5.516977 43 H 4.933375 5.329907 7.130595 5.814583 3.485183 44 H 6.436078 4.443705 4.779872 7.212158 7.011221 45 H 6.334661 6.773213 8.533449 6.910972 4.843341 46 H 4.540149 5.301767 6.187189 4.506281 3.702327 47 H 8.272177 8.666199 10.353238 8.623813 6.853527 48 H 7.012332 7.592185 8.541534 6.864676 6.119757 16 17 18 19 20 16 C 0.000000 17 C 2.366274 0.000000 18 C 6.619033 6.743655 0.000000 19 C 1.380350 2.780327 7.973317 0.000000 20 C 2.749455 1.388173 8.081402 2.420981 0.000000 21 C 3.410949 4.182111 6.837005 4.138415 4.803956 22 C 6.631847 7.218652 1.368581 7.985826 8.492444 23 C 2.357773 2.379777 8.595398 1.383271 1.382083 24 C 7.888216 7.715413 1.466497 9.231528 9.083698 25 C 4.525841 4.135300 7.347749 5.119611 4.765890 26 C 9.090139 9.062555 2.502853 10.451070 10.430071 27 C 8.092451 7.500853 2.474474 9.379744 8.865023 28 C 10.282506 10.052039 3.768516 11.633362 11.429456 29 C 9.408345 8.663604 3.750610 10.677089 10.014768 30 C 10.429850 9.878063 4.258802 11.740747 11.245818 31 C 11.772758 11.092741 5.685459 13.067605 12.448321 32 H 2.762512 3.831068 4.305351 3.980806 4.797320 33 H 4.117830 4.453438 3.631471 5.440120 5.703983 34 H 2.948166 4.200713 4.651657 4.234451 5.202656 35 H 4.557487 3.782318 4.045261 5.572659 4.940356 36 H 3.380821 2.936855 5.318460 4.155769 3.786754 37 H 4.559821 4.568876 4.300744 5.513343 5.517289 38 H 3.949193 2.842183 4.895812 4.994588 4.150749 39 H 3.343331 1.079621 6.517610 3.859906 2.142434 40 H 2.146503 3.859162 8.638091 1.078886 3.402940 41 H 3.828933 2.159408 8.837482 3.391526 1.079593 42 H 3.353575 4.695467 7.066281 4.017772 5.210558 43 H 7.544201 8.250284 2.210310 8.889867 9.512500 44 H 5.393349 4.648210 8.085636 5.858482 5.160366 45 H 9.206116 9.448420 2.733132 10.574064 10.794103 46 H 7.339167 6.553561 2.660360 8.577793 7.902010 47 H 11.206777 11.074431 4.640878 12.568393 12.452192 48 H 9.751119 8.751572 4.615184 10.961421 10.064450 21 22 23 24 25 21 C 0.000000 22 C 6.794586 0.000000 23 C 4.761426 8.801128 0.000000 24 C 7.896995 2.531792 9.738290 0.000000 25 C 2.087192 7.657335 5.202125 8.123194 0.000000 26 C 8.912049 3.017736 11.033346 1.399114 9.211178 27 C 8.142976 3.764975 9.692641 1.398731 8.033574 28 C 9.995623 4.397475 12.129860 2.417564 10.092359 29 C 9.314051 4.943838 10.918873 2.418326 9.025826 30 C 10.182065 5.202124 12.082431 2.792498 10.011546 31 C 11.437436 6.605329 13.347385 4.219174 11.125010 32 H 4.767327 4.221241 4.829637 5.677526 5.908299 33 H 3.238240 3.781104 6.088280 4.662736 3.880067 34 H 2.642303 4.406637 5.187402 5.938126 4.126742 35 H 6.316206 4.846665 5.701292 4.826436 6.494259 36 H 5.972406 5.788615 4.296456 6.344348 6.424828 37 H 6.863799 4.692706 5.909488 5.329462 7.510085 38 H 3.744393 5.590552 5.040063 5.600096 3.221370 39 H 4.667907 7.183009 3.362953 7.319140 4.212919 40 H 4.590194 8.503084 2.156423 9.959865 5.817811 41 H 5.634974 9.354037 2.137044 9.740904 5.273589 42 H 1.077114 6.822614 4.896024 8.239064 3.143603 43 H 7.510559 1.076283 9.768497 2.937854 8.441199 44 H 3.128074 8.504514 5.727130 8.733181 1.077064 45 H 8.999906 2.719124 11.276568 2.156636 9.517218 46 H 7.567308 4.027406 8.792788 2.139492 7.356039 47 H 10.826201 5.055286 13.115514 3.397026 10.980637 48 H 9.688346 5.882222 11.070248 3.398094 9.187897 26 27 28 29 30 26 C 0.000000 27 C 2.409095 0.000000 28 C 1.381126 2.782172 0.000000 29 C 2.782992 1.382010 2.421670 0.000000 30 C 2.404923 2.404244 1.399017 1.397783 0.000000 31 C 3.708784 3.708928 2.447011 2.446681 1.426677 32 H 6.798922 6.118389 8.060084 7.492802 8.367518 33 H 5.702960 5.017604 6.812997 6.248789 7.052807 34 H 6.926366 6.457380 8.164205 7.769385 8.540768 35 H 6.178780 4.575775 7.104297 5.757537 6.927792 36 H 7.654324 6.268993 8.695247 7.498578 8.630899 37 H 6.517425 5.458528 7.590759 6.699223 7.673544 38 H 6.893370 5.306196 7.759666 6.384625 7.541399 39 H 8.694883 6.927017 9.576572 7.997751 9.270381 40 H 11.122667 10.213501 12.353338 11.538138 12.548132 41 H 11.112811 9.389167 12.037408 10.459197 11.743946 42 H 9.189171 8.638979 10.351595 9.865118 10.663639 43 H 2.908084 4.307777 4.241075 5.305480 5.281290 44 H 9.823961 8.504161 10.603830 9.388786 10.407386 45 H 1.080621 3.394007 2.125333 3.863551 3.378813 46 H 3.383140 1.079584 3.861669 2.140834 3.386958 47 H 2.140117 3.862378 1.080218 3.399824 2.152151 48 H 3.863337 2.141622 3.399978 1.080356 2.150882 31 32 33 34 35 31 C 0.000000 32 H 9.764246 0.000000 33 H 8.371119 3.318627 0.000000 34 H 9.910795 2.561180 1.772613 0.000000 35 H 8.163241 3.051395 4.246436 4.686718 0.000000 36 H 9.900106 2.502384 4.719997 4.512773 1.770725 37 H 8.970856 2.478118 4.894917 4.821612 1.768287 38 H 8.714334 4.021780 2.545182 3.482324 3.454637 39 H 10.416933 4.278812 4.487999 4.651798 3.448865 40 H 13.901425 4.516183 6.118423 4.701594 6.455629 41 H 12.881964 5.766361 6.551580 6.204083 5.486738 42 H 11.964972 4.685949 3.630209 2.540512 6.708263 43 H 6.614180 5.154575 4.596360 5.166514 5.904798 44 H 11.433624 6.842564 4.767268 5.174722 7.103010 45 H 4.570258 6.834459 5.858453 6.893827 6.665221 46 H 4.584524 5.546376 4.580570 6.000826 3.685639 47 H 2.667771 8.937531 7.673754 8.976805 8.131882 48 H 2.667351 8.015419 6.768721 8.332172 5.953020 36 37 38 39 40 36 H 0.000000 37 H 1.767678 0.000000 38 H 3.935559 4.792842 0.000000 39 H 3.062277 4.609423 2.380732 0.000000 40 H 4.977125 6.181372 5.966349 4.938713 0.000000 41 H 4.436848 6.201846 4.705441 2.493247 4.286163 42 H 6.206880 6.988939 4.556943 5.337522 4.234206 43 H 6.830282 5.665705 6.565649 8.234462 9.341331 44 H 7.102166 8.264603 3.738222 4.568632 6.585419 45 H 7.989934 6.770231 7.381686 9.192345 11.158624 46 H 5.410894 4.802443 4.451674 5.925619 9.461387 47 H 9.690559 8.521904 8.767126 10.624948 13.251742 48 H 7.718417 7.075190 6.510540 7.982194 11.878149 41 42 43 44 45 41 H 0.000000 42 H 6.127806 0.000000 43 H 10.392916 7.469108 0.000000 44 H 5.467769 4.156336 9.292064 0.000000 45 H 11.550228 9.157782 2.244031 10.207092 0.000000 46 H 8.379032 8.122452 4.776645 7.799271 4.282110 47 H 13.082077 11.137356 4.688562 11.499679 2.448234 48 H 10.402867 10.324383 6.323718 9.442912 4.943874 46 47 48 46 H 0.000000 47 H 4.941885 0.000000 48 H 2.473587 4.291381 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900901 0.0620265 0.0603177 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3735641554 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3337482701 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125083.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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 733. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 1347 247. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3291. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 3313 2777. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55927188 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 0.000000597 -0.000003262 -0.000002005 2 9 0.000000391 -0.000003327 -0.000000877 3 9 0.000000098 0.000000024 -0.000000535 4 8 -0.000000213 0.000001387 0.000000618 5 7 -0.000000498 -0.000001821 0.000003086 6 7 0.000000271 0.000000107 -0.000001297 7 7 -0.000000794 -0.000000119 0.000003819 8 7 -0.000000829 -0.000002223 0.000005016 9 7 -0.000000360 0.000004821 0.000000352 10 6 0.000000015 -0.000000279 -0.000000009 11 6 0.000000471 -0.000000645 -0.000001797 12 6 -0.000000132 -0.000001878 0.000001324 13 6 0.000000044 -0.000000202 -0.000000096 14 6 0.000000591 0.000001031 -0.000003082 15 6 0.000000480 -0.000001022 -0.000001786 16 6 0.000000245 -0.000001732 -0.000000455 17 6 -0.000000130 0.000001411 0.000000109 18 6 0.000000341 -0.000000635 -0.000001453 19 6 0.000000264 -0.000001688 -0.000000692 20 6 -0.000000115 0.000001516 -0.000000001 21 6 -0.000000714 -0.000002732 0.000003581 22 6 0.000000556 -0.000002486 -0.000001675 23 6 0.000000096 -0.000000049 -0.000000384 24 6 0.000000139 0.000000476 -0.000000974 25 6 -0.000001218 -0.000000498 0.000005286 26 6 0.000000236 -0.000000219 -0.000001019 27 6 -0.000000012 0.000002338 -0.000000581 28 6 0.000000111 0.000000897 -0.000000734 29 6 -0.000000149 0.000003455 -0.000000200 30 6 -0.000000089 0.000002742 -0.000000314 31 6 -0.000000397 0.000003830 0.000000143 32 1 0.000000625 -0.000001808 -0.000002385 33 1 -0.000000232 -0.000001621 0.000001645 34 1 0.000000032 -0.000003155 0.000000808 35 1 0.000000412 0.000002197 -0.000002589 36 1 0.000000586 0.000001333 -0.000003190 37 1 0.000000901 0.000000724 -0.000004420 38 1 -0.000000516 0.000001426 0.000001903 39 1 -0.000000269 0.000002610 0.000000462 40 1 0.000000409 -0.000002903 -0.000001012 41 1 -0.000000231 0.000002770 0.000000243 42 1 -0.000000371 -0.000004209 0.000003095 43 1 0.000000609 -0.000003418 -0.000001654 44 1 -0.000001346 0.000000405 0.000006226 45 1 0.000000399 -0.000001636 -0.000001336 46 1 -0.000000072 0.000002872 -0.000000544 47 1 0.000000121 0.000000328 -0.000000710 48 1 -0.000000354 0.000004867 0.000000088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006226 RMS 0.000001821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000120 RMS 0.000000026 Search for a local minimum. Step number 74 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 74 DE= -7.73D-12 DEPred=-2.40D-11 R= 3.23D-01 Trust test= 3.23D-01 RLast= 7.01D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00091 0.00249 0.00300 0.00379 0.00640 Eigenvalues --- 0.00823 0.00990 0.01231 0.01453 0.01611 Eigenvalues --- 0.01766 0.01873 0.01946 0.02121 0.02124 Eigenvalues --- 0.02180 0.02184 0.02197 0.02230 0.02233 Eigenvalues --- 0.02240 0.02244 0.02256 0.02278 0.02286 Eigenvalues --- 0.02304 0.02316 0.02321 0.02334 0.02499 Eigenvalues --- 0.02540 0.02579 0.03247 0.03347 0.03981 Eigenvalues --- 0.04813 0.04990 0.05197 0.05339 0.05634 Eigenvalues --- 0.05670 0.05750 0.06033 0.06471 0.06616 Eigenvalues --- 0.07646 0.08232 0.08617 0.09411 0.12613 Eigenvalues --- 0.14274 0.15438 0.15593 0.15987 0.15991 Eigenvalues --- 0.15997 0.16002 0.16004 0.16004 0.16017 Eigenvalues --- 0.16033 0.16062 0.16088 0.16561 0.17271 Eigenvalues --- 0.17958 0.19867 0.20360 0.21851 0.22195 Eigenvalues --- 0.22372 0.22875 0.23124 0.23857 0.24078 Eigenvalues --- 0.24341 0.24674 0.24755 0.24973 0.25081 Eigenvalues --- 0.25283 0.25871 0.26557 0.26846 0.27761 Eigenvalues --- 0.28768 0.29492 0.29776 0.30562 0.31830 Eigenvalues --- 0.33297 0.33788 0.34256 0.34676 0.34964 Eigenvalues --- 0.35018 0.35075 0.35379 0.35481 0.35860 Eigenvalues --- 0.35936 0.35951 0.35987 0.36026 0.36067 Eigenvalues --- 0.36150 0.36328 0.36468 0.36506 0.36966 Eigenvalues --- 0.37761 0.41759 0.42291 0.42724 0.43011 Eigenvalues --- 0.43553 0.44780 0.45402 0.46429 0.46654 Eigenvalues --- 0.47054 0.47405 0.47949 0.48219 0.48359 Eigenvalues --- 0.48617 0.49881 0.50216 0.51910 0.52550 Eigenvalues --- 0.53607 0.53914 0.56078 0.57444 0.61419 Eigenvalues --- 0.65569 0.66375 1.28690 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-1.07161787D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.63335 0.36665 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001114 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29424 0.00000 -0.00000 0.00000 0.00000 3.29424 R2 3.23197 0.00000 0.00000 -0.00000 0.00000 3.23197 R3 2.55482 -0.00000 -0.00000 0.00000 0.00000 2.55482 R4 2.53272 0.00000 -0.00000 0.00000 0.00000 2.53272 R5 2.65782 0.00000 0.00000 -0.00000 -0.00000 2.65782 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55153 0.00000 0.00000 0.00000 0.00000 2.55153 R8 2.73095 0.00000 -0.00000 0.00000 0.00000 2.73095 R9 2.53005 0.00000 -0.00000 0.00000 0.00000 2.53005 R10 2.44772 -0.00000 0.00000 -0.00000 -0.00000 2.44772 R11 2.59991 -0.00000 -0.00000 0.00000 0.00000 2.59991 R12 2.49500 0.00000 0.00000 -0.00000 -0.00000 2.49500 R13 2.49655 -0.00000 0.00000 -0.00000 -0.00000 2.49655 R14 2.55513 -0.00000 -0.00000 0.00000 0.00000 2.55514 R15 2.19128 0.00000 -0.00000 0.00000 0.00000 2.19128 R16 2.93565 0.00000 -0.00000 0.00000 0.00000 2.93565 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88452 -0.00000 0.00000 -0.00000 -0.00000 2.88452 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83490 -0.00000 0.00000 -0.00000 -0.00000 2.83490 R21 2.06058 -0.00000 0.00000 -0.00000 -0.00000 2.06058 R22 2.05696 0.00000 0.00000 -0.00000 -0.00000 2.05696 R23 2.05125 0.00000 0.00000 0.00000 0.00000 2.05125 R24 2.62683 0.00000 -0.00000 0.00000 -0.00000 2.62683 R25 2.63089 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.05731 0.00000 0.00000 -0.00000 -0.00000 2.05731 R28 2.05687 -0.00000 -0.00000 0.00000 0.00000 2.05687 R29 2.60848 0.00000 -0.00000 0.00000 0.00000 2.60848 R30 2.62327 0.00000 0.00000 -0.00000 -0.00000 2.62327 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58624 0.00000 -0.00000 -0.00000 -0.00000 2.58624 R33 2.77128 -0.00000 -0.00000 -0.00000 -0.00000 2.77128 R34 2.61400 0.00000 0.00000 -0.00000 -0.00000 2.61400 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 0.00000 -0.00000 0.00000 0.00000 2.03545 R39 2.03388 0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64394 0.00000 -0.00000 0.00000 -0.00000 2.64394 R41 2.64322 -0.00000 0.00000 0.00000 0.00000 2.64322 R42 2.03536 -0.00000 -0.00000 -0.00000 -0.00000 2.03536 R43 2.60995 0.00000 0.00000 0.00000 0.00000 2.60995 R44 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R45 2.61162 -0.00000 -0.00000 0.00000 -0.00000 2.61162 R46 2.04012 -0.00000 0.00000 0.00000 0.00000 2.04012 R47 2.64376 -0.00000 0.00000 -0.00000 -0.00000 2.64376 R48 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64143 -0.00000 0.00000 -0.00000 -0.00000 2.64143 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69603 -0.00000 0.00000 -0.00000 -0.00000 2.69603 A1 1.56030 -0.00000 0.00000 0.00000 0.00000 1.56030 A2 1.86446 -0.00000 -0.00000 0.00000 0.00000 1.86446 A3 2.09305 -0.00000 0.00000 -0.00000 -0.00000 2.09305 A4 1.91283 -0.00000 0.00000 -0.00000 -0.00000 1.91283 A5 2.26839 0.00000 0.00000 0.00000 0.00000 2.26839 A6 1.95332 0.00000 -0.00000 0.00000 0.00000 1.95332 A7 1.79044 -0.00000 -0.00000 0.00000 0.00000 1.79044 A8 1.79170 0.00000 0.00000 -0.00000 -0.00000 1.79170 A9 1.87202 -0.00000 0.00000 -0.00000 -0.00000 1.87202 A10 1.89700 -0.00000 0.00000 0.00000 0.00000 1.89700 A11 1.92941 0.00000 -0.00000 0.00000 -0.00000 1.92941 A12 1.92145 0.00000 -0.00000 0.00000 0.00000 1.92145 A13 1.91215 -0.00000 -0.00000 0.00000 0.00000 1.91215 A14 1.93090 -0.00000 0.00000 -0.00000 -0.00000 1.93090 A15 1.93901 -0.00000 0.00000 -0.00000 -0.00000 1.93901 A16 1.94823 0.00000 0.00000 -0.00000 -0.00000 1.94823 A17 1.85396 0.00000 -0.00000 0.00000 0.00000 1.85396 A18 1.92368 -0.00000 -0.00000 -0.00000 -0.00000 1.92368 A19 1.91271 0.00000 0.00000 -0.00000 -0.00000 1.91271 A20 1.88398 -0.00000 -0.00000 0.00000 0.00000 1.88398 A21 1.92838 -0.00000 0.00000 -0.00000 -0.00000 1.92838 A22 1.90165 0.00000 0.00000 -0.00000 -0.00000 1.90165 A23 1.88102 0.00000 -0.00000 0.00000 0.00000 1.88102 A24 1.89118 0.00000 -0.00000 0.00000 0.00000 1.89118 A25 1.95426 0.00000 -0.00000 0.00000 0.00000 1.95426 A26 1.90677 -0.00000 0.00000 -0.00000 0.00000 1.90677 A27 2.13823 -0.00000 0.00000 -0.00000 -0.00000 2.13823 A28 2.11114 0.00000 -0.00000 0.00000 0.00000 2.11114 A29 2.03381 0.00000 -0.00000 0.00000 0.00000 2.03381 A30 1.91715 0.00000 -0.00000 0.00000 0.00000 1.91715 A31 1.93000 0.00000 0.00000 0.00000 0.00000 1.93000 A32 1.92166 -0.00000 0.00000 -0.00000 -0.00000 1.92166 A33 1.90157 -0.00000 -0.00000 0.00000 0.00000 1.90157 A34 1.89802 -0.00000 0.00000 -0.00000 -0.00000 1.89802 A35 1.89490 -0.00000 -0.00000 -0.00000 -0.00000 1.89490 A36 1.98687 0.00000 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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=-2.860298D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746895 -1.564122 2.599600 2 9 0 -3.557590 -0.955823 1.729732 3 9 0 -6.923193 -0.957235 -1.512988 4 8 0 -0.782841 0.323491 -1.210048 5 7 0 -2.190909 1.985915 0.815894 6 7 0 1.565312 -1.041173 0.233476 7 7 0 -1.983122 2.729350 -0.291896 8 7 0 -3.806839 3.454471 0.811458 9 7 0 8.667544 0.760197 -1.745545 10 6 0 -1.504057 -0.181384 -0.113202 11 6 0 -0.862952 -1.542764 0.272717 12 6 0 -1.381223 0.814032 1.059965 13 6 0 -2.968624 -0.393987 -0.487100 14 6 0 -0.774571 -2.470489 -0.935687 15 6 0 0.493557 -1.360719 0.886906 16 6 0 -3.929622 -0.773404 0.442840 17 6 0 -3.407214 -0.212890 -1.795948 18 6 0 2.658500 -0.932427 1.061717 19 6 0 -5.260531 -0.969402 0.133593 20 6 0 -4.733926 -0.399038 -2.159553 21 6 0 -3.286724 2.421432 1.449943 22 6 0 2.399191 -1.179547 2.382589 23 6 0 -5.637087 -0.774507 -1.183092 24 6 0 3.955960 -0.572925 0.480366 25 6 0 -2.977235 3.597040 -0.246681 26 6 0 5.120939 -0.527770 1.253868 27 6 0 4.037546 -0.266574 -0.881963 28 6 0 6.333092 -0.184573 0.687821 29 6 0 5.244993 0.077241 -1.459731 30 6 0 6.401471 0.120412 -0.675835 31 6 0 7.651560 0.473534 -1.265739 32 1 0 -1.516164 -1.984542 1.025804 33 1 0 -0.338954 1.115955 1.145659 34 1 0 -1.705552 0.376908 1.999110 35 1 0 -0.101740 -2.047461 -1.677242 36 1 0 -1.756312 -2.606965 -1.386010 37 1 0 -0.393776 -3.444126 -0.632789 38 1 0 -1.027186 1.259522 -1.300495 39 1 0 -2.679515 0.075302 -2.539574 40 1 0 -5.971721 -1.259405 0.891289 41 1 0 -5.066858 -0.257678 -3.176753 42 1 0 -3.654094 1.967707 2.355121 43 1 0 3.073913 -1.158343 3.220852 44 1 0 -3.099295 4.356417 -1.000679 45 1 0 5.085765 -0.766915 2.307108 46 1 0 3.138013 -0.301544 -1.477883 47 1 0 7.227694 -0.153347 1.292455 48 1 0 5.299084 0.312969 -2.512668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433428 0.000000 3 F 8.724216 4.673598 0.000000 4 O 4.518472 4.240069 6.279806 0.000000 5 N 4.941160 3.369976 6.039895 2.975021 0.000000 6 N 2.557699 5.337620 8.666713 3.075694 4.859184 7 N 5.852149 4.488477 6.283811 2.841098 1.350211 8 N 7.008582 4.511768 5.880294 4.799385 2.183554 9 N 9.328420 12.824826 15.686769 9.475613 11.223607 10 C 3.786560 2.865861 5.650521 1.406457 2.456047 11 C 2.829567 3.119049 6.344928 2.384935 3.809210 12 C 3.543300 2.884015 6.361675 2.398260 1.445155 13 C 4.970112 2.361542 4.124113 2.411447 2.822511 14 C 3.954062 4.140515 6.358362 2.807431 4.993354 15 C 1.743236 4.157654 7.805798 2.977075 4.290846 16 C 5.210245 1.351953 3.580576 3.719872 3.282702 17 C 6.197038 3.606242 3.605027 2.741956 3.624342 18 C 2.533447 6.251924 9.921621 4.310577 5.665149 19 C 6.521046 2.334063 2.340048 4.850428 4.315322 20 C 7.351622 4.101257 2.350004 4.127310 4.583472 21 C 5.785882 3.399633 5.780853 4.212641 1.338844 22 C 1.710285 5.996625 10.106027 5.029065 5.791693 23 C 7.462404 3.583536 1.340257 4.976950 4.846856 24 C 3.971363 7.626333 11.066938 5.110508 6.666651 25 C 6.971947 4.997157 6.157559 4.057039 2.084010 26 C 4.692257 8.702099 12.365316 6.453692 7.744259 27 C 4.963194 8.061148 11.000591 4.867437 6.837403 28 C 6.063304 9.975269 13.459928 7.382177 8.796932 29 C 6.277350 9.419414 12.212196 6.038026 8.007131 30 C 6.748360 10.301841 13.394358 7.207008 8.918203 31 C 8.171126 11.690208 14.646900 8.435919 10.173235 32 H 2.788372 2.391902 6.061088 3.296030 4.032849 33 H 3.236638 3.872082 7.397211 2.524756 2.072514 34 H 3.184757 2.297560 6.429506 3.339603 2.055353 35 H 4.386932 4.974137 6.909978 2.510693 5.181551 36 H 4.820648 3.959636 5.425348 3.092924 5.111927 37 H 3.909461 4.667213 7.042207 3.831388 5.900315 38 H 5.131380 4.526916 6.302544 0.971617 2.522103 39 H 6.390547 4.478974 4.486515 2.329508 3.892087 40 H 6.939091 2.573554 2.603296 5.817702 4.983204 41 H 8.298961 5.180626 2.589107 4.749577 5.407958 42 H 5.648211 2.991229 5.848466 4.863946 2.123785 43 H 2.442464 6.800095 11.063084 6.058322 6.586998 44 H 7.925147 5.990415 6.566548 4.655565 3.121599 45 H 4.421186 8.664677 12.603350 6.928196 7.921602 46 H 4.892588 7.453051 10.082610 3.979384 6.236289 47 H 6.760154 10.823933 14.448680 8.405865 9.670245 48 H 7.097970 9.901942 12.328699 6.219866 8.365289 6 7 8 9 10 6 N 0.000000 7 N 5.204253 0.000000 8 N 7.028862 2.251474 0.000000 9 N 7.589674 10.928282 13.015668 0.000000 10 C 3.206314 2.955302 4.401960 10.344688 0.000000 11 C 2.479839 4.452474 5.824867 10.010363 1.553481 12 C 3.578678 2.420384 3.594063 10.433193 1.543458 13 C 4.636233 3.280938 4.147227 11.760792 1.526420 14 C 2.980762 5.377118 6.881303 10.012329 2.539416 15 C 1.295276 4.924651 6.456405 8.845459 2.526165 16 C 5.505437 4.074063 4.245691 12.877482 2.557936 17 C 5.434210 3.598193 4.517500 12.114010 2.540597 18 C 1.375815 6.065108 7.817168 6.845021 4.389917 19 C 6.826951 4.960163 4.705675 14.160294 3.846164 20 C 6.768998 4.565291 4.953376 13.457884 3.829750 21 C 6.083723 2.197316 1.321118 12.485006 3.520793 22 C 2.309369 6.452675 7.902999 7.752184 4.739266 23 C 7.345225 5.140302 5.021185 14.397713 4.310267 24 C 2.448552 6.839160 8.751605 5.378747 5.506124 25 C 6.509862 1.320299 1.352119 12.078706 4.057654 26 C 3.734603 7.966549 9.785663 4.820140 6.773435 27 C 2.820664 6.750718 8.845803 4.820468 5.595320 28 C 4.865379 8.866240 10.773864 3.501932 7.877978 29 C 4.202124 7.787373 9.924699 3.501710 6.886922 30 C 5.056140 8.789503 10.841475 2.586251 7.931267 31 C 6.448597 9.943047 12.020635 1.159574 9.251085 32 H 3.318618 4.916825 5.905591 10.905131 2.132806 33 H 3.018528 2.715308 4.196019 9.465867 2.150647 34 H 3.978312 3.295412 3.911180 11.034966 2.194117 35 H 2.728099 5.317585 7.084677 9.208037 2.809797 36 H 4.013431 5.452044 6.765688 10.960101 2.750839 37 H 3.219103 6.383889 7.831060 10.050973 3.485424 38 H 3.790424 2.022742 4.123666 9.717777 1.926987 39 H 5.191809 3.546969 4.890712 11.395407 2.708296 40 H 7.568832 5.763594 5.187843 15.011321 4.704377 41 H 7.498613 5.172442 5.592273 13.846234 4.699438 42 H 6.387248 3.221637 2.148650 13.042098 3.915849 43 H 3.348734 7.281976 8.627166 7.722344 5.747015 44 H 7.239867 2.096559 2.144286 12.326643 4.891220 45 H 4.094967 8.303485 9.956680 5.620072 7.044607 46 H 2.439096 6.067859 8.220688 5.636901 4.840000 47 H 5.828571 9.780555 11.619322 3.483845 8.844214 48 H 4.828670 7.987569 10.190029 3.483535 7.230805 11 12 13 14 15 11 C 0.000000 12 C 2.538277 0.000000 13 C 2.516121 2.524393 0.000000 14 C 1.526016 3.890852 3.054007 0.000000 15 C 1.500162 2.876507 3.848267 2.482254 0.000000 16 C 3.166278 3.065148 1.390058 3.838591 4.484043 17 C 3.538532 3.649034 1.392207 3.573180 4.871471 18 C 3.660008 4.401077 5.861167 4.259253 2.213813 19 C 4.436980 4.368962 2.443194 4.849789 5.816368 20 C 4.712588 4.803900 2.431752 4.633061 6.126363 21 C 4.793264 2.523243 3.432188 5.994418 5.377007 22 C 3.901931 4.473837 6.137235 4.769722 2.429266 23 C 5.049947 5.066275 2.783863 5.155738 6.497179 24 C 4.919920 5.544827 6.994131 5.289978 3.574091 25 C 5.581894 3.464060 3.998271 6.491638 6.157174 26 C 6.148156 6.641998 8.275862 6.582199 4.716050 27 C 5.193922 5.856778 7.018445 5.293070 4.109247 28 C 7.334852 7.787577 9.377964 7.640685 5.960128 29 C 6.552311 7.127304 8.284418 6.557492 5.490954 30 C 7.512506 8.004026 9.386102 7.633863 6.288033 31 C 8.884212 9.333596 10.683969 8.931735 7.696452 32 H 1.090410 2.802033 2.632182 2.152568 2.108892 33 H 2.846997 1.088497 3.443979 4.169454 2.625632 34 H 2.715795 1.085477 2.893245 4.193736 3.015365 35 H 2.153254 4.161433 3.517021 1.086995 2.720450 36 H 2.163790 4.222168 2.678621 1.088683 3.432373 37 H 2.157602 4.687470 3.994298 1.088448 2.727163 38 H 3.217883 2.428081 2.676730 3.756312 3.736716 39 H 3.718470 3.897174 2.125198 3.561224 4.885827 40 H 5.153877 5.039867 3.415772 5.640473 6.466074 41 H 5.587764 5.716838 3.414000 5.323780 6.974829 42 H 4.944723 2.859080 3.758415 6.230462 5.516981 43 H 4.933375 5.329910 7.130597 5.814583 3.485183 44 H 6.436078 4.443705 4.779872 7.212157 7.011220 45 H 6.334660 6.773233 8.533455 6.910963 4.843341 46 H 4.540149 5.301762 6.187182 4.506286 3.702327 47 H 8.272176 8.666218 10.353243 8.623805 6.853526 48 H 7.012332 7.592185 8.541528 6.864677 6.119756 16 17 18 19 20 16 C 0.000000 17 C 2.366274 0.000000 18 C 6.619036 6.743654 0.000000 19 C 1.380350 2.780327 7.973319 0.000000 20 C 2.749455 1.388173 8.081401 2.420981 0.000000 21 C 3.410947 4.182103 6.837015 4.138412 4.803948 22 C 6.631851 7.218652 1.368581 7.985830 8.492444 23 C 2.357773 2.379777 8.595398 1.383271 1.382083 24 C 7.888219 7.715411 1.466497 9.231530 9.083696 25 C 4.525844 4.135297 7.347753 5.119613 4.765888 26 C 9.090145 9.062556 2.502853 10.451075 10.430071 27 C 8.092449 7.500847 2.474474 9.379741 8.865016 28 C 10.282511 10.052039 3.768516 11.633366 11.429454 29 C 9.408343 8.663597 3.750610 10.677086 10.014760 30 C 10.429852 9.878059 4.258802 11.740747 11.245814 31 C 11.772760 11.092736 5.685458 13.067605 12.448316 32 H 2.762513 3.831071 4.305352 3.980808 4.797324 33 H 4.117831 4.453437 3.631480 5.440120 5.703982 34 H 2.948166 4.200712 4.651667 4.234451 5.202655 35 H 4.557482 3.782314 4.045260 5.572652 4.940351 36 H 3.380815 2.936856 5.318459 4.155761 3.786753 37 H 4.559818 4.568877 4.300740 5.513339 5.517289 38 H 3.949195 2.842183 4.895811 4.994589 4.150750 39 H 3.343331 1.079621 6.517608 3.859906 2.142434 40 H 2.146503 3.859162 8.638094 1.078886 3.402940 41 H 3.828933 2.159408 8.837480 3.391526 1.079593 42 H 3.353569 4.695458 7.066294 4.017765 5.210547 43 H 7.544205 8.250284 2.210310 8.889872 9.512501 44 H 5.393353 4.648208 8.085638 5.858486 5.160364 45 H 9.206125 9.448423 2.733132 10.574072 10.794106 46 H 7.339161 6.553551 2.660360 8.577787 7.902000 47 H 11.206784 11.074433 4.640877 12.568400 12.452192 48 H 9.751114 8.751562 4.615184 10.961415 10.064439 21 22 23 24 25 21 C 0.000000 22 C 6.794594 0.000000 23 C 4.761419 8.801131 0.000000 24 C 7.897007 2.531792 9.738289 0.000000 25 C 2.087192 7.657336 5.202125 8.123201 0.000000 26 C 8.912072 3.017737 11.033348 1.399114 9.211195 27 C 8.142979 3.764974 9.692636 1.398731 8.033570 28 C 9.995647 4.397476 12.129861 2.417564 10.092377 29 C 9.314056 4.943838 10.918868 2.418326 9.025824 30 C 10.182080 5.202124 12.082428 2.792498 10.011555 31 C 11.437452 6.605329 13.347382 4.219174 11.125019 32 H 4.767325 4.221242 4.829639 5.677526 5.908299 33 H 3.238241 3.781106 6.088279 4.662748 3.880066 34 H 2.642304 4.406645 5.187402 5.938138 4.126742 35 H 6.316203 4.846665 5.701286 4.826433 6.494256 36 H 5.972401 5.788615 4.296451 6.344345 6.424826 37 H 6.863796 4.692706 5.909485 5.329456 7.510084 38 H 3.744391 5.590548 5.040064 5.600095 3.221367 39 H 4.667899 7.183007 3.362953 7.319136 4.212913 40 H 4.590192 8.503089 2.156423 9.959868 5.817815 41 H 5.634964 9.354037 2.137044 9.740900 5.273584 42 H 1.077114 6.822626 4.896014 8.239080 3.143602 43 H 7.510567 1.076283 9.768500 2.937854 8.441199 44 H 3.128074 8.504513 5.727132 8.733185 1.077063 45 H 8.999937 2.719125 11.276573 2.156636 9.517242 46 H 7.567299 4.027406 8.792780 2.139492 7.356023 47 H 10.826231 5.055287 13.115516 3.397025 10.980661 48 H 9.688344 5.882221 11.070240 3.398094 9.187887 26 27 28 29 30 26 C 0.000000 27 C 2.409095 0.000000 28 C 1.381126 2.782172 0.000000 29 C 2.782993 1.382010 2.421670 0.000000 30 C 2.404923 2.404244 1.399017 1.397783 0.000000 31 C 3.708784 3.708928 2.447011 2.446681 1.426677 32 H 6.798921 6.118389 8.060083 7.492802 8.367517 33 H 5.702979 5.017608 6.813016 6.248796 7.052821 34 H 6.926384 6.457385 8.164223 7.769392 8.540781 35 H 6.178774 4.575775 7.104290 5.757536 6.927788 36 H 7.654318 6.268993 8.695241 7.498577 8.630895 37 H 6.517414 5.458528 7.590747 6.699221 7.673536 38 H 6.893375 5.306189 7.759671 6.384620 7.541400 39 H 8.694882 6.927009 9.576570 7.997742 9.270375 40 H 11.122673 10.213499 12.353344 11.538137 12.548134 41 H 11.112810 9.389158 12.037405 10.459187 11.743939 42 H 9.189198 8.638984 10.351622 9.865126 10.663657 43 H 2.908085 4.307776 4.241076 5.305479 5.281290 44 H 9.823976 8.504154 10.603846 9.388782 10.407392 45 H 1.080621 3.394007 2.125333 3.863551 3.378814 46 H 3.383140 1.079584 3.861669 2.140834 3.386958 47 H 2.140117 3.862378 1.080218 3.399824 2.152151 48 H 3.863337 2.141622 3.399978 1.080356 2.150882 31 32 33 34 35 31 C 0.000000 32 H 9.764245 0.000000 33 H 8.371133 3.318625 0.000000 34 H 9.910809 2.561179 1.772613 0.000000 35 H 8.163236 3.051395 4.246439 4.686719 0.000000 36 H 9.900101 2.502384 4.719998 4.512771 1.770725 37 H 8.970848 2.478119 4.894918 4.821612 1.768287 38 H 8.714334 4.021780 2.545181 3.482324 3.454638 39 H 10.416926 4.278815 4.487998 4.651797 3.448863 40 H 13.901426 4.516183 6.118423 4.701594 6.455623 41 H 12.881956 5.766365 6.551579 6.204081 5.486734 42 H 11.964991 4.685947 3.630211 2.540512 6.708259 43 H 6.614180 5.154576 4.596360 5.166521 5.904798 44 H 11.433631 6.842565 4.767268 5.174722 7.103008 45 H 4.570258 6.834458 5.858476 6.893850 6.665212 46 H 4.584524 5.546377 4.580566 6.000825 3.685644 47 H 2.667770 8.937530 7.673776 8.976827 8.131874 48 H 2.667351 8.015419 6.768723 8.332175 5.953021 36 37 38 39 40 36 H 0.000000 37 H 1.767678 0.000000 38 H 3.935563 4.792842 0.000000 39 H 3.062282 4.609426 2.380731 0.000000 40 H 4.977116 6.181367 5.966350 4.938713 0.000000 41 H 4.436848 6.201846 4.705442 2.493247 4.286163 42 H 6.206871 6.988935 4.556940 5.337512 4.234200 43 H 6.830282 5.665706 6.565643 8.234460 9.341338 44 H 7.102166 8.264602 3.738220 4.568627 6.585425 45 H 7.989926 6.770215 7.381694 9.192346 11.158633 46 H 5.410898 4.802451 4.451660 5.925608 9.461381 47 H 9.690551 8.521889 8.767134 10.624948 13.251750 48 H 7.718418 7.075192 6.510531 7.982183 11.878145 41 42 43 44 45 41 H 0.000000 42 H 6.127794 0.000000 43 H 10.392916 7.469121 0.000000 44 H 5.467766 4.156336 9.292061 0.000000 45 H 11.550229 9.157816 2.244034 10.207115 0.000000 46 H 8.379020 8.122447 4.776644 7.799252 4.282110 47 H 13.082076 11.137390 4.688564 11.499702 2.448234 48 H 10.402855 10.324385 6.323717 9.442899 4.943874 46 47 48 46 H 0.000000 47 H 4.941885 0.000000 48 H 2.473587 4.291381 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900901 0.0620265 0.0603177 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3734530141 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3336371251 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125083.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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 238. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 2800 2614. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 238. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 1329 229. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55927188 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 0.000000657 -0.000003267 -0.000002048 2 9 0.000000402 -0.000003325 -0.000000787 3 9 0.000000137 0.000000027 -0.000000513 4 8 -0.000000216 0.000001383 0.000000631 5 7 -0.000000574 -0.000001711 0.000002969 6 7 0.000000332 0.000000156 -0.000001421 7 7 -0.000000835 -0.000000200 0.000003892 8 7 -0.000000923 -0.000002222 0.000005087 9 7 -0.000000448 0.000004790 0.000000387 10 6 0.000000040 -0.000000320 0.000000018 11 6 0.000000399 -0.000000551 -0.000001869 12 6 -0.000000153 -0.000001794 0.000001350 13 6 0.000000041 -0.000000198 -0.000000147 14 6 0.000000607 0.000000981 -0.000003099 15 6 0.000000455 -0.000001061 -0.000001687 16 6 0.000000185 -0.000001734 -0.000000565 17 6 -0.000000141 0.000001404 0.000000147 18 6 0.000000288 -0.000000674 -0.000001321 19 6 0.000000267 -0.000001685 -0.000000702 20 6 -0.000000122 0.000001499 0.000000052 21 6 -0.000000567 -0.000002888 0.000003716 22 6 0.000000532 -0.000002500 -0.000001623 23 6 0.000000090 -0.000000037 -0.000000431 24 6 0.000000220 0.000000496 -0.000000980 25 6 -0.000001070 -0.000000502 0.000005180 26 6 0.000000224 -0.000000214 -0.000001029 27 6 -0.000000062 0.000002323 -0.000000591 28 6 0.000000039 0.000000872 -0.000000591 29 6 -0.000000238 0.000003424 -0.000000247 30 6 -0.000000134 0.000002727 -0.000000288 31 6 -0.000000123 0.000003916 0.000000021 32 1 0.000000628 -0.000001805 -0.000002358 33 1 -0.000000248 -0.000001626 0.000001652 34 1 0.000000036 -0.000003175 0.000000777 35 1 0.000000409 0.000002205 -0.000002583 36 1 0.000000601 0.000001337 -0.000003179 37 1 0.000000903 0.000000725 -0.000004421 38 1 -0.000000507 0.000001439 0.000001900 39 1 -0.000000275 0.000002602 0.000000479 40 1 0.000000415 -0.000002902 -0.000001015 41 1 -0.000000239 0.000002771 0.000000244 42 1 -0.000000386 -0.000004186 0.000003065 43 1 0.000000582 -0.000003403 -0.000001709 44 1 -0.000001363 0.000000447 0.000006192 45 1 0.000000397 -0.000001616 -0.000001354 46 1 -0.000000075 0.000002855 -0.000000546 47 1 0.000000150 0.000000351 -0.000000715 48 1 -0.000000336 0.000004862 0.000000058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006192 RMS 0.000001820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000119 RMS 0.000000018 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= -1.05D-11 DEPred=-2.86D-12 R= 3.66D+00 Trust test= 3.66D+00 RLast= 3.98D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00095 0.00228 0.00312 0.00386 0.00625 Eigenvalues --- 0.00830 0.00994 0.01272 0.01449 0.01610 Eigenvalues --- 0.01761 0.01873 0.01944 0.02122 0.02124 Eigenvalues --- 0.02180 0.02189 0.02202 0.02229 0.02233 Eigenvalues --- 0.02241 0.02244 0.02256 0.02277 0.02286 Eigenvalues --- 0.02304 0.02316 0.02321 0.02334 0.02505 Eigenvalues --- 0.02542 0.02583 0.03244 0.03351 0.04034 Eigenvalues --- 0.04824 0.04998 0.05191 0.05340 0.05643 Eigenvalues --- 0.05673 0.05749 0.06034 0.06481 0.06584 Eigenvalues --- 0.07624 0.08174 0.08536 0.09428 0.12555 Eigenvalues --- 0.14643 0.15406 0.15585 0.15986 0.15989 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16013 Eigenvalues --- 0.16032 0.16059 0.16092 0.16529 0.17252 Eigenvalues --- 0.18077 0.19793 0.20522 0.21861 0.22179 Eigenvalues --- 0.22597 0.22853 0.23098 0.23940 0.24080 Eigenvalues --- 0.24349 0.24681 0.24756 0.24969 0.25080 Eigenvalues --- 0.25279 0.25852 0.26658 0.27174 0.27978 Eigenvalues --- 0.28826 0.29505 0.29982 0.30594 0.32059 Eigenvalues --- 0.33196 0.33813 0.34251 0.34676 0.34959 Eigenvalues --- 0.35019 0.35069 0.35364 0.35500 0.35875 Eigenvalues --- 0.35935 0.35955 0.35989 0.36030 0.36058 Eigenvalues --- 0.36144 0.36322 0.36473 0.36515 0.36899 Eigenvalues --- 0.37642 0.41718 0.42200 0.42694 0.43009 Eigenvalues --- 0.43554 0.44986 0.45431 0.46464 0.46724 Eigenvalues --- 0.47034 0.47399 0.47957 0.48228 0.48349 Eigenvalues --- 0.48579 0.49665 0.50156 0.51924 0.52621 Eigenvalues --- 0.53602 0.53847 0.56033 0.57482 0.62023 Eigenvalues --- 0.65554 0.66467 1.28772 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-3.82947363D-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= 9.53469333D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000990 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29424 -0.00000 0.00000 -0.00000 -0.00000 3.29424 R2 3.23197 -0.00000 0.00000 -0.00000 -0.00000 3.23197 R3 2.55482 0.00000 0.00000 0.00000 0.00000 2.55482 R4 2.53272 -0.00000 0.00000 -0.00000 -0.00000 2.53272 R5 2.65782 0.00000 0.00000 0.00000 0.00000 2.65782 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55153 0.00000 0.00000 -0.00000 -0.00000 2.55153 R8 2.73095 -0.00000 0.00000 -0.00000 -0.00000 2.73095 R9 2.53005 -0.00000 0.00000 -0.00000 -0.00000 2.53005 R10 2.44772 0.00000 0.00000 0.00000 0.00000 2.44772 R11 2.59991 -0.00000 0.00000 -0.00000 -0.00000 2.59991 R12 2.49500 0.00000 0.00000 0.00000 0.00000 2.49500 R13 2.49655 -0.00000 0.00000 0.00000 0.00000 2.49655 R14 2.55514 0.00000 0.00000 -0.00000 -0.00000 2.55513 R15 2.19128 -0.00000 0.00000 -0.00000 -0.00000 2.19128 R16 2.93565 -0.00000 0.00000 -0.00000 -0.00000 2.93565 R17 2.91671 -0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88452 0.00000 0.00000 0.00000 0.00000 2.88452 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83490 0.00000 0.00000 0.00000 0.00000 2.83490 R21 2.06058 0.00000 0.00000 0.00000 0.00000 2.06058 R22 2.05696 -0.00000 0.00000 0.00000 0.00000 2.05696 R23 2.05125 0.00000 0.00000 0.00000 0.00000 2.05125 R24 2.62683 0.00000 0.00000 0.00000 0.00000 2.62683 R25 2.63089 -0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05731 -0.00000 0.00000 0.00000 0.00000 2.05731 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 0.00000 -0.00000 -0.00000 2.60848 R30 2.62327 -0.00000 0.00000 0.00000 0.00000 2.62327 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58624 -0.00000 0.00000 0.00000 0.00000 2.58624 R33 2.77128 0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61400 -0.00000 0.00000 -0.00000 -0.00000 2.61400 R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 -0.00000 0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 -0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64394 -0.00000 0.00000 0.00000 0.00000 2.64394 R41 2.64322 0.00000 0.00000 -0.00000 -0.00000 2.64322 R42 2.03536 0.00000 0.00000 0.00000 0.00000 2.03536 R43 2.60995 -0.00000 0.00000 -0.00000 -0.00000 2.60995 R44 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R45 2.61162 0.00000 0.00000 0.00000 0.00000 2.61162 R46 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R47 2.64376 0.00000 0.00000 0.00000 0.00000 2.64376 R48 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64143 0.00000 0.00000 0.00000 0.00000 2.64143 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69603 0.00000 0.00000 0.00000 0.00000 2.69603 A1 1.56030 0.00000 0.00000 0.00000 0.00000 1.56030 A2 1.86446 -0.00000 0.00000 -0.00000 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0.00000 2.10744 A59 2.25153 -0.00000 0.00000 -0.00000 -0.00000 2.25153 A60 2.06725 -0.00000 0.00000 -0.00000 -0.00000 2.06725 A61 2.08313 0.00000 0.00000 0.00000 0.00000 2.08313 A62 2.13281 0.00000 0.00000 -0.00000 -0.00000 2.13281 A63 2.12401 -0.00000 0.00000 0.00000 0.00000 2.12401 A64 2.08449 -0.00000 0.00000 -0.00000 -0.00000 2.08449 A65 2.07468 0.00000 0.00000 -0.00000 -0.00000 2.07468 A66 2.00367 -0.00000 0.00000 -0.00000 -0.00000 2.00367 A67 2.12316 0.00000 0.00000 -0.00000 -0.00000 2.12316 A68 2.15634 0.00000 0.00000 0.00000 0.00000 2.15634 A69 2.10856 0.00000 0.00000 0.00000 0.00000 2.10856 A70 2.09971 -0.00000 0.00000 0.00000 0.00000 2.09971 A71 2.07490 -0.00000 0.00000 -0.00000 -0.00000 2.07490 A72 2.10904 -0.00000 0.00000 -0.00000 -0.00000 2.10904 A73 2.07365 -0.00000 0.00000 -0.00000 -0.00000 2.07365 A74 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A75 2.09042 0.00000 0.00000 0.00000 0.00000 2.09042 A76 2.09975 0.00000 0.00000 0.00000 0.00000 2.09975 A77 2.09302 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D85 0.00360 0.00000 0.00000 -0.00000 -0.00000 0.00360 D86 -3.13952 0.00000 0.00000 -0.00000 -0.00000 -3.13952 D87 -3.13984 -0.00000 0.00000 0.00000 0.00000 -3.13984 D88 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D89 -3.07091 -0.00000 0.00000 -0.00001 -0.00001 -3.07093 D90 0.07038 -0.00000 0.00000 -0.00001 -0.00001 0.07036 D91 0.07260 -0.00000 0.00000 -0.00001 -0.00001 0.07259 D92 -3.06929 -0.00000 0.00000 -0.00001 -0.00001 -3.06931 D93 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D94 -0.00070 -0.00000 0.00000 0.00000 0.00000 -0.00070 D95 -0.00256 -0.00000 0.00000 0.00000 0.00000 -0.00256 D96 3.13805 -0.00000 0.00000 0.00000 0.00000 3.13805 D97 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D98 -0.00092 -0.00000 0.00000 -0.00000 -0.00000 -0.00092 D99 -0.00202 -0.00000 0.00000 -0.00000 -0.00000 -0.00202 D100 3.14057 0.00000 0.00000 -0.00000 -0.00000 3.14057 D101 -3.13963 0.00000 0.00000 -0.00000 -0.00000 -3.13963 D102 0.00728 0.00000 0.00000 -0.00000 -0.00000 0.00728 D103 0.00227 0.00000 0.00000 -0.00000 -0.00000 0.00227 D104 -3.13401 -0.00000 0.00000 -0.00000 -0.00000 -3.13401 D105 3.14046 -0.00000 0.00000 0.00000 0.00000 3.14047 D106 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 D107 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D108 -3.14141 -0.00000 0.00000 0.00000 0.00000 -3.14141 D109 -0.00169 -0.00000 0.00000 0.00000 0.00000 -0.00169 D110 -3.14041 -0.00000 0.00000 -0.00000 -0.00000 -3.14041 D111 3.13466 0.00000 0.00000 0.00000 0.00000 3.13466 D112 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00406 D113 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D114 -3.14099 -0.00000 0.00000 -0.00000 -0.00000 -3.14099 D115 3.13998 -0.00000 0.00000 -0.00000 -0.00000 3.13998 D116 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13897 0.00000 0.00000 0.00000 0.00000 3.13898 D120 -0.00120 -0.00000 0.00000 0.00000 0.00000 -0.00120 D121 0.00059 0.00000 0.00000 -0.00000 -0.00000 0.00059 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000051 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.372181D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746892 -1.564136 2.599594 2 9 0 -3.557587 -0.955817 1.729733 3 9 0 -6.923198 -0.957227 -1.512978 4 8 0 -0.782842 0.323485 -1.210056 5 7 0 -2.190902 1.985913 0.815891 6 7 0 1.565311 -1.041175 0.233473 7 7 0 -1.983120 2.729346 -0.291902 8 7 0 -3.806826 3.454476 0.811465 9 7 0 8.667542 0.760211 -1.745536 10 6 0 -1.504056 -0.181387 -0.113207 11 6 0 -0.862954 -1.542768 0.272711 12 6 0 -1.381217 0.814028 1.059959 13 6 0 -2.968625 -0.393988 -0.487101 14 6 0 -0.774573 -2.470493 -0.935693 15 6 0 0.493555 -1.360726 0.886901 16 6 0 -3.929622 -0.773400 0.442842 17 6 0 -3.407218 -0.212893 -1.795948 18 6 0 2.658497 -0.932431 1.061715 19 6 0 -5.260532 -0.969395 0.133599 20 6 0 -4.733932 -0.399038 -2.159550 21 6 0 -3.286710 2.421436 1.449948 22 6 0 2.399188 -1.179558 2.382586 23 6 0 -5.637091 -0.774502 -1.183086 24 6 0 3.955957 -0.572925 0.480367 25 6 0 -2.977229 3.597040 -0.246680 26 6 0 5.120933 -0.527757 1.253873 27 6 0 4.037547 -0.266583 -0.881964 28 6 0 6.333086 -0.184556 0.687828 29 6 0 5.244994 0.077236 -1.459729 30 6 0 6.401469 0.120420 -0.675829 31 6 0 7.651558 0.473546 -1.265731 32 1 0 -1.516166 -1.984546 1.025797 33 1 0 -0.338947 1.115950 1.145650 34 1 0 -1.705543 0.376905 1.999105 35 1 0 -0.101741 -2.047466 -1.677248 36 1 0 -1.756314 -2.606966 -1.386017 37 1 0 -0.393780 -3.444131 -0.632796 38 1 0 -1.027187 1.259516 -1.300503 39 1 0 -2.679519 0.075295 -2.539577 40 1 0 -5.971722 -1.259393 0.891297 41 1 0 -5.066865 -0.257680 -3.176749 42 1 0 -3.654075 1.967713 2.355129 43 1 0 3.073910 -1.158358 3.220850 44 1 0 -3.099292 4.356416 -1.000678 45 1 0 5.085756 -0.766894 2.307115 46 1 0 3.138016 -0.301563 -1.477887 47 1 0 7.227686 -0.153320 1.292466 48 1 0 5.299087 0.312956 -2.512668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433424 0.000000 3 F 8.724212 4.673598 0.000000 4 O 4.518477 4.240069 6.279806 0.000000 5 N 4.941162 3.369972 6.039895 2.975022 0.000000 6 N 2.557699 5.337618 8.666714 3.075694 4.859177 7 N 5.852154 4.488472 6.283806 2.841098 1.350211 8 N 7.008582 4.511765 5.880301 4.799388 2.183554 9 N 9.328421 12.824821 15.686773 9.475612 11.223593 10 C 3.786562 2.865861 5.650521 1.406457 2.456048 11 C 2.829566 3.119050 6.344928 2.384935 3.809210 12 C 3.543302 2.884014 6.361675 2.398260 1.445155 13 C 4.970111 2.361542 4.124113 2.411448 2.822511 14 C 3.954060 4.140520 6.358366 2.807429 4.993354 15 C 1.743236 4.157652 7.805797 2.977077 4.290844 16 C 5.210242 1.351953 3.580576 3.719872 3.282700 17 C 6.197038 3.606241 3.605027 2.741956 3.624345 18 C 2.533447 6.251920 9.921620 4.310579 5.665142 19 C 6.521042 2.334063 2.340048 4.850428 4.315321 20 C 7.351621 4.101257 2.350004 4.127310 4.583475 21 C 5.785881 3.399631 5.780861 4.212644 1.338844 22 C 1.710285 5.996619 10.106025 5.029069 5.791689 23 C 7.462401 3.583536 1.340257 4.976950 4.846857 24 C 3.971363 7.626327 11.066939 5.110509 6.666641 25 C 6.971950 4.997152 6.157559 4.057041 2.084010 26 C 4.692257 8.702091 12.365315 6.453690 7.744242 27 C 4.963194 8.061145 11.000595 4.867440 6.837399 28 C 6.063304 9.975261 13.459928 7.382175 8.796915 29 C 6.277350 9.419411 12.212201 6.038028 8.007125 30 C 6.748360 10.301835 13.394360 7.207007 8.918191 31 C 8.171126 11.690202 14.646903 8.435919 10.173221 32 H 2.788371 2.391905 6.061086 3.296030 4.032849 33 H 3.236644 3.872081 7.397211 2.524756 2.072514 34 H 3.184755 2.297558 6.429507 3.339602 2.055353 35 H 4.386931 4.974142 6.909984 2.510692 5.181552 36 H 4.820646 3.959644 5.425353 3.092921 5.111928 37 H 3.909457 4.667218 7.042209 3.831388 5.900315 38 H 5.131386 4.526915 6.302543 0.971617 2.522104 39 H 6.390548 4.478974 4.486515 2.329508 3.892091 40 H 6.939086 2.573554 2.603296 5.817702 4.983201 41 H 8.298960 5.180626 2.589107 4.749577 5.407961 42 H 5.648206 2.991230 5.848478 4.863950 2.123785 43 H 2.442463 6.800089 11.063081 6.058327 6.586996 44 H 7.925152 5.990409 6.566545 4.655567 3.121599 45 H 4.421186 8.664666 12.603346 6.928193 7.921581 46 H 4.892588 7.453052 10.082617 3.979391 6.236292 47 H 6.760153 10.823923 14.448678 8.405862 9.670224 48 H 7.097970 9.901941 12.328707 6.219869 8.365287 6 7 8 9 10 6 N 0.000000 7 N 5.204249 0.000000 8 N 7.028855 2.251474 0.000000 9 N 7.589674 10.928273 13.015651 0.000000 10 C 3.206312 2.955301 4.401962 10.344685 0.000000 11 C 2.479839 4.452473 5.824868 10.010364 1.553481 12 C 3.578671 2.420384 3.594063 10.433180 1.543458 13 C 4.636233 3.280935 4.147232 11.760792 1.526420 14 C 2.980765 5.377117 6.881307 10.012334 2.539416 15 C 1.295276 4.924651 6.456403 8.845459 2.526165 16 C 5.505435 4.074058 4.245692 12.877480 2.557936 17 C 5.434211 3.598192 4.517509 12.114013 2.540597 18 C 1.375815 6.065105 7.817159 6.845021 4.389916 19 C 6.826951 4.960158 4.705678 14.160294 3.846164 20 C 6.768999 4.565289 4.953386 13.457888 3.829750 21 C 6.083715 2.197316 1.321118 12.484988 3.520795 22 C 2.309370 6.452677 7.902993 7.752184 4.739266 23 C 7.345226 5.140298 5.021192 14.397716 4.310267 24 C 2.448552 6.839155 8.751593 5.378748 5.506122 25 C 6.509858 1.320299 1.352119 12.078694 4.057655 26 C 3.734604 7.966537 9.785641 4.820140 6.773430 27 C 2.820664 6.750718 8.845799 4.820469 5.595320 28 C 4.865380 8.866227 10.773841 3.501932 7.877974 29 C 4.202124 7.787371 9.924692 3.501710 6.886921 30 C 5.056141 8.789495 10.841460 2.586251 7.931264 31 C 6.448597 9.943038 12.020618 1.159574 9.251082 32 H 3.318618 4.916823 5.905592 10.905131 2.132806 33 H 3.018518 2.715310 4.196018 9.465851 2.150647 34 H 3.978303 3.295412 3.911179 11.034951 2.194117 35 H 2.728102 5.317584 7.084681 9.208042 2.809797 36 H 4.013433 5.452042 6.765694 10.960105 2.750839 37 H 3.219108 6.383888 7.831063 10.050982 3.485424 38 H 3.790423 2.022742 4.123670 9.717774 1.926987 39 H 5.191810 3.546971 4.890723 11.395412 2.708296 40 H 7.568831 5.763588 5.187843 15.011320 4.704377 41 H 7.498615 5.172441 5.592285 13.846241 4.699438 42 H 6.387239 3.221637 2.148650 13.042076 3.915852 43 H 3.348734 7.281979 8.627160 7.722345 5.747015 44 H 7.239864 2.096559 2.144287 12.326633 4.891221 45 H 4.094967 8.303469 9.956653 5.620073 7.044601 46 H 2.439095 6.067867 8.220693 5.636901 4.840003 47 H 5.828571 9.780538 11.619294 3.483845 8.844208 48 H 4.828670 7.987571 10.190028 3.483535 7.230805 11 12 13 14 15 11 C 0.000000 12 C 2.538276 0.000000 13 C 2.516121 2.524394 0.000000 14 C 1.526016 3.890852 3.054010 0.000000 15 C 1.500162 2.876504 3.848267 2.482254 0.000000 16 C 3.166279 3.065147 1.390058 3.838595 4.484042 17 C 3.538531 3.649035 1.392207 3.573180 4.871472 18 C 3.660008 4.401070 5.861165 4.259255 2.213813 19 C 4.436981 4.368962 2.443194 4.849794 5.816367 20 C 4.712587 4.803901 2.431752 4.633063 6.126363 21 C 4.793266 2.523243 3.432193 5.994421 5.377004 22 C 3.901931 4.473834 6.137234 4.769722 2.429266 23 C 5.049947 5.066275 2.783863 5.155741 6.497179 24 C 4.919921 5.544817 6.994130 5.289982 3.574091 25 C 5.581895 3.464060 3.998272 6.491640 6.157174 26 C 6.148156 6.641983 8.275859 6.582205 4.716050 27 C 5.193922 5.856773 7.018447 5.293071 4.109247 28 C 7.334852 7.787562 9.377961 7.640691 5.960128 29 C 6.552312 7.127297 8.284419 6.557494 5.490954 30 C 7.512507 8.004015 9.386101 7.633868 6.288033 31 C 8.884213 9.333584 10.683968 8.931740 7.696453 32 H 1.090410 2.802034 2.632180 2.152568 2.108892 33 H 2.846996 1.088497 3.443979 4.169452 2.625630 34 H 2.715794 1.085477 2.893246 4.193736 3.015360 35 H 2.153254 4.161431 3.517025 1.086995 2.720450 36 H 2.163790 4.222168 2.678623 1.088683 3.432373 37 H 2.157602 4.687469 3.994299 1.088448 2.727163 38 H 3.217883 2.428081 2.676730 3.756311 3.736718 39 H 3.718468 3.897175 2.125198 3.561222 4.885828 40 H 5.153878 5.039867 3.415772 5.640479 6.466073 41 H 5.587763 5.716840 3.414000 5.323781 6.974829 42 H 4.944724 2.859080 3.758423 6.230467 5.516977 43 H 4.933375 5.329907 7.130596 5.814583 3.485183 44 H 6.436078 4.443706 4.779871 7.212159 7.011221 45 H 6.334661 6.773216 8.533450 6.910971 4.843341 46 H 4.540148 5.301762 6.187186 4.506284 3.702327 47 H 8.272177 8.666200 10.353238 8.623812 6.853526 48 H 7.012332 7.592180 8.541532 6.864677 6.119756 16 17 18 19 20 16 C 0.000000 17 C 2.366274 0.000000 18 C 6.619033 6.743655 0.000000 19 C 1.380350 2.780327 7.973317 0.000000 20 C 2.749455 1.388173 8.081402 2.420981 0.000000 21 C 3.410950 4.182112 6.837005 4.138416 4.803957 22 C 6.631848 7.218653 1.368581 7.985826 8.492444 23 C 2.357773 2.379777 8.595397 1.383271 1.382083 24 C 7.888216 7.715412 1.466497 9.231528 9.083698 25 C 4.525841 4.135301 7.347749 5.119610 4.765891 26 C 9.090140 9.062555 2.502853 10.451070 10.430071 27 C 8.092450 7.500852 2.474474 9.379743 8.865021 28 C 10.282506 10.052039 3.768516 11.633363 11.429455 29 C 9.408344 8.663602 3.750610 10.677088 10.014766 30 C 10.429850 9.878062 4.258802 11.740746 11.245817 31 C 11.772758 11.092739 5.685459 13.067604 12.448320 32 H 2.762513 3.831068 4.305351 3.980807 4.797320 33 H 4.117830 4.453438 3.631471 5.440120 5.703983 34 H 2.948166 4.200713 4.651656 4.234452 5.202656 35 H 4.557488 3.782317 4.045261 5.572659 4.940356 36 H 3.380822 2.936855 5.318460 4.155769 3.786754 37 H 4.559822 4.568876 4.300744 5.513343 5.517289 38 H 3.949193 2.842183 4.895812 4.994587 4.150749 39 H 3.343331 1.079621 6.517610 3.859906 2.142434 40 H 2.146503 3.859162 8.638091 1.078886 3.402940 41 H 3.828933 2.159408 8.837482 3.391526 1.079593 42 H 3.353576 4.695469 7.066280 4.017774 5.210560 43 H 7.544201 8.250284 2.210310 8.889868 9.512500 44 H 5.393349 4.648210 8.085636 5.858482 5.160366 45 H 9.206117 9.448421 2.733132 10.574065 10.794104 46 H 7.339165 6.553558 2.660360 8.577791 7.902008 47 H 11.206778 11.074432 4.640878 12.568394 12.452192 48 H 9.751117 8.751569 4.615184 10.961419 10.064447 21 22 23 24 25 21 C 0.000000 22 C 6.794586 0.000000 23 C 4.761427 8.801129 0.000000 24 C 7.896994 2.531792 9.738289 0.000000 25 C 2.087192 7.657335 5.202125 8.123194 0.000000 26 C 8.912050 3.017736 11.033346 1.399114 9.211180 27 C 8.142972 3.764975 9.692640 1.398731 8.033570 28 C 9.995624 4.397475 12.129860 2.417564 10.092360 29 C 9.314047 4.943838 10.918872 2.418326 9.025822 30 C 10.182063 5.202125 12.082430 2.792498 10.011544 31 C 11.437434 6.605329 13.347384 4.219174 11.125008 32 H 4.767327 4.221242 4.829637 5.677526 5.908299 33 H 3.238240 3.781105 6.088280 4.662736 3.880067 34 H 2.642304 4.406637 5.187403 5.938125 4.126742 35 H 6.316207 4.846665 5.701292 4.826436 6.494259 36 H 5.972407 5.788615 4.296456 6.344348 6.424828 37 H 6.863799 4.692706 5.909488 5.329462 7.510085 38 H 3.744394 5.590552 5.040063 5.600095 3.221370 39 H 4.667908 7.183009 3.362953 7.319139 4.212920 40 H 4.590195 8.503084 2.156423 9.959865 5.817811 41 H 5.634975 9.354037 2.137044 9.740903 5.273590 42 H 1.077114 6.822614 4.896025 8.239063 3.143603 43 H 7.510559 1.076283 9.768497 2.937854 8.441199 44 H 3.128074 8.504515 5.727130 8.733180 1.077064 45 H 8.999909 2.719124 11.276569 2.156636 9.517222 46 H 7.567301 4.027406 8.792786 2.139492 7.356032 47 H 10.826203 5.055286 13.115514 3.397025 10.980640 48 H 9.688340 5.882221 11.070246 3.398094 9.187890 26 27 28 29 30 26 C 0.000000 27 C 2.409095 0.000000 28 C 1.381126 2.782172 0.000000 29 C 2.782992 1.382010 2.421670 0.000000 30 C 2.404923 2.404244 1.399017 1.397783 0.000000 31 C 3.708784 3.708928 2.447011 2.446681 1.426677 32 H 6.798922 6.118389 8.060084 7.492802 8.367518 33 H 5.702962 5.017600 6.812998 6.248786 7.052806 34 H 6.926367 6.457377 8.164205 7.769383 8.540767 35 H 6.178779 4.575776 7.104296 5.757538 6.927792 36 H 7.654323 6.268994 8.695246 7.498579 8.630899 37 H 6.517424 5.458530 7.590758 6.699225 7.673544 38 H 6.893371 5.306193 7.759667 6.384622 7.541398 39 H 8.694883 6.927015 9.576572 7.997749 9.270379 40 H 11.122668 10.213500 12.353338 11.538137 12.548132 41 H 11.112811 9.389165 12.037408 10.459195 11.743944 42 H 9.189173 8.638975 10.351596 9.865114 10.663637 43 H 2.908085 4.307777 4.241075 5.305480 5.281290 44 H 9.823963 8.504157 10.603831 9.388781 10.407384 45 H 1.080621 3.394007 2.125333 3.863551 3.378814 46 H 3.383140 1.079584 3.861669 2.140834 3.386958 47 H 2.140117 3.862378 1.080218 3.399824 2.152151 48 H 3.863337 2.141622 3.399978 1.080356 2.150882 31 32 33 34 35 31 C 0.000000 32 H 9.764246 0.000000 33 H 8.371118 3.318627 0.000000 34 H 9.910794 2.561179 1.772613 0.000000 35 H 8.163241 3.051395 4.246436 4.686718 0.000000 36 H 9.900106 2.502384 4.719997 4.512773 1.770725 37 H 8.970857 2.478118 4.894917 4.821611 1.768287 38 H 8.714332 4.021780 2.545182 3.482324 3.454637 39 H 10.416931 4.278812 4.487999 4.651799 3.448865 40 H 13.901425 4.516183 6.118423 4.701594 6.455630 41 H 12.881963 5.766361 6.551580 6.204083 5.486738 42 H 11.964970 4.685950 3.630208 2.540512 6.708264 43 H 6.614180 5.154575 4.596360 5.166514 5.904797 44 H 11.433622 6.842564 4.767268 5.174722 7.103011 45 H 4.570258 6.834459 5.858456 6.893830 6.665219 46 H 4.584524 5.546376 4.580564 6.000822 3.685641 47 H 2.667771 8.937531 7.673756 8.976807 8.131881 48 H 2.667351 8.015419 6.768716 8.332169 5.953021 36 37 38 39 40 36 H 0.000000 37 H 1.767678 0.000000 38 H 3.935559 4.792842 0.000000 39 H 3.062276 4.609423 2.380732 0.000000 40 H 4.977125 6.181373 5.966349 4.938713 0.000000 41 H 4.436847 6.201845 4.705441 2.493247 4.286163 42 H 6.206880 6.988939 4.556943 5.337523 4.234207 43 H 6.830282 5.665705 6.565649 8.234462 9.341332 44 H 7.102167 8.264603 3.738222 4.568633 6.585419 45 H 7.989932 6.770228 7.381688 9.192345 11.158625 46 H 5.410896 4.802447 4.451669 5.925616 9.461385 47 H 9.690558 8.521902 8.767127 10.624948 13.251743 48 H 7.718418 7.075193 6.510535 7.982191 11.878148 41 42 43 44 45 41 H 0.000000 42 H 6.127808 0.000000 43 H 10.392916 7.469108 0.000000 44 H 5.467770 4.156336 9.292064 0.000000 45 H 11.550228 9.157785 2.244032 10.207096 0.000000 46 H 8.379029 8.122446 4.776645 7.799263 4.282110 47 H 13.082077 11.137358 4.688563 11.499682 2.448234 48 H 10.402865 10.324378 6.323717 9.442905 4.943874 46 47 48 46 H 0.000000 47 H 4.941885 0.000000 48 H 2.473587 4.291381 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900900 0.0620266 0.0603177 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3735824064 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3337665215 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125083.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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 238. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 3447 796. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2556. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3315 2912. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55927188 A.U. after 2 cycles NFock= 2 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 0.000000726 -0.000003212 -0.000002029 2 9 0.000000421 -0.000003353 -0.000000771 3 9 0.000000125 0.000000023 -0.000000525 4 8 -0.000000247 0.000001399 0.000000630 5 7 -0.000000552 -0.000001642 0.000002912 6 7 0.000000307 0.000000115 -0.000001496 7 7 -0.000000842 -0.000000100 0.000003984 8 7 -0.000001049 -0.000002193 0.000005165 9 7 -0.000000368 0.000004808 0.000000353 10 6 0.000000018 -0.000000241 0.000000004 11 6 0.000000441 -0.000000666 -0.000001890 12 6 -0.000000159 -0.000001832 0.000001339 13 6 0.000000101 -0.000000199 -0.000000140 14 6 0.000000583 0.000001019 -0.000003089 15 6 0.000000369 -0.000001049 -0.000001636 16 6 0.000000206 -0.000001718 -0.000000569 17 6 -0.000000180 0.000001411 0.000000099 18 6 0.000000367 -0.000000667 -0.000001192 19 6 0.000000219 -0.000001702 -0.000000711 20 6 -0.000000108 0.000001508 0.000000060 21 6 -0.000000624 -0.000002929 0.000003678 22 6 0.000000481 -0.000002497 -0.000001670 23 6 0.000000132 -0.000000039 -0.000000429 24 6 0.000000230 0.000000484 -0.000000950 25 6 -0.000000904 -0.000000631 0.000005069 26 6 0.000000254 -0.000000212 -0.000001027 27 6 -0.000000023 0.000002350 -0.000000621 28 6 0.000000063 0.000000876 -0.000000709 29 6 -0.000000120 0.000003468 -0.000000236 30 6 -0.000000071 0.000002739 -0.000000304 31 6 -0.000000412 0.000003834 0.000000146 32 1 0.000000619 -0.000001817 -0.000002365 33 1 -0.000000236 -0.000001633 0.000001648 34 1 0.000000036 -0.000003162 0.000000814 35 1 0.000000412 0.000002202 -0.000002588 36 1 0.000000593 0.000001337 -0.000003184 37 1 0.000000902 0.000000727 -0.000004416 38 1 -0.000000510 0.000001418 0.000001907 39 1 -0.000000276 0.000002618 0.000000482 40 1 0.000000419 -0.000002911 -0.000001005 41 1 -0.000000228 0.000002775 0.000000256 42 1 -0.000000389 -0.000004188 0.000003065 43 1 0.000000570 -0.000003417 -0.000001718 44 1 -0.000001383 0.000000460 0.000006211 45 1 0.000000397 -0.000001634 -0.000001362 46 1 -0.000000083 0.000002883 -0.000000555 47 1 0.000000127 0.000000322 -0.000000720 48 1 -0.000000354 0.000004870 0.000000089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006211 RMS 0.000001822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000156 RMS 0.000000038 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= 1.55D-11 DEPred=-1.37D-12 R=-1.13D+01 Trust test=-1.13D+01 RLast= 3.49D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00085 0.00221 0.00313 0.00383 0.00632 Eigenvalues --- 0.00838 0.00994 0.01256 0.01462 0.01611 Eigenvalues --- 0.01784 0.01872 0.01942 0.02121 0.02125 Eigenvalues --- 0.02180 0.02189 0.02201 0.02231 0.02233 Eigenvalues --- 0.02240 0.02244 0.02256 0.02278 0.02287 Eigenvalues --- 0.02304 0.02316 0.02321 0.02334 0.02503 Eigenvalues --- 0.02541 0.02578 0.03252 0.03349 0.04021 Eigenvalues --- 0.04837 0.04984 0.05198 0.05362 0.05654 Eigenvalues --- 0.05672 0.05750 0.06037 0.06486 0.06651 Eigenvalues --- 0.07680 0.08257 0.08634 0.09433 0.12649 Eigenvalues --- 0.14604 0.15448 0.15583 0.15986 0.15991 Eigenvalues --- 0.16001 0.16002 0.16004 0.16004 0.16017 Eigenvalues --- 0.16037 0.16059 0.16093 0.16596 0.17275 Eigenvalues --- 0.18070 0.19838 0.20402 0.21875 0.22222 Eigenvalues --- 0.22531 0.22880 0.23158 0.23928 0.24123 Eigenvalues --- 0.24344 0.24675 0.24758 0.24972 0.25079 Eigenvalues --- 0.25272 0.25877 0.26631 0.27105 0.27892 Eigenvalues --- 0.28795 0.29498 0.29924 0.30636 0.31977 Eigenvalues --- 0.33227 0.33808 0.34275 0.34675 0.34966 Eigenvalues --- 0.35023 0.35075 0.35394 0.35502 0.35901 Eigenvalues --- 0.35937 0.35955 0.35990 0.36032 0.36064 Eigenvalues --- 0.36154 0.36355 0.36467 0.36525 0.36966 Eigenvalues --- 0.37647 0.41781 0.42246 0.42786 0.43024 Eigenvalues --- 0.43554 0.44944 0.45423 0.46445 0.46747 Eigenvalues --- 0.47104 0.47396 0.48013 0.48203 0.48353 Eigenvalues --- 0.48674 0.49900 0.50305 0.51942 0.52608 Eigenvalues --- 0.53600 0.53877 0.56100 0.57469 0.61767 Eigenvalues --- 0.65590 0.66483 1.28782 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-2.86822642D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.17769 0.82231 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000791 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29424 -0.00000 0.00000 -0.00000 0.00000 3.29424 R2 3.23197 -0.00000 0.00000 0.00000 0.00000 3.23197 R3 2.55482 0.00000 -0.00000 0.00000 0.00000 2.55482 R4 2.53272 -0.00000 0.00000 -0.00000 -0.00000 2.53272 R5 2.65782 -0.00000 -0.00000 0.00000 0.00000 2.65782 R6 1.83609 -0.00000 -0.00000 0.00000 -0.00000 1.83609 R7 2.55153 -0.00000 0.00000 -0.00000 0.00000 2.55153 R8 2.73095 0.00000 0.00000 -0.00000 -0.00000 2.73095 R9 2.53005 0.00000 0.00000 -0.00000 0.00000 2.53005 R10 2.44772 0.00000 -0.00000 0.00000 0.00000 2.44772 R11 2.59991 0.00000 0.00000 -0.00000 -0.00000 2.59991 R12 2.49500 -0.00000 -0.00000 0.00000 -0.00000 2.49500 R13 2.49655 -0.00000 -0.00000 0.00000 -0.00000 2.49655 R14 2.55513 0.00000 0.00000 0.00000 0.00000 2.55514 R15 2.19128 0.00000 0.00000 -0.00000 0.00000 2.19128 R16 2.93565 0.00000 0.00000 -0.00000 0.00000 2.93565 R17 2.91671 -0.00000 -0.00000 0.00000 0.00000 2.91671 R18 2.88452 -0.00000 -0.00000 0.00000 0.00000 2.88452 R19 2.88375 -0.00000 -0.00000 0.00000 0.00000 2.88375 R20 2.83490 0.00000 -0.00000 0.00000 0.00000 2.83490 R21 2.06058 0.00000 -0.00000 0.00000 -0.00000 2.06058 R22 2.05696 0.00000 -0.00000 0.00000 -0.00000 2.05696 R23 2.05125 0.00000 -0.00000 0.00000 -0.00000 2.05125 R24 2.62683 0.00000 -0.00000 0.00000 0.00000 2.62683 R25 2.63089 0.00000 0.00000 -0.00000 0.00000 2.63089 R26 2.05412 0.00000 -0.00000 0.00000 0.00000 2.05412 R27 2.05731 0.00000 -0.00000 -0.00000 -0.00000 2.05731 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 0.00000 0.00000 -0.00000 -0.00000 2.60848 R30 2.62327 -0.00000 -0.00000 -0.00000 -0.00000 2.62327 R31 2.04019 -0.00000 0.00000 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0.00000 -0.00000 3.13805 D97 3.13969 0.00000 0.00000 -0.00000 0.00000 3.13969 D98 -0.00092 0.00000 0.00000 -0.00000 0.00000 -0.00092 D99 -0.00202 0.00000 0.00000 -0.00000 0.00000 -0.00202 D100 3.14057 0.00000 0.00000 -0.00000 0.00000 3.14057 D101 -3.13963 -0.00000 0.00000 0.00000 0.00000 -3.13963 D102 0.00728 -0.00000 0.00000 0.00000 0.00000 0.00728 D103 0.00227 -0.00000 0.00000 0.00000 0.00000 0.00227 D104 -3.13401 0.00000 0.00000 0.00000 0.00000 -3.13401 D105 3.14047 0.00000 -0.00000 -0.00000 -0.00000 3.14046 D106 0.00048 0.00000 -0.00000 -0.00000 -0.00000 0.00048 D107 -0.00142 -0.00000 -0.00000 -0.00000 -0.00000 -0.00142 D108 -3.14141 0.00000 -0.00000 -0.00000 -0.00000 -3.14141 D109 -0.00169 0.00000 -0.00000 -0.00000 -0.00000 -0.00169 D110 -3.14041 0.00000 0.00000 -0.00000 0.00000 -3.14041 D111 3.13466 -0.00000 -0.00000 -0.00000 -0.00000 3.13466 D112 -0.00406 -0.00000 -0.00000 -0.00000 -0.00000 -0.00406 D113 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 D114 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14099 D115 3.13998 0.00000 0.00000 -0.00000 0.00000 3.13998 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00024 -0.00000 -0.00000 -0.00000 -0.00000 0.00024 D118 -3.13993 0.00000 0.00000 -0.00000 0.00000 -3.13993 D119 3.13898 -0.00000 -0.00000 -0.00000 -0.00000 3.13897 D120 -0.00120 -0.00000 -0.00000 -0.00000 -0.00000 -0.00120 D121 0.00059 -0.00000 0.00000 0.00000 0.00000 0.00059 D122 3.14076 -0.00000 -0.00000 0.00000 -0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 -0.00000 0.00000 -3.14159 D124 -0.00142 -0.00000 -0.00000 -0.00000 -0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000051 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-5.967878D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746893 -1.564132 2.599597 2 9 0 -3.557588 -0.955816 1.729734 3 9 0 -6.923196 -0.957231 -1.512981 4 8 0 -0.782841 0.323485 -1.210054 5 7 0 -2.190903 1.985914 0.815889 6 7 0 1.565311 -1.041174 0.233476 7 7 0 -1.983120 2.729347 -0.291903 8 7 0 -3.806829 3.454476 0.811459 9 7 0 8.667540 0.760210 -1.745540 10 6 0 -1.504056 -0.181387 -0.113206 11 6 0 -0.862954 -1.542767 0.272715 12 6 0 -1.381218 0.814030 1.059960 13 6 0 -2.968625 -0.393988 -0.487101 14 6 0 -0.774573 -2.470494 -0.935688 15 6 0 0.493556 -1.360724 0.886904 16 6 0 -3.929622 -0.773400 0.442842 17 6 0 -3.407216 -0.212895 -1.795948 18 6 0 2.658498 -0.932430 1.061717 19 6 0 -5.260532 -0.969396 0.133598 20 6 0 -4.733929 -0.399041 -2.159551 21 6 0 -3.286713 2.421437 1.449944 22 6 0 2.399189 -1.179555 2.382588 23 6 0 -5.637089 -0.774505 -1.183088 24 6 0 3.955957 -0.572925 0.480367 25 6 0 -2.977229 3.597040 -0.246684 26 6 0 5.120936 -0.527771 1.253870 27 6 0 4.037543 -0.266569 -0.881961 28 6 0 6.333089 -0.184570 0.687824 29 6 0 5.244990 0.077250 -1.459727 30 6 0 6.401468 0.120420 -0.675831 31 6 0 7.651557 0.473545 -1.265734 32 1 0 -1.516166 -1.984544 1.025802 33 1 0 -0.338949 1.115952 1.145652 34 1 0 -1.705546 0.376908 1.999106 35 1 0 -0.101741 -2.047467 -1.677244 36 1 0 -1.756314 -2.606968 -1.386012 37 1 0 -0.393780 -3.444131 -0.632789 38 1 0 -1.027186 1.259516 -1.300502 39 1 0 -2.679517 0.075294 -2.539577 40 1 0 -5.971722 -1.259394 0.891295 41 1 0 -5.066861 -0.257684 -3.176751 42 1 0 -3.654080 1.967714 2.355124 43 1 0 3.073912 -1.158353 3.220851 44 1 0 -3.099291 4.356415 -1.000684 45 1 0 5.085763 -0.766921 2.307109 46 1 0 3.138010 -0.301538 -1.477881 47 1 0 7.227692 -0.153346 1.292458 48 1 0 5.299080 0.312981 -2.512663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433427 0.000000 3 F 8.724214 4.673598 0.000000 4 O 4.518476 4.240069 6.279806 0.000000 5 N 4.941163 3.369972 6.039895 2.975022 0.000000 6 N 2.557699 5.337618 8.666713 3.075694 4.859179 7 N 5.852154 4.488473 6.283808 2.841099 1.350211 8 N 7.008584 4.511765 5.880300 4.799387 2.183554 9 N 9.328421 12.824821 15.686770 9.475610 11.223594 10 C 3.786563 2.865861 5.650521 1.406457 2.456048 11 C 2.829566 3.119050 6.344927 2.384935 3.809210 12 C 3.543303 2.884014 6.361675 2.398260 1.445155 13 C 4.970112 2.361542 4.124113 2.411448 2.822511 14 C 3.954060 4.140519 6.358365 2.807430 4.993354 15 C 1.743236 4.157653 7.805797 2.977076 4.290845 16 C 5.210244 1.351953 3.580576 3.719872 3.282700 17 C 6.197039 3.606242 3.605027 2.741956 3.624345 18 C 2.533447 6.251921 9.921620 4.310578 5.665144 19 C 6.521044 2.334063 2.340048 4.850428 4.315321 20 C 7.351622 4.101257 2.350004 4.127310 4.583474 21 C 5.785883 3.399631 5.780859 4.212644 1.338844 22 C 1.710285 5.996622 10.106026 5.029068 5.791692 23 C 7.462403 3.583536 1.340257 4.976950 4.846857 24 C 3.971362 7.626329 11.066938 5.110508 6.666643 25 C 6.971951 4.997153 6.157560 4.057041 2.084010 26 C 4.692257 8.702095 12.365316 6.453692 7.744252 27 C 4.963194 8.061143 11.000591 4.867434 6.837392 28 C 6.063304 9.975265 13.459928 7.382176 8.796923 29 C 6.277350 9.419409 12.212196 6.038023 8.007118 30 C 6.748360 10.301836 13.394358 7.207005 8.918192 31 C 8.171126 11.690203 14.646900 8.435917 10.173222 32 H 2.788371 2.391904 6.061086 3.296030 4.032849 33 H 3.236644 3.872082 7.397211 2.524756 2.072514 34 H 3.184758 2.297558 6.429507 3.339602 2.055353 35 H 4.386931 4.974141 6.909982 2.510693 5.181552 36 H 4.820646 3.959642 5.425351 3.092922 5.111927 37 H 3.909457 4.667217 7.042208 3.831388 5.900315 38 H 5.131386 4.526915 6.302543 0.971617 2.522104 39 H 6.390548 4.478974 4.486515 2.329508 3.892090 40 H 6.939089 2.573554 2.603296 5.817702 4.983202 41 H 8.298961 5.180626 2.589107 4.749577 5.407961 42 H 5.648209 2.991228 5.848475 4.863949 2.123785 43 H 2.442464 6.800092 11.063082 6.058326 6.586998 44 H 7.925152 5.990410 6.566546 4.655567 3.121599 45 H 4.421186 8.664673 12.603349 6.928198 7.921597 46 H 4.892588 7.453047 10.082611 3.979379 6.236276 47 H 6.760154 10.823929 14.448680 8.405865 9.670237 48 H 7.097969 9.901937 12.328700 6.219861 8.365275 6 7 8 9 10 6 N 0.000000 7 N 5.204250 0.000000 8 N 7.028856 2.251474 0.000000 9 N 7.589674 10.928271 13.015652 0.000000 10 C 3.206312 2.955301 4.401961 10.344684 0.000000 11 C 2.479839 4.452474 5.824868 10.010363 1.553481 12 C 3.578672 2.420384 3.594063 10.433181 1.543458 13 C 4.636232 3.280936 4.147230 11.760790 1.526420 14 C 2.980764 5.377117 6.881305 10.012333 2.539416 15 C 1.295276 4.924651 6.456403 8.845459 2.526165 16 C 5.505436 4.074059 4.245691 12.877479 2.557936 17 C 5.434210 3.598193 4.517507 12.114009 2.540598 18 C 1.375815 6.065106 7.817162 6.845021 4.389916 19 C 6.826950 4.960159 4.705677 14.160292 3.846164 20 C 6.768998 4.565290 4.953384 13.457884 3.829750 21 C 6.083717 2.197316 1.321118 12.484989 3.520794 22 C 2.309370 6.452678 7.902996 7.752184 4.739267 23 C 7.345225 5.140300 5.021190 14.397713 4.310267 24 C 2.448551 6.839155 8.751596 5.378747 5.506122 25 C 6.509858 1.320299 1.352119 12.078693 4.057655 26 C 3.734603 7.966546 9.785653 4.820140 6.773433 27 C 2.820664 6.750708 8.845791 4.820468 5.595316 28 C 4.865379 8.866234 10.773852 3.501932 7.877976 29 C 4.202124 7.787362 9.924685 3.501710 6.886918 30 C 5.056140 8.789495 10.841461 2.586251 7.931264 31 C 6.448597 9.943037 12.020619 1.159574 9.251081 32 H 3.318618 4.916824 5.905591 10.905131 2.132806 33 H 3.018520 2.715309 4.196018 9.465853 2.150647 34 H 3.978305 3.295412 3.911179 11.034954 2.194117 35 H 2.728101 5.317585 7.084680 9.208040 2.809797 36 H 4.013432 5.452043 6.765692 10.960104 2.750839 37 H 3.219107 6.383889 7.831062 10.050981 3.485424 38 H 3.790423 2.022742 4.123669 9.717771 1.926987 39 H 5.191809 3.546971 4.890720 11.395407 2.708296 40 H 7.568831 5.763589 5.187842 15.011319 4.704377 41 H 7.498614 5.172442 5.592283 13.846236 4.699438 42 H 6.387241 3.221637 2.148650 13.042079 3.915851 43 H 3.348734 7.281979 8.627164 7.722345 5.747016 44 H 7.239864 2.096559 2.144287 12.326631 4.891221 45 H 4.094966 8.303484 9.956673 5.620073 7.044607 46 H 2.439096 6.067848 8.220676 5.636901 4.839995 47 H 5.828571 9.780550 11.619310 3.483845 8.844212 48 H 4.828670 7.987555 10.190013 3.483535 7.230799 11 12 13 14 15 11 C 0.000000 12 C 2.538276 0.000000 13 C 2.516120 2.524394 0.000000 14 C 1.526016 3.890852 3.054009 0.000000 15 C 1.500162 2.876505 3.848267 2.482254 0.000000 16 C 3.166279 3.065148 1.390058 3.838594 4.484043 17 C 3.538531 3.649035 1.392207 3.573180 4.871471 18 C 3.660008 4.401072 5.861166 4.259254 2.213813 19 C 4.436981 4.368962 2.443194 4.849793 5.816367 20 C 4.712587 4.803901 2.431752 4.633062 6.126363 21 C 4.793265 2.523243 3.432192 5.994420 5.377005 22 C 3.901931 4.473836 6.137235 4.769722 2.429266 23 C 5.049947 5.066275 2.783863 5.155740 6.497179 24 C 4.919920 5.544819 6.994130 5.289981 3.574091 25 C 5.581895 3.464060 3.998272 6.491640 6.157174 26 C 6.148156 6.641991 8.275861 6.582201 4.716050 27 C 5.193922 5.856768 7.018443 5.293074 4.109246 28 C 7.334852 7.787569 9.377963 7.640687 5.960128 29 C 6.552311 7.127293 8.284415 6.557496 5.490954 30 C 7.512506 8.004016 9.386100 7.633867 6.288033 31 C 8.884213 9.333585 10.683967 8.931739 7.696452 32 H 1.090410 2.802034 2.632181 2.152568 2.108892 33 H 2.846996 1.088497 3.443979 4.169453 2.625631 34 H 2.715794 1.085477 2.893246 4.193736 3.015361 35 H 2.153254 4.161432 3.517024 1.086995 2.720450 36 H 2.163790 4.222168 2.678623 1.088683 3.432373 37 H 2.157602 4.687470 3.994299 1.088448 2.727163 38 H 3.217883 2.428081 2.676730 3.756311 3.736718 39 H 3.718468 3.897175 2.125198 3.561222 4.885827 40 H 5.153878 5.039867 3.415772 5.640478 6.466073 41 H 5.587763 5.716839 3.414000 5.323780 6.974828 42 H 4.944724 2.859080 3.758421 6.230465 5.516978 43 H 4.933375 5.329909 7.130597 5.814582 3.485183 44 H 6.436078 4.443705 4.779872 7.212158 7.011221 45 H 6.334660 6.773229 8.533454 6.910964 4.843341 46 H 4.540148 5.301750 6.187179 4.506290 3.702327 47 H 8.272177 8.666210 10.353241 8.623807 6.853526 48 H 7.012332 7.592172 8.541525 6.864681 6.119756 16 17 18 19 20 16 C 0.000000 17 C 2.366274 0.000000 18 C 6.619034 6.743654 0.000000 19 C 1.380350 2.780327 7.973318 0.000000 20 C 2.749455 1.388173 8.081402 2.420981 0.000000 21 C 3.410948 4.182110 6.837008 4.138415 4.803955 22 C 6.631849 7.218653 1.368581 7.985828 8.492444 23 C 2.357773 2.379777 8.595398 1.383271 1.382083 24 C 7.888216 7.715411 1.466497 9.231528 9.083696 25 C 4.525841 4.135300 7.347750 5.119611 4.765891 26 C 9.090143 9.062556 2.502853 10.451073 10.430071 27 C 8.092447 7.500846 2.474474 9.379740 8.865016 28 C 10.282508 10.052039 3.768516 11.633364 11.429455 29 C 9.408341 8.663596 3.750610 10.677085 10.014761 30 C 10.429849 9.878059 4.258802 11.740746 11.245814 31 C 11.772757 11.092736 5.685458 13.067603 12.448317 32 H 2.762513 3.831068 4.305352 3.980807 4.797321 33 H 4.117830 4.453438 3.631474 5.440120 5.703983 34 H 2.948166 4.200713 4.651660 4.234452 5.202656 35 H 4.557486 3.782316 4.045260 5.572657 4.940354 36 H 3.380820 2.936854 5.318460 4.155767 3.786753 37 H 4.559820 4.568876 4.300743 5.513342 5.517289 38 H 3.949193 2.842183 4.895812 4.994588 4.150749 39 H 3.343331 1.079621 6.517609 3.859906 2.142434 40 H 2.146503 3.859162 8.638092 1.078886 3.402940 41 H 3.828933 2.159408 8.837481 3.391526 1.079593 42 H 3.353573 4.695466 7.066284 4.017771 5.210556 43 H 7.544204 8.250284 2.210310 8.889870 9.512501 44 H 5.393350 4.648210 8.085636 5.858483 5.160366 45 H 9.206122 9.448424 2.733132 10.574070 10.794106 46 H 7.339159 6.553550 2.660360 8.577785 7.902001 47 H 11.206782 11.074433 4.640878 12.568397 12.452193 48 H 9.751111 8.751561 4.615184 10.961414 10.064440 21 22 23 24 25 21 C 0.000000 22 C 6.794590 0.000000 23 C 4.761425 8.801130 0.000000 24 C 7.896997 2.531792 9.738289 0.000000 25 C 2.087192 7.657337 5.202125 8.123195 0.000000 26 C 8.912062 3.017737 11.033348 1.399114 9.211190 27 C 8.142966 3.764974 9.692636 1.398731 8.033560 28 C 9.995634 4.397476 12.129860 2.417564 10.092369 29 C 9.314041 4.943838 10.918867 2.418326 9.025812 30 C 10.182065 5.202124 12.082428 2.792498 10.011544 31 C 11.437436 6.605329 13.347381 4.219174 11.125007 32 H 4.767326 4.221242 4.829637 5.677526 5.908299 33 H 3.238240 3.781106 6.088280 4.662738 3.880067 34 H 2.642304 4.406641 5.187402 5.938128 4.126742 35 H 6.316206 4.846665 5.701290 4.826435 6.494258 36 H 5.972405 5.788615 4.296454 6.344347 6.424828 37 H 6.863798 4.692705 5.909487 5.329461 7.510085 38 H 3.744393 5.590552 5.040063 5.600094 3.221369 39 H 4.667906 7.183008 3.362953 7.319137 4.212918 40 H 4.590194 8.503087 2.156423 9.959865 5.817812 41 H 5.634973 9.354037 2.137044 9.740901 5.273589 42 H 1.077114 6.822619 4.896022 8.239067 3.143603 43 H 7.510563 1.076283 9.768498 2.937854 8.441201 44 H 3.128074 8.504516 5.727131 8.733181 1.077064 45 H 8.999928 2.719125 11.276573 2.156636 9.517239 46 H 7.567286 4.027405 8.792780 2.139492 7.356012 47 H 10.826219 5.055287 13.115516 3.397025 10.980654 48 H 9.688328 5.882221 11.070240 3.398094 9.187873 26 27 28 29 30 26 C 0.000000 27 C 2.409095 0.000000 28 C 1.381126 2.782172 0.000000 29 C 2.782993 1.382010 2.421670 0.000000 30 C 2.404923 2.404244 1.399017 1.397783 0.000000 31 C 3.708784 3.708928 2.447011 2.446681 1.426677 32 H 6.798921 6.118389 8.060083 7.492802 8.367518 33 H 5.702971 5.017595 6.813006 6.248782 7.052808 34 H 6.926376 6.457374 8.164213 7.769380 8.540769 35 H 6.178775 4.575778 7.104292 5.757540 6.927791 36 H 7.654319 6.268996 8.695243 7.498581 8.630898 37 H 6.517417 5.458535 7.590752 6.699229 7.673543 38 H 6.893375 5.306185 7.759670 6.384614 7.541396 39 H 8.694883 6.927009 9.576571 7.997743 9.270376 40 H 11.122671 10.213497 12.353341 11.538135 12.548131 41 H 11.112811 9.389160 12.037407 10.459189 11.743941 42 H 9.189185 8.638970 10.351607 9.865110 10.663641 43 H 2.908085 4.307776 4.241076 5.305479 5.281290 44 H 9.823972 8.504145 10.603840 9.388770 10.407383 45 H 1.080621 3.394007 2.125333 3.863551 3.378814 46 H 3.383140 1.079584 3.861669 2.140835 3.386958 47 H 2.140117 3.862378 1.080218 3.399824 2.152151 48 H 3.863337 2.141622 3.399978 1.080356 2.150882 31 32 33 34 35 31 C 0.000000 32 H 9.764245 0.000000 33 H 8.371120 3.318626 0.000000 34 H 9.910797 2.561179 1.772613 0.000000 35 H 8.163239 3.051395 4.246437 4.686718 0.000000 36 H 9.900104 2.502384 4.719998 4.512772 1.770725 37 H 8.970856 2.478118 4.894917 4.821611 1.768287 38 H 8.714330 4.021780 2.545182 3.482324 3.454637 39 H 10.416927 4.278813 4.487999 4.651798 3.448864 40 H 13.901424 4.516183 6.118423 4.701594 6.455627 41 H 12.881958 5.766362 6.551580 6.204083 5.486736 42 H 11.964973 4.685948 3.630209 2.540512 6.708262 43 H 6.614180 5.154575 4.596361 5.166517 5.904797 44 H 11.433620 6.842564 4.767268 5.174722 7.103010 45 H 4.570259 6.834458 5.858471 6.893843 6.665212 46 H 4.584524 5.546377 4.580551 6.000813 3.685648 47 H 2.667771 8.937530 7.673768 8.976817 8.131876 48 H 2.667351 8.015419 6.768708 8.332163 5.953026 36 37 38 39 40 36 H 0.000000 37 H 1.767678 0.000000 38 H 3.935560 4.792842 0.000000 39 H 3.062278 4.609423 2.380732 0.000000 40 H 4.977122 6.181371 5.966349 4.938713 0.000000 41 H 4.436847 6.201845 4.705441 2.493247 4.286163 42 H 6.206877 6.988938 4.556942 5.337520 4.234204 43 H 6.830282 5.665705 6.565648 8.234461 9.341334 44 H 7.102167 8.264603 3.738221 4.568633 6.585420 45 H 7.989926 6.770217 7.381697 9.192347 11.158630 46 H 5.410902 4.802459 4.451653 5.925607 9.461380 47 H 9.690553 8.521893 8.767133 10.624949 13.251747 48 H 7.718422 7.075201 6.510523 7.982182 11.878143 41 42 43 44 45 41 H 0.000000 42 H 6.127804 0.000000 43 H 10.392916 7.469113 0.000000 44 H 5.467770 4.156336 9.292065 0.000000 45 H 11.550230 9.157804 2.244034 10.207114 0.000000 46 H 8.379022 8.122433 4.776644 7.799242 4.282110 47 H 13.082077 11.137374 4.688564 11.499696 2.448234 48 H 10.402856 10.324368 6.323717 9.442886 4.943874 46 47 48 46 H 0.000000 47 H 4.941885 0.000000 48 H 2.473587 4.291381 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900899 0.0620266 0.0603177 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3735870479 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3337711618 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125083.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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2006. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3632 238. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2813. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 2797 2622. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55927188 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 0.000000599 -0.000003260 -0.000002009 2 9 0.000000393 -0.000003327 -0.000000867 3 9 0.000000082 0.000000023 -0.000000540 4 8 -0.000000235 0.000001386 0.000000621 5 7 -0.000000505 -0.000001794 0.000003049 6 7 0.000000266 0.000000114 -0.000001311 7 7 -0.000000819 -0.000000171 0.000003933 8 7 -0.000000878 -0.000002170 0.000005023 9 7 -0.000000406 0.000004800 0.000000379 10 6 -0.000000000 -0.000000304 0.000000037 11 6 0.000000453 -0.000000625 -0.000001816 12 6 -0.000000158 -0.000001840 0.000001334 13 6 0.000000024 -0.000000213 -0.000000108 14 6 0.000000596 0.000001033 -0.000003078 15 6 0.000000480 -0.000001029 -0.000001778 16 6 0.000000270 -0.000001713 -0.000000529 17 6 -0.000000090 0.000001413 0.000000173 18 6 0.000000346 -0.000000630 -0.000001445 19 6 0.000000273 -0.000001693 -0.000000677 20 6 -0.000000106 0.000001521 -0.000000015 21 6 -0.000000610 -0.000002833 0.000003578 22 6 0.000000534 -0.000002497 -0.000001667 23 6 0.000000084 -0.000000058 -0.000000359 24 6 0.000000134 0.000000477 -0.000001004 25 6 -0.000001193 -0.000000495 0.000005229 26 6 0.000000227 -0.000000202 -0.000001037 27 6 -0.000000014 0.000002320 -0.000000563 28 6 0.000000110 0.000000904 -0.000000703 29 6 -0.000000183 0.000003435 -0.000000215 30 6 -0.000000152 0.000002722 -0.000000271 31 6 -0.000000266 0.000003876 0.000000067 32 1 0.000000637 -0.000001806 -0.000002384 33 1 -0.000000243 -0.000001627 0.000001644 34 1 0.000000041 -0.000003144 0.000000779 35 1 0.000000407 0.000002194 -0.000002585 36 1 0.000000592 0.000001332 -0.000003190 37 1 0.000000903 0.000000723 -0.000004423 38 1 -0.000000504 0.000001430 0.000001897 39 1 -0.000000271 0.000002611 0.000000460 40 1 0.000000414 -0.000002905 -0.000001014 41 1 -0.000000241 0.000002774 0.000000230 42 1 -0.000000379 -0.000004194 0.000003086 43 1 0.000000614 -0.000003414 -0.000001649 44 1 -0.000001357 0.000000421 0.000006221 45 1 0.000000400 -0.000001621 -0.000001321 46 1 -0.000000059 0.000002859 -0.000000546 47 1 0.000000129 0.000000349 -0.000000714 48 1 -0.000000338 0.000004852 0.000000077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006221 RMS 0.000001820 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 0.000000015 Search for a local minimum. Step number 77 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 77 DE= -1.82D-11 DEPred=-5.97D-12 R= 3.05D+00 Trust test= 3.05D+00 RLast= 2.76D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00095 0.00225 0.00297 0.00386 0.00633 Eigenvalues --- 0.00832 0.00990 0.01249 0.01451 0.01611 Eigenvalues --- 0.01765 0.01873 0.01945 0.02121 0.02124 Eigenvalues --- 0.02180 0.02188 0.02203 0.02229 0.02234 Eigenvalues --- 0.02241 0.02244 0.02256 0.02277 0.02286 Eigenvalues --- 0.02305 0.02316 0.02321 0.02334 0.02501 Eigenvalues --- 0.02541 0.02585 0.03251 0.03354 0.04029 Eigenvalues --- 0.04835 0.05003 0.05200 0.05349 0.05652 Eigenvalues --- 0.05672 0.05748 0.06032 0.06483 0.06612 Eigenvalues --- 0.07652 0.08275 0.08584 0.09427 0.12590 Eigenvalues --- 0.14572 0.15427 0.15587 0.15984 0.15989 Eigenvalues --- 0.15998 0.16002 0.16003 0.16004 0.16012 Eigenvalues --- 0.16031 0.16057 0.16092 0.16537 0.17262 Eigenvalues --- 0.18111 0.19868 0.20558 0.21884 0.22170 Eigenvalues --- 0.22567 0.22874 0.23087 0.23939 0.24055 Eigenvalues --- 0.24326 0.24672 0.24758 0.24972 0.25079 Eigenvalues --- 0.25283 0.25871 0.26587 0.27166 0.27899 Eigenvalues --- 0.28763 0.29493 0.30001 0.30654 0.32029 Eigenvalues --- 0.33264 0.33844 0.34268 0.34676 0.34961 Eigenvalues --- 0.35018 0.35076 0.35379 0.35502 0.35877 Eigenvalues --- 0.35936 0.35953 0.35988 0.36029 0.36063 Eigenvalues --- 0.36146 0.36328 0.36466 0.36513 0.36969 Eigenvalues --- 0.37666 0.41735 0.42257 0.42778 0.43024 Eigenvalues --- 0.43555 0.44945 0.45518 0.46474 0.46665 Eigenvalues --- 0.47085 0.47411 0.47955 0.48216 0.48356 Eigenvalues --- 0.48613 0.49765 0.50187 0.51937 0.52665 Eigenvalues --- 0.53585 0.53910 0.56060 0.57493 0.61904 Eigenvalues --- 0.65552 0.66673 1.28734 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-2.12799826D-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= 9.54497383D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001878 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29424 -0.00000 0.00000 0.00000 0.00000 3.29424 R2 3.23197 0.00000 0.00000 -0.00000 -0.00000 3.23197 R3 2.55482 -0.00000 0.00000 -0.00000 -0.00000 2.55482 R4 2.53272 0.00000 0.00000 0.00000 0.00000 2.53272 R5 2.65782 0.00000 0.00000 0.00000 0.00000 2.65782 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55153 0.00000 0.00000 0.00000 0.00000 2.55153 R8 2.73095 0.00000 0.00000 0.00000 0.00000 2.73095 R9 2.53005 0.00000 0.00000 -0.00000 -0.00000 2.53005 R10 2.44772 -0.00000 0.00000 -0.00000 -0.00000 2.44772 R11 2.59991 -0.00000 0.00000 0.00000 0.00000 2.59991 R12 2.49500 0.00000 0.00000 0.00000 0.00000 2.49500 R13 2.49655 -0.00000 0.00000 -0.00000 -0.00000 2.49655 R14 2.55514 -0.00000 0.00000 -0.00000 -0.00000 2.55513 R15 2.19128 -0.00000 0.00000 -0.00000 -0.00000 2.19128 R16 2.93565 -0.00000 0.00000 0.00000 0.00000 2.93565 R17 2.91671 0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88452 -0.00000 0.00000 -0.00000 -0.00000 2.88452 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83490 -0.00000 0.00000 -0.00000 -0.00000 2.83490 R21 2.06058 -0.00000 0.00000 -0.00000 -0.00000 2.06058 R22 2.05696 0.00000 0.00000 0.00000 0.00000 2.05696 R23 2.05125 -0.00000 0.00000 -0.00000 -0.00000 2.05125 R24 2.62683 -0.00000 0.00000 -0.00000 -0.00000 2.62683 R25 2.63089 -0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 -0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.05731 0.00000 0.00000 0.00000 0.00000 2.05731 R28 2.05687 -0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 -0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62327 0.00000 0.00000 0.00000 0.00000 2.62327 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58624 0.00000 0.00000 0.00000 0.00000 2.58624 R33 2.77128 -0.00000 0.00000 -0.00000 -0.00000 2.77128 R34 2.61400 0.00000 0.00000 -0.00000 -0.00000 2.61400 R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R41 2.64322 -0.00000 0.00000 -0.00000 -0.00000 2.64322 R42 2.03536 -0.00000 0.00000 -0.00000 -0.00000 2.03536 R43 2.60995 0.00000 0.00000 -0.00000 -0.00000 2.60995 R44 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R45 2.61162 -0.00000 0.00000 0.00000 0.00000 2.61162 R46 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R47 2.64376 -0.00000 0.00000 -0.00000 -0.00000 2.64376 R48 2.04132 0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64143 -0.00000 0.00000 -0.00000 -0.00000 2.64143 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69603 0.00000 0.00000 0.00000 0.00000 2.69603 A1 1.56030 -0.00000 0.00000 -0.00000 -0.00000 1.56030 A2 1.86446 0.00000 0.00000 0.00000 0.00000 1.86446 A3 2.09305 0.00000 0.00000 -0.00000 -0.00000 2.09305 A4 1.91283 -0.00000 0.00000 -0.00000 -0.00000 1.91283 A5 2.26839 0.00000 0.00000 0.00000 0.00000 2.26839 A6 1.95332 0.00000 0.00000 0.00000 0.00000 1.95332 A7 1.79044 0.00000 0.00000 0.00000 0.00000 1.79044 A8 1.79170 0.00000 0.00000 0.00000 0.00000 1.79170 A9 1.87202 0.00000 0.00000 -0.00000 -0.00000 1.87202 A10 1.89700 0.00000 0.00000 -0.00000 -0.00000 1.89700 A11 1.92941 -0.00000 0.00000 -0.00000 -0.00000 1.92941 A12 1.92145 -0.00000 0.00000 0.00000 0.00000 1.92145 A13 1.91215 0.00000 0.00000 0.00000 0.00000 1.91215 A14 1.93090 0.00000 0.00000 -0.00000 -0.00000 1.93090 A15 1.93901 0.00000 0.00000 -0.00000 -0.00000 1.93901 A16 1.94823 -0.00000 0.00000 -0.00000 -0.00000 1.94823 A17 1.85396 0.00000 0.00000 0.00000 0.00000 1.85396 A18 1.92368 0.00000 0.00000 0.00000 0.00000 1.92368 A19 1.91271 -0.00000 0.00000 -0.00000 -0.00000 1.91271 A20 1.88398 0.00000 0.00000 -0.00000 -0.00000 1.88398 A21 1.92838 0.00000 0.00000 -0.00000 -0.00000 1.92838 A22 1.90165 -0.00000 0.00000 -0.00000 -0.00000 1.90165 A23 1.88102 -0.00000 0.00000 -0.00000 -0.00000 1.88102 A24 1.89118 -0.00000 0.00000 0.00000 0.00000 1.89118 A25 1.95426 0.00000 0.00000 0.00000 0.00000 1.95426 A26 1.90677 0.00000 0.00000 0.00000 0.00000 1.90677 A27 2.13823 -0.00000 0.00000 -0.00000 -0.00000 2.13823 A28 2.11114 -0.00000 0.00000 0.00000 0.00000 2.11114 A29 2.03381 0.00000 0.00000 0.00000 0.00000 2.03381 A30 1.91715 0.00000 0.00000 0.00000 0.00000 1.91715 A31 1.93000 0.00000 0.00000 0.00000 0.00000 1.93000 A32 1.92166 0.00000 0.00000 0.00000 0.00000 1.92166 A33 1.90157 -0.00000 0.00000 -0.00000 -0.00000 1.90157 A34 1.89802 -0.00000 0.00000 -0.00000 -0.00000 1.89802 A35 1.89490 -0.00000 0.00000 -0.00000 -0.00000 1.89490 A36 1.98687 0.00000 0.00000 0.00000 0.00000 1.98687 A37 2.11705 -0.00000 0.00000 -0.00000 -0.00000 2.11705 A38 2.17925 0.00000 0.00000 0.00000 0.00000 2.17925 A39 2.07531 -0.00000 0.00000 0.00000 0.00000 2.07531 A40 2.04814 0.00000 0.00000 -0.00000 -0.00000 2.04814 A41 2.15970 0.00000 0.00000 0.00000 0.00000 2.15970 A42 2.12927 -0.00000 0.00000 -0.00000 -0.00000 2.12927 A43 2.06000 0.00000 0.00000 0.00000 0.00000 2.06000 A44 2.09390 -0.00000 0.00000 -0.00000 -0.00000 2.09390 A45 2.00005 -0.00000 0.00000 -0.00000 -0.00000 2.00005 A46 2.07569 0.00000 0.00000 0.00000 0.00000 2.07569 A47 2.20744 -0.00000 0.00000 -0.00000 -0.00000 2.20744 A48 2.04397 0.00000 0.00000 -0.00000 -0.00000 2.04397 A49 2.11345 -0.00000 0.00000 -0.00000 -0.00000 2.11345 A50 2.12576 -0.00000 0.00000 0.00000 0.00000 2.12576 A51 2.06680 -0.00000 0.00000 0.00000 0.00000 2.06680 A52 2.12230 0.00000 0.00000 0.00000 0.00000 2.12230 A53 2.09408 0.00000 0.00000 -0.00000 -0.00000 2.09408 A54 1.92593 0.00000 0.00000 0.00000 0.00000 1.92593 A55 2.14137 -0.00000 0.00000 0.00000 0.00000 2.14137 A56 2.21587 -0.00000 0.00000 -0.00000 -0.00000 2.21587 A57 1.92422 -0.00000 0.00000 0.00000 0.00000 1.92422 A58 2.10744 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.09302 A78 2.08988 0.00000 0.00000 0.00000 0.00000 2.08988 A79 2.10073 -0.00000 0.00000 -0.00000 -0.00000 2.10073 A80 2.09257 -0.00000 0.00000 0.00000 0.00000 2.09257 A81 2.09378 0.00000 0.00000 -0.00000 -0.00000 2.09378 A82 2.09418 -0.00000 0.00000 0.00000 0.00000 2.09418 A83 2.09522 0.00000 0.00000 0.00000 0.00000 2.09522 A84 3.14185 -0.00000 0.00000 -0.00000 -0.00000 3.14185 A85 3.14202 -0.00000 0.00000 0.00000 0.00000 3.14202 D1 0.00567 0.00000 0.00000 -0.00000 -0.00000 0.00567 D2 -3.13056 0.00000 0.00000 0.00000 0.00000 -3.13056 D3 -0.00498 -0.00000 0.00000 0.00000 0.00000 -0.00498 D4 3.13799 -0.00000 0.00000 0.00000 0.00000 3.13799 D5 -2.88983 0.00000 0.00000 0.00000 0.00000 -2.88983 D6 -0.81287 -0.00000 0.00000 0.00000 0.00000 -0.81287 D7 1.30954 -0.00000 0.00000 0.00000 0.00000 1.30954 D8 3.02678 0.00000 0.00000 -0.00000 -0.00000 3.02678 D9 0.01445 -0.00000 0.00000 0.00000 0.00000 0.01445 D10 -1.01135 -0.00000 0.00000 -0.00000 -0.00000 -1.01135 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3.13897 0.00000 0.00000 0.00000 0.00000 3.13898 D120 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D121 0.00059 0.00000 0.00000 -0.00000 -0.00000 0.00059 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000127 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.730962D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746892 -1.564127 2.599593 2 9 0 -3.557588 -0.955827 1.729730 3 9 0 -6.923197 -0.957229 -1.512984 4 8 0 -0.782843 0.323493 -1.210051 5 7 0 -2.190908 1.985912 0.815898 6 7 0 1.565313 -1.041173 0.233472 7 7 0 -1.983124 2.729350 -0.291891 8 7 0 -3.806836 3.454471 0.811471 9 7 0 8.667549 0.760193 -1.745540 10 6 0 -1.504057 -0.181384 -0.113205 11 6 0 -0.862952 -1.542765 0.272710 12 6 0 -1.381222 0.814028 1.059965 13 6 0 -2.968625 -0.393986 -0.487101 14 6 0 -0.774571 -2.470487 -0.935697 15 6 0 0.493557 -1.360722 0.886900 16 6 0 -3.929622 -0.773405 0.442839 17 6 0 -3.407218 -0.212886 -1.795948 18 6 0 2.658499 -0.932427 1.061714 19 6 0 -5.260531 -0.969402 0.133594 20 6 0 -4.733930 -0.399032 -2.159551 21 6 0 -3.286720 2.421430 1.449952 22 6 0 2.399188 -1.179550 2.382585 23 6 0 -5.637090 -0.774503 -1.183090 24 6 0 3.955959 -0.572925 0.480365 25 6 0 -2.977235 3.597041 -0.246670 26 6 0 5.120932 -0.527740 1.253875 27 6 0 4.037554 -0.266604 -0.881971 28 6 0 6.333086 -0.184543 0.687830 29 6 0 5.245002 0.077210 -1.459736 30 6 0 6.401473 0.120411 -0.675832 31 6 0 7.651564 0.473532 -1.265735 32 1 0 -1.516164 -1.984546 1.025796 33 1 0 -0.338953 1.115952 1.145658 34 1 0 -1.705549 0.376902 1.999109 35 1 0 -0.101741 -2.047456 -1.677251 36 1 0 -1.756312 -2.606961 -1.386020 37 1 0 -0.393775 -3.444124 -0.632802 38 1 0 -1.027188 1.259524 -1.300495 39 1 0 -2.679519 0.075308 -2.539574 40 1 0 -5.971721 -1.259406 0.891291 41 1 0 -5.066863 -0.257669 -3.176750 42 1 0 -3.654088 1.967702 2.355130 43 1 0 3.073910 -1.158348 3.220849 44 1 0 -3.099297 4.356420 -1.000666 45 1 0 5.085752 -0.766859 2.307121 46 1 0 3.138026 -0.301596 -1.477897 47 1 0 7.227683 -0.153294 1.292470 48 1 0 5.299099 0.312914 -2.512679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433423 0.000000 3 F 8.724212 4.673598 0.000000 4 O 4.518472 4.240069 6.279806 0.000000 5 N 4.941155 3.369975 6.039894 2.975022 0.000000 6 N 2.557699 5.337620 8.666714 3.075696 4.859183 7 N 5.852146 4.488476 6.283808 2.841098 1.350211 8 N 7.008577 4.511769 5.880297 4.799386 2.183554 9 N 9.328421 12.824827 15.686777 9.475619 11.223611 10 C 3.786558 2.865861 5.650521 1.406457 2.456048 11 C 2.829566 3.119049 6.344928 2.384935 3.809210 12 C 3.543296 2.884015 6.361674 2.398260 1.445155 13 C 4.970109 2.361542 4.124113 2.411447 2.822511 14 C 3.954063 4.140516 6.358365 2.807430 4.993354 15 C 1.743236 4.157653 7.805798 2.977076 4.290845 16 C 5.210241 1.351953 3.580576 3.719872 3.282701 17 C 6.197036 3.606242 3.605027 2.741956 3.624342 18 C 2.533447 6.251922 9.921621 4.310578 5.665146 19 C 6.521042 2.334063 2.340048 4.850428 4.315322 20 C 7.351620 4.101257 2.350004 4.127310 4.583472 21 C 5.785876 3.399634 5.780855 4.212642 1.338844 22 C 1.710285 5.996620 10.106025 5.029065 5.791688 23 C 7.462401 3.583536 1.340257 4.976950 4.846856 24 C 3.971363 7.626331 11.066940 5.110511 6.666649 25 C 6.971943 4.997157 6.157559 4.057040 2.084010 26 C 4.692257 8.702092 12.365314 6.453688 7.744242 27 C 4.963195 8.061153 11.000599 4.867451 6.837421 28 C 6.063304 9.975263 13.459928 7.382175 8.796918 29 C 6.277351 9.419419 12.212205 6.038039 8.007148 30 C 6.748360 10.301841 13.394363 7.207013 8.918205 31 C 8.171126 11.690208 14.646906 8.435926 10.173237 32 H 2.788371 2.391903 6.061088 3.296030 4.032849 33 H 3.236635 3.872082 7.397210 2.524756 2.072514 34 H 3.184751 2.297559 6.429506 3.339602 2.055353 35 H 4.386933 4.974139 6.909981 2.510692 5.181551 36 H 4.820648 3.959638 5.425351 3.092923 5.111927 37 H 3.909462 4.667215 7.042209 3.831388 5.900315 38 H 5.131379 4.526916 6.302544 0.971617 2.522103 39 H 6.390546 4.478974 4.486515 2.329508 3.892087 40 H 6.939086 2.573554 2.603297 5.817702 4.983203 41 H 8.298959 5.180626 2.589107 4.749577 5.407958 42 H 5.648204 2.991231 5.848470 4.863948 2.123785 43 H 2.442463 6.800089 11.063081 6.058323 6.586993 44 H 7.925144 5.990414 6.566547 4.655566 3.121599 45 H 4.421185 8.664665 12.603344 6.928187 7.921570 46 H 4.892589 7.453062 10.082623 3.979409 6.236324 47 H 6.760153 10.823924 14.448678 8.405859 9.670222 48 H 7.097970 9.901951 12.328713 6.219885 8.365318 6 7 8 9 10 6 N 0.000000 7 N 5.204254 0.000000 8 N 7.028861 2.251474 0.000000 9 N 7.589675 10.928289 13.015672 0.000000 10 C 3.206315 2.955302 4.401961 10.344692 0.000000 11 C 2.479840 4.452474 5.824868 10.010365 1.553481 12 C 3.578677 2.420384 3.594064 10.433194 1.543458 13 C 4.636234 3.280937 4.147229 11.760797 1.526420 14 C 2.980763 5.377117 6.881305 10.012331 2.539416 15 C 1.295276 4.924651 6.456404 8.845460 2.526165 16 C 5.505437 4.074061 4.245692 12.877485 2.557936 17 C 5.434212 3.598191 4.517503 12.114017 2.540597 18 C 1.375815 6.065107 7.817164 6.845021 4.389917 19 C 6.826952 4.960161 4.705677 14.160299 3.846164 20 C 6.769000 4.565289 4.953379 13.457892 3.829750 21 C 6.083722 2.197316 1.321118 12.485008 3.520794 22 C 2.309369 6.452673 7.902993 7.752184 4.739265 23 C 7.345227 5.140300 5.021187 14.397720 4.310267 24 C 2.448552 6.839160 8.751603 5.378748 5.506125 25 C 6.509862 1.320299 1.352119 12.078713 4.057655 26 C 3.734604 7.966532 9.785641 4.820140 6.773430 27 C 2.820664 6.750740 8.845824 4.820469 5.595330 28 C 4.865380 8.866227 10.773845 3.501932 7.877975 29 C 4.202124 7.787395 9.924719 3.501710 6.886931 30 C 5.056141 8.789508 10.841477 2.586251 7.931270 31 C 6.448598 9.943053 12.020637 1.159574 9.251089 32 H 3.318618 4.916824 5.905592 10.905131 2.132806 33 H 3.018526 2.715309 4.196018 9.465868 2.150647 34 H 3.978309 3.295412 3.911179 11.034965 2.194117 35 H 2.728101 5.317584 7.084679 9.208040 2.809796 36 H 4.013432 5.452044 6.765691 10.960103 2.750839 37 H 3.219103 6.383889 7.831062 10.050973 3.485424 38 H 3.790425 2.022742 4.123668 9.717784 1.926987 39 H 5.191812 3.546968 4.890715 11.395416 2.708296 40 H 7.568832 5.763592 5.187844 15.011325 4.704377 41 H 7.498616 5.172441 5.592277 13.846244 4.699438 42 H 6.387246 3.221637 2.148650 13.042097 3.915850 43 H 3.348734 7.281973 8.627159 7.722345 5.747013 44 H 7.239868 2.096559 2.144286 12.326652 4.891221 45 H 4.094968 8.303454 9.956642 5.620072 7.044597 46 H 2.439095 6.067901 8.220728 5.636901 4.840018 47 H 5.828572 9.780532 11.619292 3.483845 8.844207 48 H 4.828670 7.987605 10.190064 3.483535 7.230818 11 12 13 14 15 11 C 0.000000 12 C 2.538276 0.000000 13 C 2.516121 2.524393 0.000000 14 C 1.526016 3.890852 3.054008 0.000000 15 C 1.500162 2.876505 3.848267 2.482254 0.000000 16 C 3.166278 3.065148 1.390058 3.838592 4.484043 17 C 3.538532 3.649034 1.392207 3.573181 4.871472 18 C 3.660008 4.401074 5.861166 4.259254 2.213813 19 C 4.436981 4.368962 2.443194 4.849792 5.816367 20 C 4.712588 4.803900 2.431752 4.633063 6.126364 21 C 4.793265 2.523243 3.432190 5.994419 5.377006 22 C 3.901931 4.473833 6.137234 4.769724 2.429266 23 C 5.049947 5.066275 2.783863 5.155740 6.497179 24 C 4.919921 5.544825 6.994132 5.289980 3.574091 25 C 5.581895 3.464060 3.998272 6.491639 6.157174 26 C 6.148157 6.641983 8.275858 6.582207 4.716050 27 C 5.193923 5.856791 7.018454 5.293064 4.109247 28 C 7.334853 7.787566 9.377962 7.640692 5.960128 29 C 6.552312 7.127316 8.284427 6.557487 5.490954 30 C 7.512507 8.004026 9.386106 7.633865 6.288033 31 C 8.884214 9.333597 10.683973 8.931737 7.696453 32 H 1.090410 2.802034 2.632182 2.152568 2.108892 33 H 2.846996 1.088497 3.443979 4.169453 2.625631 34 H 2.715795 1.085477 2.893245 4.193736 3.015362 35 H 2.153254 4.161432 3.517022 1.086995 2.720451 36 H 2.163790 4.222168 2.678622 1.088683 3.432373 37 H 2.157602 4.687470 3.994299 1.088448 2.727163 38 H 3.217883 2.428081 2.676730 3.756312 3.736717 39 H 3.718470 3.897174 2.125198 3.561225 4.885828 40 H 5.153877 5.039867 3.415772 5.640476 6.466073 41 H 5.587764 5.716838 3.414000 5.323782 6.974829 42 H 4.944724 2.859080 3.758418 6.230464 5.516980 43 H 4.933375 5.329905 7.130595 5.814584 3.485183 44 H 6.436078 4.443706 4.779873 7.212158 7.011220 45 H 6.334662 6.773208 8.533446 6.910977 4.843342 46 H 4.540149 5.301789 6.187197 4.506272 3.702328 47 H 8.272178 8.666200 10.353237 8.623815 6.853527 48 H 7.012332 7.592205 8.541542 6.864667 6.119757 16 17 18 19 20 16 C 0.000000 17 C 2.366274 0.000000 18 C 6.619035 6.743655 0.000000 19 C 1.380351 2.780327 7.973319 0.000000 20 C 2.749455 1.388173 8.081403 2.420981 0.000000 21 C 3.410948 4.182105 6.837011 4.138414 4.803950 22 C 6.631848 7.218652 1.368581 7.985827 8.492443 23 C 2.357773 2.379777 8.595398 1.383271 1.382083 24 C 7.888218 7.715414 1.466497 9.231530 9.083699 25 C 4.525844 4.135298 7.347751 5.119613 4.765888 26 C 9.090140 9.062554 2.502853 10.451070 10.430070 27 C 8.092456 7.500857 2.474474 9.379748 8.865026 28 C 10.282507 10.052039 3.768516 11.633364 11.429455 29 C 9.408351 8.663608 3.750610 10.677094 10.014771 30 C 10.429854 9.878065 4.258802 11.740750 11.245820 31 C 11.772763 11.092743 5.685459 13.067609 12.448323 32 H 2.762513 3.831070 4.305351 3.980808 4.797323 33 H 4.117830 4.453437 3.631476 5.440120 5.703982 34 H 2.948166 4.200712 4.651662 4.234451 5.202655 35 H 4.557484 3.782316 4.045262 5.572655 4.940353 36 H 3.380817 2.936857 5.318460 4.155765 3.786755 37 H 4.559820 4.568878 4.300742 5.513341 5.517291 38 H 3.949194 2.842183 4.895812 4.994589 4.150750 39 H 3.343331 1.079621 6.517610 3.859906 2.142434 40 H 2.146503 3.859162 8.638093 1.078886 3.402940 41 H 3.828933 2.159408 8.837482 3.391526 1.079593 42 H 3.353572 4.695461 7.066288 4.017768 5.210551 43 H 7.544202 8.250283 2.210310 8.889868 9.512499 44 H 5.393352 4.648208 8.085637 5.858486 5.160365 45 H 9.206115 9.448418 2.733132 10.574064 10.794101 46 H 7.339174 6.553567 2.660361 8.577799 7.902015 47 H 11.206778 11.074430 4.640878 12.568394 12.452190 48 H 9.751126 8.751578 4.615184 10.961427 10.064454 21 22 23 24 25 21 C 0.000000 22 C 6.794587 0.000000 23 C 4.761421 8.801129 0.000000 24 C 7.897004 2.531792 9.738291 0.000000 25 C 2.087192 7.657332 5.202125 8.123200 0.000000 26 C 8.912051 3.017736 11.033346 1.399114 9.211176 27 C 8.142996 3.764975 9.692645 1.398731 8.033593 28 C 9.995629 4.397475 12.129860 2.417564 10.092361 29 C 9.314072 4.943838 10.918877 2.418326 9.025848 30 C 10.182080 5.202125 12.082433 2.792498 10.011559 31 C 11.437453 6.605329 13.347387 4.219174 11.125025 32 H 4.767326 4.221241 4.829639 5.677526 5.908300 33 H 3.238241 3.781102 6.088279 4.662745 3.880066 34 H 2.642304 4.406639 5.187401 5.938134 4.126743 35 H 6.316204 4.846667 5.701288 4.826436 6.494257 36 H 5.972404 5.788616 4.296454 6.344347 6.424828 37 H 6.863798 4.692708 5.909487 5.329457 7.510085 38 H 3.744392 5.590548 5.040064 5.600098 3.221368 39 H 4.667901 7.183007 3.362953 7.319140 4.212914 40 H 4.590194 8.503085 2.156423 9.959867 5.817815 41 H 5.634967 9.354037 2.137044 9.740904 5.273585 42 H 1.077114 6.822617 4.896017 8.239075 3.143602 43 H 7.510560 1.076283 9.768497 2.937854 8.441195 44 H 3.128074 8.504510 5.727132 8.733186 1.077063 45 H 8.999901 2.719123 11.276567 2.156636 9.517207 46 H 7.567334 4.027407 8.792793 2.139492 7.356067 47 H 10.826204 5.055286 13.115513 3.397026 10.980634 48 H 9.688373 5.882222 11.070253 3.398094 9.187926 26 27 28 29 30 26 C 0.000000 27 C 2.409095 0.000000 28 C 1.381126 2.782172 0.000000 29 C 2.782992 1.382010 2.421669 0.000000 30 C 2.404923 2.404244 1.399017 1.397783 0.000000 31 C 3.708784 3.708928 2.447011 2.446681 1.426677 32 H 6.798922 6.118388 8.060084 7.492801 8.367518 33 H 5.702962 5.017623 6.813002 6.248809 7.052820 34 H 6.926369 6.457395 8.164210 7.769400 8.540779 35 H 6.178783 4.575769 7.104299 5.757532 6.927791 36 H 7.654325 6.268989 8.695248 7.498574 8.630898 37 H 6.517426 5.458516 7.590758 6.699211 7.673537 38 H 6.893366 5.306208 7.759666 6.384638 7.541406 39 H 8.694881 6.927021 9.576571 7.997755 9.270382 40 H 11.122668 10.213505 12.353340 11.538143 12.548135 41 H 11.112810 9.389169 12.037407 10.459199 11.743947 42 H 9.189177 8.638999 10.351604 9.865139 10.663655 43 H 2.908084 4.307778 4.241074 5.305481 5.281290 44 H 9.823957 8.504180 10.603831 9.388808 10.407398 45 H 1.080621 3.394007 2.125333 3.863551 3.378813 46 H 3.383140 1.079584 3.861669 2.140834 3.386958 47 H 2.140117 3.862378 1.080218 3.399823 2.152151 48 H 3.863336 2.141622 3.399978 1.080356 2.150882 31 32 33 34 35 31 C 0.000000 32 H 9.764246 0.000000 33 H 8.371134 3.318626 0.000000 34 H 9.910808 2.561179 1.772614 0.000000 35 H 8.163239 3.051395 4.246438 4.686719 0.000000 36 H 9.900103 2.502384 4.719998 4.512772 1.770725 37 H 8.970848 2.478119 4.894917 4.821612 1.768287 38 H 8.714341 4.021780 2.545181 3.482324 3.454637 39 H 10.416935 4.278815 4.487998 4.651797 3.448865 40 H 13.901429 4.516183 6.118423 4.701594 6.455625 41 H 12.881965 5.766364 6.551578 6.204081 5.486736 42 H 11.964990 4.685949 3.630210 2.540512 6.708261 43 H 6.614181 5.154575 4.596356 5.166514 5.904800 44 H 11.433639 6.842565 4.767268 5.174722 7.103009 45 H 4.570258 6.834460 5.858446 6.893825 6.665226 46 H 4.584524 5.546375 4.580596 6.000846 3.685629 47 H 2.667771 8.937531 7.673755 8.976808 8.131885 48 H 2.667351 8.015418 6.768746 8.332191 5.953012 36 37 38 39 40 36 H 0.000000 37 H 1.767678 0.000000 38 H 3.935562 4.792842 0.000000 39 H 3.062282 4.609426 2.380731 0.000000 40 H 4.977119 6.181370 5.966350 4.938713 0.000000 41 H 4.436850 6.201848 4.705442 2.493247 4.286163 42 H 6.206875 6.988937 4.556941 5.337515 4.234203 43 H 6.830283 5.665707 6.565643 8.234460 9.341333 44 H 7.102168 8.264603 3.738221 4.568629 6.585424 45 H 7.989938 6.770238 7.381677 9.192341 11.158624 46 H 5.410887 4.802425 4.451694 5.925626 9.461392 47 H 9.690561 8.521905 8.767122 10.624946 13.251743 48 H 7.718410 7.075174 6.510558 7.982200 11.878155 41 42 43 44 45 41 H 0.000000 42 H 6.127798 0.000000 43 H 10.392915 7.469111 0.000000 44 H 5.467767 4.156336 9.292058 0.000000 45 H 11.550226 9.157780 2.244030 10.207079 0.000000 46 H 8.379036 8.122477 4.776646 7.799299 4.282110 47 H 13.082075 11.137361 4.688561 11.499675 2.448233 48 H 10.402871 10.324410 6.323718 9.442943 4.943874 46 47 48 46 H 0.000000 47 H 4.941885 0.000000 48 H 2.473586 4.291380 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900903 0.0620265 0.0603177 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3733712252 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3335553385 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125083.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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 589. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 1612 988. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 589. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 2599 2148. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55927188 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 0.000000749 -0.000003265 -0.000002007 2 9 0.000000411 -0.000003328 -0.000000795 3 9 0.000000181 0.000000028 -0.000000492 4 8 -0.000000198 0.000001357 0.000000638 5 7 -0.000000476 -0.000001682 0.000002795 6 7 0.000000400 0.000000149 -0.000001549 7 7 -0.000000861 -0.000000199 0.000003990 8 7 -0.000001058 -0.000002141 0.000005078 9 7 -0.000000427 0.000004804 0.000000364 10 6 0.000000063 -0.000000197 -0.000000011 11 6 0.000000412 -0.000000645 -0.000001893 12 6 -0.000000222 -0.000001725 0.000001356 13 6 0.000000062 -0.000000210 -0.000000135 14 6 0.000000591 0.000000987 -0.000003121 15 6 0.000000326 -0.000001048 -0.000001609 16 6 0.000000155 -0.000001753 -0.000000521 17 6 -0.000000197 0.000001394 0.000000075 18 6 0.000000308 -0.000000713 -0.000001169 19 6 0.000000301 -0.000001681 -0.000000675 20 6 -0.000000097 0.000001501 0.000000073 21 6 -0.000000580 -0.000002901 0.000003775 22 6 0.000000531 -0.000002451 -0.000001687 23 6 0.000000040 -0.000000029 -0.000000502 24 6 0.000000246 0.000000496 -0.000000924 25 6 -0.000000948 -0.000000614 0.000005170 26 6 0.000000207 -0.000000237 -0.000001015 27 6 -0.000000062 0.000002341 -0.000000604 28 6 0.000000064 0.000000832 -0.000000512 29 6 -0.000000310 0.000003462 -0.000000337 30 6 -0.000000178 0.000002715 -0.000000240 31 6 -0.000000077 0.000003916 0.000000024 32 1 0.000000608 -0.000001809 -0.000002367 33 1 -0.000000251 -0.000001633 0.000001662 34 1 0.000000050 -0.000003176 0.000000786 35 1 0.000000422 0.000002209 -0.000002594 36 1 0.000000603 0.000001346 -0.000003171 37 1 0.000000901 0.000000726 -0.000004408 38 1 -0.000000524 0.000001418 0.000001912 39 1 -0.000000279 0.000002603 0.000000489 40 1 0.000000397 -0.000002903 -0.000001012 41 1 -0.000000227 0.000002765 0.000000248 42 1 -0.000000383 -0.000004197 0.000003087 43 1 0.000000551 -0.000003427 -0.000001752 44 1 -0.000001370 0.000000444 0.000006196 45 1 0.000000402 -0.000001633 -0.000001391 46 1 -0.000000077 0.000002885 -0.000000553 47 1 0.000000155 0.000000323 -0.000000729 48 1 -0.000000333 0.000004894 0.000000056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006196 RMS 0.000001822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000190 RMS 0.000000045 Search for a local minimum. Step number 78 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 78 DE= 2.64D-11 DEPred=-1.73D-12 R=-1.52D+01 Trust test=-1.52D+01 RLast= 5.75D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00085 0.00251 0.00341 0.00381 0.00635 Eigenvalues --- 0.00830 0.00993 0.01263 0.01461 0.01611 Eigenvalues --- 0.01764 0.01873 0.01951 0.02122 0.02124 Eigenvalues --- 0.02180 0.02188 0.02200 0.02228 0.02233 Eigenvalues --- 0.02241 0.02244 0.02256 0.02280 0.02285 Eigenvalues --- 0.02305 0.02316 0.02321 0.02334 0.02503 Eigenvalues --- 0.02541 0.02584 0.03252 0.03348 0.04015 Eigenvalues --- 0.04811 0.04988 0.05200 0.05368 0.05649 Eigenvalues --- 0.05671 0.05748 0.06039 0.06493 0.06582 Eigenvalues --- 0.07646 0.08243 0.08619 0.09411 0.12553 Eigenvalues --- 0.14519 0.15403 0.15583 0.15987 0.15991 Eigenvalues --- 0.16000 0.16002 0.16003 0.16006 0.16014 Eigenvalues --- 0.16035 0.16059 0.16092 0.16554 0.17263 Eigenvalues --- 0.18044 0.19887 0.20432 0.21833 0.22192 Eigenvalues --- 0.22497 0.22846 0.23122 0.23915 0.24090 Eigenvalues --- 0.24366 0.24670 0.24756 0.24970 0.25077 Eigenvalues --- 0.25276 0.25879 0.26670 0.27034 0.27835 Eigenvalues --- 0.28764 0.29501 0.29898 0.30517 0.31952 Eigenvalues --- 0.33184 0.33787 0.34263 0.34679 0.34963 Eigenvalues --- 0.35020 0.35073 0.35378 0.35499 0.35885 Eigenvalues --- 0.35936 0.35952 0.35986 0.36030 0.36066 Eigenvalues --- 0.36151 0.36320 0.36471 0.36514 0.36926 Eigenvalues --- 0.37667 0.41679 0.42223 0.42731 0.43016 Eigenvalues --- 0.43555 0.44924 0.45387 0.46451 0.46754 Eigenvalues --- 0.47101 0.47410 0.48022 0.48216 0.48359 Eigenvalues --- 0.48614 0.49808 0.50244 0.51899 0.52600 Eigenvalues --- 0.53613 0.53864 0.56031 0.57475 0.61689 Eigenvalues --- 0.65551 0.66476 1.28728 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-3.90061958D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.15432 0.84568 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001654 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29424 0.00000 -0.00000 -0.00000 -0.00000 3.29424 R2 3.23197 -0.00000 0.00000 0.00000 0.00000 3.23197 R3 2.55482 0.00000 0.00000 -0.00000 -0.00000 2.55482 R4 2.53272 -0.00000 -0.00000 0.00000 -0.00000 2.53272 R5 2.65782 -0.00000 -0.00000 0.00000 -0.00000 2.65782 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55153 -0.00000 -0.00000 0.00000 -0.00000 2.55153 R8 2.73095 -0.00000 -0.00000 -0.00000 -0.00000 2.73095 R9 2.53005 0.00000 0.00000 0.00000 0.00000 2.53005 R10 2.44772 0.00000 0.00000 -0.00000 0.00000 2.44772 R11 2.59991 0.00000 -0.00000 -0.00000 -0.00000 2.59991 R12 2.49500 -0.00000 -0.00000 0.00000 0.00000 2.49500 R13 2.49655 0.00000 0.00000 -0.00000 0.00000 2.49655 R14 2.55513 0.00000 0.00000 -0.00000 -0.00000 2.55513 R15 2.19128 -0.00000 0.00000 -0.00000 0.00000 2.19128 R16 2.93565 0.00000 -0.00000 -0.00000 -0.00000 2.93565 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88452 0.00000 0.00000 -0.00000 0.00000 2.88452 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83490 0.00000 0.00000 -0.00000 0.00000 2.83490 R21 2.06058 0.00000 0.00000 -0.00000 0.00000 2.06058 R22 2.05696 -0.00000 -0.00000 0.00000 -0.00000 2.05696 R23 2.05125 0.00000 0.00000 -0.00000 -0.00000 2.05125 R24 2.62683 0.00000 0.00000 -0.00000 0.00000 2.62683 R25 2.63089 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05731 -0.00000 -0.00000 0.00000 -0.00000 2.05731 R28 2.05687 0.00000 -0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 -0.00000 -0.00000 -0.00000 2.60848 R30 2.62327 -0.00000 -0.00000 0.00000 0.00000 2.62327 R31 2.04019 -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 0.000112 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.455365D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746893 -1.564134 2.599596 2 9 0 -3.557588 -0.955817 1.729734 3 9 0 -6.923197 -0.957229 -1.512980 4 8 0 -0.782842 0.323485 -1.210054 5 7 0 -2.190903 1.985914 0.815890 6 7 0 1.565311 -1.041175 0.233475 7 7 0 -1.983119 2.729347 -0.291902 8 7 0 -3.806828 3.454476 0.811460 9 7 0 8.667541 0.760211 -1.745538 10 6 0 -1.504056 -0.181387 -0.113206 11 6 0 -0.862954 -1.542767 0.272713 12 6 0 -1.381218 0.814030 1.059960 13 6 0 -2.968625 -0.393988 -0.487100 14 6 0 -0.774573 -2.470494 -0.935690 15 6 0 0.493556 -1.360725 0.886903 16 6 0 -3.929622 -0.773400 0.442842 17 6 0 -3.407217 -0.212894 -1.795948 18 6 0 2.658498 -0.932431 1.061716 19 6 0 -5.260532 -0.969396 0.133598 20 6 0 -4.733930 -0.399040 -2.159550 21 6 0 -3.286713 2.421436 1.449945 22 6 0 2.399189 -1.179557 2.382588 23 6 0 -5.637090 -0.774504 -1.183087 24 6 0 3.955957 -0.572926 0.480367 25 6 0 -2.977229 3.597040 -0.246683 26 6 0 5.120935 -0.527767 1.253871 27 6 0 4.037544 -0.266574 -0.881962 28 6 0 6.333088 -0.184566 0.687825 29 6 0 5.244991 0.077245 -1.459728 30 6 0 6.401468 0.120420 -0.675830 31 6 0 7.651558 0.473546 -1.265733 32 1 0 -1.516166 -1.984544 1.025801 33 1 0 -0.338948 1.115951 1.145651 34 1 0 -1.705545 0.376907 1.999106 35 1 0 -0.101741 -2.047467 -1.677245 36 1 0 -1.756314 -2.606968 -1.386013 37 1 0 -0.393780 -3.444131 -0.632791 38 1 0 -1.027186 1.259516 -1.300502 39 1 0 -2.679518 0.075295 -2.539576 40 1 0 -5.971722 -1.259395 0.891296 41 1 0 -5.066863 -0.257681 -3.176750 42 1 0 -3.654079 1.967713 2.355125 43 1 0 3.073911 -1.158355 3.220851 44 1 0 -3.099291 4.356416 -1.000683 45 1 0 5.085760 -0.766912 2.307111 46 1 0 3.138013 -0.301546 -1.477883 47 1 0 7.227690 -0.153337 1.292460 48 1 0 5.299083 0.312973 -2.512665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433426 0.000000 3 F 8.724213 4.673598 0.000000 4 O 4.518476 4.240069 6.279806 0.000000 5 N 4.941163 3.369973 6.039895 2.975022 0.000000 6 N 2.557699 5.337618 8.666713 3.075694 4.859178 7 N 5.852154 4.488473 6.283808 2.841098 1.350211 8 N 7.008584 4.511765 5.880299 4.799387 2.183554 9 N 9.328421 12.824821 15.686771 9.475611 11.223594 10 C 3.786562 2.865861 5.650521 1.406457 2.456048 11 C 2.829566 3.119050 6.344928 2.384935 3.809210 12 C 3.543303 2.884014 6.361675 2.398260 1.445155 13 C 4.970111 2.361542 4.124113 2.411447 2.822511 14 C 3.954060 4.140519 6.358365 2.807430 4.993354 15 C 1.743236 4.157653 7.805797 2.977076 4.290845 16 C 5.210243 1.351952 3.580576 3.719872 3.282701 17 C 6.197039 3.606241 3.605027 2.741956 3.624344 18 C 2.533447 6.251921 9.921620 4.310578 5.665143 19 C 6.521043 2.334063 2.340048 4.850428 4.315321 20 C 7.351622 4.101257 2.350004 4.127310 4.583474 21 C 5.785883 3.399631 5.780858 4.212643 1.338844 22 C 1.710285 5.996621 10.106026 5.029068 5.791691 23 C 7.462402 3.583536 1.340257 4.976950 4.846857 24 C 3.971363 7.626328 11.066938 5.110508 6.666643 25 C 6.971951 4.997153 6.157559 4.057041 2.084010 26 C 4.692257 8.702093 12.365315 6.453692 7.744249 27 C 4.963194 8.061144 11.000593 4.867436 6.837394 28 C 6.063304 9.975263 13.459928 7.382176 8.796920 29 C 6.277350 9.419410 12.212198 6.038025 8.007120 30 C 6.748360 10.301836 13.394359 7.207006 8.918191 31 C 8.171126 11.690203 14.646902 8.435918 10.173222 32 H 2.788371 2.391904 6.061086 3.296030 4.032849 33 H 3.236644 3.872082 7.397211 2.524756 2.072514 34 H 3.184757 2.297558 6.429507 3.339602 2.055353 35 H 4.386931 4.974141 6.909983 2.510693 5.181551 36 H 4.820646 3.959642 5.425351 3.092921 5.111928 37 H 3.909457 4.667217 7.042209 3.831388 5.900315 38 H 5.131386 4.526915 6.302543 0.971617 2.522103 39 H 6.390548 4.478974 4.486515 2.329508 3.892090 40 H 6.939088 2.573554 2.603296 5.817702 4.983202 41 H 8.298960 5.180626 2.589107 4.749577 5.407960 42 H 5.648209 2.991229 5.848474 4.863949 2.123785 43 H 2.442464 6.800090 11.063082 6.058326 6.586997 44 H 7.925152 5.990411 6.566546 4.655567 3.121599 45 H 4.421186 8.664671 12.603348 6.928197 7.921592 46 H 4.892588 7.453049 10.082613 3.979384 6.236281 47 H 6.760154 10.823927 14.448679 8.405864 9.670233 48 H 7.097970 9.901938 12.328703 6.219864 8.365279 6 7 8 9 10 6 N 0.000000 7 N 5.204249 0.000000 8 N 7.028856 2.251474 0.000000 9 N 7.589674 10.928271 13.015651 0.000000 10 C 3.206312 2.955301 4.401961 10.344684 0.000000 11 C 2.479839 4.452474 5.824868 10.010363 1.553481 12 C 3.578672 2.420384 3.594063 10.433181 1.543458 13 C 4.636233 3.280936 4.147230 11.760790 1.526420 14 C 2.980764 5.377117 6.881305 10.012334 2.539416 15 C 1.295276 4.924651 6.456403 8.845459 2.526165 16 C 5.505435 4.074059 4.245691 12.877479 2.557936 17 C 5.434210 3.598192 4.517507 12.114011 2.540597 18 C 1.375815 6.065106 7.817161 6.845021 4.389916 19 C 6.826950 4.960159 4.705677 14.160293 3.846164 20 C 6.768999 4.565290 4.953383 13.457886 3.829750 21 C 6.083716 2.197316 1.321118 12.484989 3.520794 22 C 2.309369 6.452677 7.902996 7.752184 4.739267 23 C 7.345226 5.140300 5.021189 14.397714 4.310267 24 C 2.448551 6.839154 8.751595 5.378747 5.506122 25 C 6.509858 1.320299 1.352119 12.078693 4.057655 26 C 3.734603 7.966542 9.785650 4.820140 6.773432 27 C 2.820664 6.750711 8.845794 4.820469 5.595318 28 C 4.865379 8.866231 10.773848 3.501932 7.877975 29 C 4.202124 7.787364 9.924687 3.501710 6.886919 30 C 5.056141 8.789494 10.841461 2.586251 7.931264 31 C 6.448597 9.943037 12.020619 1.159574 9.251082 32 H 3.318618 4.916824 5.905592 10.905131 2.132806 33 H 3.018520 2.715309 4.196018 9.465853 2.150647 34 H 3.978304 3.295412 3.911179 11.034953 2.194117 35 H 2.728101 5.317585 7.084680 9.208041 2.809797 36 H 4.013433 5.452043 6.765692 10.960105 2.750839 37 H 3.219107 6.383888 7.831062 10.050982 3.485424 38 H 3.790423 2.022742 4.123668 9.717772 1.926987 39 H 5.191810 3.546971 4.890719 11.395409 2.708296 40 H 7.568831 5.763590 5.187843 15.011319 4.704377 41 H 7.498615 5.172442 5.592282 13.846238 4.699438 42 H 6.387240 3.221637 2.148650 13.042079 3.915851 43 H 3.348734 7.281979 8.627163 7.722345 5.747015 44 H 7.239864 2.096559 2.144287 12.326630 4.891221 45 H 4.094967 8.303479 9.956667 5.620073 7.044605 46 H 2.439096 6.067854 8.220681 5.636901 4.839998 47 H 5.828571 9.780546 11.619305 3.483845 8.844211 48 H 4.828670 7.987560 10.190017 3.483535 7.230802 11 12 13 14 15 11 C 0.000000 12 C 2.538276 0.000000 13 C 2.516121 2.524394 0.000000 14 C 1.526016 3.890852 3.054009 0.000000 15 C 1.500162 2.876505 3.848267 2.482254 0.000000 16 C 3.166279 3.065148 1.390058 3.838594 4.484042 17 C 3.538531 3.649035 1.392207 3.573180 4.871472 18 C 3.660008 4.401071 5.861166 4.259254 2.213813 19 C 4.436981 4.368962 2.443194 4.849793 5.816367 20 C 4.712587 4.803901 2.431752 4.633062 6.126363 21 C 4.793265 2.523243 3.432191 5.994420 5.377005 22 C 3.901931 4.473836 6.137235 4.769722 2.429266 23 C 5.049947 5.066275 2.783863 5.155740 6.497179 24 C 4.919920 5.544819 6.994130 5.289981 3.574091 25 C 5.581895 3.464060 3.998272 6.491639 6.157174 26 C 6.148156 6.641989 8.275860 6.582202 4.716050 27 C 5.193922 5.856770 7.018444 5.293073 4.109247 28 C 7.334852 7.787567 9.377962 7.640689 5.960128 29 C 6.552312 7.127295 8.284417 6.557496 5.490954 30 C 7.512506 8.004016 9.386100 7.633867 6.288033 31 C 8.884213 9.333585 10.683967 8.931740 7.696453 32 H 1.090410 2.802034 2.632181 2.152568 2.108892 33 H 2.846996 1.088497 3.443979 4.169453 2.625631 34 H 2.715794 1.085477 2.893246 4.193736 3.015361 35 H 2.153254 4.161432 3.517024 1.086995 2.720450 36 H 2.163790 4.222168 2.678623 1.088683 3.432373 37 H 2.157602 4.687470 3.994299 1.088448 2.727163 38 H 3.217883 2.428081 2.676730 3.756311 3.736718 39 H 3.718468 3.897175 2.125198 3.561223 4.885828 40 H 5.153878 5.039867 3.415772 5.640478 6.466073 41 H 5.587763 5.716839 3.414000 5.323781 6.974829 42 H 4.944724 2.859080 3.758420 6.230465 5.516978 43 H 4.933375 5.329909 7.130596 5.814582 3.485183 44 H 6.436078 4.443706 4.779872 7.212158 7.011221 45 H 6.334661 6.773225 8.533453 6.910966 4.843341 46 H 4.540149 5.301754 6.187182 4.506288 3.702327 47 H 8.272177 8.666207 10.353240 8.623809 6.853526 48 H 7.012332 7.592175 8.541528 6.864680 6.119756 16 17 18 19 20 16 C 0.000000 17 C 2.366274 0.000000 18 C 6.619034 6.743654 0.000000 19 C 1.380350 2.780327 7.973318 0.000000 20 C 2.749455 1.388173 8.081402 2.420981 0.000000 21 C 3.410948 4.182109 6.837007 4.138414 4.803954 22 C 6.631849 7.218653 1.368581 7.985827 8.492444 23 C 2.357773 2.379777 8.595398 1.383271 1.382083 24 C 7.888216 7.715411 1.466497 9.231528 9.083697 25 C 4.525842 4.135300 7.347749 5.119611 4.765890 26 C 9.090142 9.062556 2.502853 10.451072 10.430071 27 C 8.092448 7.500848 2.474474 9.379741 8.865018 28 C 10.282507 10.052039 3.768516 11.633364 11.429455 29 C 9.408342 8.663598 3.750610 10.677086 10.014763 30 C 10.429849 9.878060 4.258802 11.740746 11.245815 31 C 11.772757 11.092738 5.685459 13.067603 12.448318 32 H 2.762513 3.831068 4.305352 3.980807 4.797321 33 H 4.117830 4.453438 3.631473 5.440120 5.703983 34 H 2.948166 4.200713 4.651659 4.234451 5.202656 35 H 4.557486 3.782317 4.045261 5.572657 4.940355 36 H 3.380820 2.936855 5.318460 4.155767 3.786754 37 H 4.559821 4.568876 4.300743 5.513342 5.517289 38 H 3.949193 2.842183 4.895812 4.994588 4.150749 39 H 3.343331 1.079621 6.517609 3.859906 2.142434 40 H 2.146503 3.859162 8.638092 1.078886 3.402940 41 H 3.828933 2.159408 8.837481 3.391526 1.079593 42 H 3.353573 4.695465 7.066284 4.017770 5.210555 43 H 7.544203 8.250284 2.210310 8.889869 9.512500 44 H 5.393350 4.648210 8.085636 5.858483 5.160366 45 H 9.206120 9.448423 2.733132 10.574068 10.794106 46 H 7.339161 6.553553 2.660360 8.577788 7.902003 47 H 11.206780 11.074433 4.640878 12.568396 12.452192 48 H 9.751113 8.751564 4.615184 10.961416 10.064442 21 22 23 24 25 21 C 0.000000 22 C 6.794589 0.000000 23 C 4.761424 8.801130 0.000000 24 C 7.896996 2.531792 9.738289 0.000000 25 C 2.087192 7.657336 5.202125 8.123194 0.000000 26 C 8.912058 3.017737 11.033347 1.399114 9.211186 27 C 8.142968 3.764974 9.692637 1.398731 8.033563 28 C 9.995631 4.397476 12.129860 2.417564 10.092366 29 C 9.314043 4.943838 10.918869 2.418326 9.025815 30 C 10.182065 5.202124 12.082429 2.792498 10.011544 31 C 11.437436 6.605329 13.347382 4.219174 11.125007 32 H 4.767326 4.221242 4.829637 5.677526 5.908299 33 H 3.238240 3.781106 6.088280 4.662738 3.880067 34 H 2.642304 4.406640 5.187402 5.938128 4.126742 35 H 6.316205 4.846665 5.701291 4.826435 6.494258 36 H 5.972405 5.788615 4.296455 6.344348 6.424828 37 H 6.863798 4.692705 5.909487 5.329461 7.510085 38 H 3.744393 5.590552 5.040063 5.600095 3.221369 39 H 4.667905 7.183009 3.362953 7.319138 4.212918 40 H 4.590194 8.503086 2.156423 9.959865 5.817812 41 H 5.634972 9.354037 2.137044 9.740902 5.273588 42 H 1.077114 6.822618 4.896021 8.239067 3.143602 43 H 7.510563 1.076283 9.768498 2.937854 8.441201 44 H 3.128074 8.504515 5.727131 8.733180 1.077063 45 H 8.999922 2.719125 11.276571 2.156636 9.517233 46 H 7.567291 4.027406 8.792782 2.139492 7.356018 47 H 10.826214 5.055287 13.115515 3.397025 10.980649 48 H 9.688332 5.882221 11.070242 3.398094 9.187878 26 27 28 29 30 26 C 0.000000 27 C 2.409095 0.000000 28 C 1.381126 2.782172 0.000000 29 C 2.782993 1.382010 2.421670 0.000000 30 C 2.404923 2.404244 1.399017 1.397783 0.000000 31 C 3.708784 3.708928 2.447011 2.446681 1.426677 32 H 6.798921 6.118389 8.060084 7.492802 8.367518 33 H 5.702968 5.017597 6.813004 6.248783 7.052807 34 H 6.926373 6.457375 8.164211 7.769381 8.540769 35 H 6.178776 4.575778 7.104294 5.757540 6.927792 36 H 7.654320 6.268996 8.695244 7.498581 8.630899 37 H 6.517420 5.458534 7.590754 6.699228 7.673544 38 H 6.893374 5.306187 7.759669 6.384617 7.541397 39 H 8.694883 6.927011 9.576571 7.997745 9.270377 40 H 11.122669 10.213498 12.353340 11.538135 12.548131 41 H 11.112811 9.389162 12.037407 10.459191 11.743942 42 H 9.189182 8.638973 10.351604 9.865112 10.663640 43 H 2.908085 4.307776 4.241075 5.305479 5.281290 44 H 9.823969 8.504148 10.603836 9.388773 10.407382 45 H 1.080621 3.394007 2.125333 3.863551 3.378814 46 H 3.383140 1.079584 3.861669 2.140834 3.386958 47 H 2.140117 3.862378 1.080218 3.399824 2.152151 48 H 3.863337 2.141622 3.399978 1.080356 2.150882 31 32 33 34 35 31 C 0.000000 32 H 9.764246 0.000000 33 H 8.371119 3.318626 0.000000 34 H 9.910796 2.561179 1.772613 0.000000 35 H 8.163240 3.051395 4.246437 4.686718 0.000000 36 H 9.900105 2.502384 4.719997 4.512772 1.770725 37 H 8.970856 2.478118 4.894917 4.821612 1.768287 38 H 8.714330 4.021780 2.545182 3.482324 3.454637 39 H 10.416929 4.278813 4.487999 4.651798 3.448864 40 H 13.901424 4.516183 6.118423 4.701594 6.455628 41 H 12.881960 5.766362 6.551579 6.204082 5.486737 42 H 11.964973 4.685949 3.630209 2.540512 6.708262 43 H 6.614180 5.154575 4.596361 5.166517 5.904797 44 H 11.433620 6.842565 4.767268 5.174722 7.103010 45 H 4.570259 6.834458 5.858466 6.893839 6.665215 46 H 4.584524 5.546377 4.580555 6.000817 3.685646 47 H 2.667771 8.937530 7.673764 8.976814 8.131878 48 H 2.667351 8.015419 6.768711 8.332165 5.953025 36 37 38 39 40 36 H 0.000000 37 H 1.767678 0.000000 38 H 3.935560 4.792842 0.000000 39 H 3.062278 4.609424 2.380732 0.000000 40 H 4.977123 6.181371 5.966349 4.938713 0.000000 41 H 4.436848 6.201846 4.705441 2.493247 4.286163 42 H 6.206878 6.988938 4.556942 5.337520 4.234204 43 H 6.830282 5.665705 6.565648 8.234462 9.341333 44 H 7.102167 8.264603 3.738221 4.568632 6.585421 45 H 7.989928 6.770221 7.381694 9.192347 11.158628 46 H 5.410900 4.802455 4.451658 5.925611 9.461382 47 H 9.690554 8.521896 8.767131 10.624949 13.251745 48 H 7.718421 7.075199 6.510527 7.982185 11.878145 41 42 43 44 45 41 H 0.000000 42 H 6.127803 0.000000 43 H 10.392916 7.469113 0.000000 44 H 5.467769 4.156336 9.292064 0.000000 45 H 11.550230 9.157799 2.244033 10.207107 0.000000 46 H 8.379025 8.122438 4.776644 7.799248 4.282110 47 H 13.082077 11.137370 4.688563 11.499691 2.448234 48 H 10.402860 10.324372 6.323717 9.442891 4.943874 46 47 48 46 H 0.000000 47 H 4.941885 0.000000 48 H 2.473587 4.291381 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900900 0.0620266 0.0603177 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3735956806 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3337797942 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125083.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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 368. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3632 238. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 238. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 1457 486. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55927188 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 0.000000608 -0.000003265 -0.000001996 2 9 0.000000395 -0.000003328 -0.000000841 3 9 0.000000102 0.000000023 -0.000000532 4 8 -0.000000220 0.000001370 0.000000638 5 7 -0.000000582 -0.000001731 0.000003063 6 7 0.000000245 0.000000110 -0.000001320 7 7 -0.000000780 -0.000000180 0.000003869 8 7 -0.000000901 -0.000002253 0.000005080 9 7 -0.000000420 0.000004794 0.000000381 10 6 -0.000000001 -0.000000305 0.000000024 11 6 0.000000452 -0.000000619 -0.000001823 12 6 -0.000000142 -0.000001841 0.000001327 13 6 0.000000025 -0.000000210 -0.000000116 14 6 0.000000599 0.000001031 -0.000003087 15 6 0.000000510 -0.000001018 -0.000001801 16 6 0.000000249 -0.000001718 -0.000000558 17 6 -0.000000106 0.000001410 0.000000174 18 6 0.000000314 -0.000000650 -0.000001467 19 6 0.000000272 -0.000001692 -0.000000689 20 6 -0.000000109 0.000001517 0.000000005 21 6 -0.000000622 -0.000002830 0.000003627 22 6 0.000000545 -0.000002485 -0.000001623 23 6 0.000000087 -0.000000051 -0.000000369 24 6 0.000000175 0.000000494 -0.000000994 25 6 -0.000001138 -0.000000486 0.000005226 26 6 0.000000204 -0.000000211 -0.000001024 27 6 -0.000000028 0.000002315 -0.000000555 28 6 0.000000096 0.000000892 -0.000000648 29 6 -0.000000213 0.000003431 -0.000000242 30 6 -0.000000158 0.000002724 -0.000000289 31 6 -0.000000205 0.000003892 0.000000050 32 1 0.000000636 -0.000001805 -0.000002382 33 1 -0.000000247 -0.000001623 0.000001648 34 1 0.000000044 -0.000003149 0.000000779 35 1 0.000000404 0.000002191 -0.000002581 36 1 0.000000598 0.000001335 -0.000003184 37 1 0.000000902 0.000000724 -0.000004422 38 1 -0.000000506 0.000001442 0.000001896 39 1 -0.000000277 0.000002610 0.000000465 40 1 0.000000412 -0.000002906 -0.000001017 41 1 -0.000000240 0.000002773 0.000000235 42 1 -0.000000369 -0.000004185 0.000003054 43 1 0.000000604 -0.000003415 -0.000001661 44 1 -0.000001355 0.000000435 0.000006202 45 1 0.000000403 -0.000001617 -0.000001341 46 1 -0.000000065 0.000002857 -0.000000547 47 1 0.000000143 0.000000349 -0.000000712 48 1 -0.000000334 0.000004854 0.000000075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006202 RMS 0.000001820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000078 RMS 0.000000015 Search for a local minimum. Step number 79 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 79 DE= 2.59D-11 DEPred=-1.46D-11 R=-1.78D+00 Trust test=-1.78D+00 RLast= 4.89D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00095 0.00220 0.00298 0.00388 0.00629 Eigenvalues --- 0.00833 0.00993 0.01270 0.01451 0.01610 Eigenvalues --- 0.01765 0.01873 0.01946 0.02121 0.02124 Eigenvalues --- 0.02180 0.02188 0.02202 0.02229 0.02234 Eigenvalues --- 0.02241 0.02244 0.02256 0.02278 0.02286 Eigenvalues --- 0.02305 0.02316 0.02321 0.02334 0.02504 Eigenvalues --- 0.02543 0.02578 0.03253 0.03354 0.04040 Eigenvalues --- 0.04840 0.05003 0.05202 0.05358 0.05654 Eigenvalues --- 0.05673 0.05748 0.06036 0.06498 0.06611 Eigenvalues --- 0.07640 0.08269 0.08564 0.09441 0.12576 Eigenvalues --- 0.14653 0.15432 0.15582 0.15984 0.15989 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16010 Eigenvalues --- 0.16032 0.16059 0.16095 0.16520 0.17254 Eigenvalues --- 0.18144 0.19868 0.20648 0.21889 0.22177 Eigenvalues --- 0.22640 0.22879 0.23100 0.23973 0.24072 Eigenvalues --- 0.24344 0.24695 0.24759 0.24970 0.25081 Eigenvalues --- 0.25281 0.25866 0.26653 0.27221 0.27987 Eigenvalues --- 0.28798 0.29500 0.29966 0.30711 0.32109 Eigenvalues --- 0.33275 0.33842 0.34284 0.34677 0.34961 Eigenvalues --- 0.35020 0.35071 0.35373 0.35508 0.35881 Eigenvalues --- 0.35935 0.35953 0.35991 0.36032 0.36064 Eigenvalues --- 0.36145 0.36327 0.36472 0.36510 0.36955 Eigenvalues --- 0.37659 0.41618 0.42261 0.42758 0.43022 Eigenvalues --- 0.43558 0.44998 0.45531 0.46467 0.46716 Eigenvalues --- 0.47076 0.47413 0.47965 0.48223 0.48354 Eigenvalues --- 0.48595 0.49695 0.50164 0.51956 0.52709 Eigenvalues --- 0.53602 0.53883 0.56049 0.57504 0.62022 Eigenvalues --- 0.65545 0.66545 1.28727 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-2.41770929D-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: 0.83528 0.16472 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000405 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29424 0.00000 0.00000 0.00000 0.00000 3.29424 R2 3.23197 0.00000 -0.00000 0.00000 0.00000 3.23197 R3 2.55482 -0.00000 0.00000 -0.00000 0.00000 2.55482 R4 2.53272 0.00000 0.00000 -0.00000 0.00000 2.53272 R5 2.65782 0.00000 0.00000 -0.00000 0.00000 2.65782 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55153 0.00000 0.00000 0.00000 0.00000 2.55153 R8 2.73095 0.00000 0.00000 0.00000 0.00000 2.73095 R9 2.53005 -0.00000 -0.00000 -0.00000 -0.00000 2.53005 R10 2.44772 -0.00000 -0.00000 -0.00000 -0.00000 2.44772 R11 2.59991 -0.00000 0.00000 -0.00000 -0.00000 2.59991 R12 2.49500 0.00000 -0.00000 0.00000 0.00000 2.49500 R13 2.49655 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-0.00000 -0.00256 D96 3.13805 0.00000 -0.00000 -0.00000 -0.00000 3.13805 D97 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D98 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D99 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00202 D100 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D101 -3.13963 -0.00000 -0.00000 -0.00000 -0.00000 -3.13963 D102 0.00728 -0.00000 -0.00000 0.00000 -0.00000 0.00728 D103 0.00227 0.00000 -0.00000 0.00000 -0.00000 0.00227 D104 -3.13401 -0.00000 -0.00000 0.00000 -0.00000 -3.13401 D105 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 D106 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D107 -0.00142 0.00000 0.00000 -0.00000 0.00000 -0.00142 D108 -3.14141 -0.00000 0.00000 -0.00000 0.00000 -3.14141 D109 -0.00169 -0.00000 0.00000 -0.00000 0.00000 -0.00169 D110 -3.14041 -0.00000 -0.00000 0.00000 0.00000 -3.14041 D111 3.13466 -0.00000 0.00000 -0.00000 0.00000 3.13466 D112 -0.00406 0.00000 0.00000 -0.00000 0.00000 -0.00406 D113 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 D114 -3.14099 -0.00000 -0.00000 -0.00000 -0.00000 -3.14099 D115 3.13998 0.00000 0.00000 0.00000 0.00000 3.13998 D116 -0.00103 0.00000 -0.00000 0.00000 -0.00000 -0.00103 D117 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13897 0.00000 0.00000 -0.00000 0.00000 3.13898 D120 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D121 0.00059 0.00000 -0.00000 -0.00000 -0.00000 0.00059 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 0.00000 -0.00000 0.00000 0.00000 -3.14159 D124 -0.00142 0.00000 0.00000 -0.00000 -0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000023 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-6.702382D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746893 -1.564129 2.599596 2 9 0 -3.557588 -0.955820 1.729732 3 9 0 -6.923196 -0.957231 -1.512983 4 8 0 -0.782842 0.323488 -1.210052 5 7 0 -2.190906 1.985914 0.815892 6 7 0 1.565312 -1.041174 0.233475 7 7 0 -1.983122 2.729349 -0.291898 8 7 0 -3.806833 3.454473 0.811462 9 7 0 8.667544 0.760203 -1.745540 10 6 0 -1.504056 -0.181385 -0.113205 11 6 0 -0.862953 -1.542766 0.272714 12 6 0 -1.381220 0.814030 1.059962 13 6 0 -2.968625 -0.393987 -0.487100 14 6 0 -0.774572 -2.470491 -0.935690 15 6 0 0.493556 -1.360722 0.886903 16 6 0 -3.929622 -0.773402 0.442841 17 6 0 -3.407217 -0.212892 -1.795948 18 6 0 2.658498 -0.932429 1.061716 19 6 0 -5.260531 -0.969399 0.133596 20 6 0 -4.733929 -0.399038 -2.159551 21 6 0 -3.286717 2.421434 1.449946 22 6 0 2.399189 -1.179552 2.382588 23 6 0 -5.637089 -0.774505 -1.183089 24 6 0 3.955958 -0.572925 0.480366 25 6 0 -2.977232 3.597040 -0.246680 26 6 0 5.120935 -0.527763 1.253871 27 6 0 4.037547 -0.266579 -0.881964 28 6 0 6.333089 -0.184564 0.687825 29 6 0 5.244994 0.077237 -1.459730 30 6 0 6.401470 0.120416 -0.675832 31 6 0 7.651560 0.473540 -1.265735 32 1 0 -1.516165 -1.984544 1.025800 33 1 0 -0.338951 1.115953 1.145654 34 1 0 -1.705547 0.376906 1.999107 35 1 0 -0.101741 -2.047463 -1.677246 36 1 0 -1.756313 -2.606965 -1.386014 37 1 0 -0.393778 -3.444128 -0.632793 38 1 0 -1.027187 1.259519 -1.300499 39 1 0 -2.679517 0.075299 -2.539575 40 1 0 -5.971721 -1.259399 0.891293 41 1 0 -5.066862 -0.257679 -3.176751 42 1 0 -3.654085 1.967709 2.355125 43 1 0 3.073912 -1.158350 3.220851 44 1 0 -3.099294 4.356417 -1.000678 45 1 0 5.085760 -0.766903 2.307112 46 1 0 3.138015 -0.301555 -1.477886 47 1 0 7.227690 -0.153333 1.292461 48 1 0 5.299086 0.312961 -2.512668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433426 0.000000 3 F 8.724213 4.673598 0.000000 4 O 4.518474 4.240069 6.279806 0.000000 5 N 4.941160 3.369974 6.039895 2.975022 0.000000 6 N 2.557699 5.337619 8.666713 3.075694 4.859181 7 N 5.852151 4.488475 6.283809 2.841099 1.350211 8 N 7.008582 4.511766 5.880297 4.799387 2.183554 9 N 9.328421 12.824824 15.686772 9.475613 11.223601 10 C 3.786561 2.865861 5.650521 1.406457 2.456048 11 C 2.829566 3.119049 6.344928 2.384935 3.809210 12 C 3.543301 2.884015 6.361675 2.398260 1.445155 13 C 4.970111 2.361542 4.124113 2.411447 2.822511 14 C 3.954061 4.140518 6.358364 2.807430 4.993354 15 C 1.743236 4.157653 7.805797 2.977076 4.290845 16 C 5.210243 1.351953 3.580576 3.719872 3.282701 17 C 6.197038 3.606241 3.605027 2.741956 3.624344 18 C 2.533447 6.251922 9.921621 4.310578 5.665145 19 C 6.521044 2.334063 2.340048 4.850428 4.315322 20 C 7.351621 4.101257 2.350004 4.127310 4.583473 21 C 5.785881 3.399631 5.780856 4.212643 1.338844 22 C 1.710285 5.996622 10.106026 5.029067 5.791691 23 C 7.462402 3.583536 1.340257 4.976950 4.846856 24 C 3.971363 7.626330 11.066939 5.110509 6.666647 25 C 6.971948 4.997154 6.157559 4.057040 2.084010 26 C 4.692257 8.702095 12.365315 6.453691 7.744251 27 C 4.963194 8.061147 11.000594 4.867439 6.837402 28 C 6.063304 9.975265 13.459928 7.382176 8.796924 29 C 6.277350 9.419413 12.212199 6.038028 8.007129 30 C 6.748360 10.301838 13.394360 7.207008 8.918198 31 C 8.171126 11.690205 14.646902 8.435920 10.173229 32 H 2.788371 2.391903 6.061087 3.296030 4.032849 33 H 3.236641 3.872082 7.397211 2.524756 2.072514 34 H 3.184756 2.297559 6.429507 3.339602 2.055353 35 H 4.386932 4.974140 6.909981 2.510693 5.181552 36 H 4.820647 3.959640 5.425350 3.092922 5.111927 37 H 3.909459 4.667215 7.042208 3.831388 5.900315 38 H 5.131383 4.526916 6.302543 0.971617 2.522103 39 H 6.390548 4.478974 4.486515 2.329508 3.892089 40 H 6.939088 2.573554 2.603296 5.817702 4.983203 41 H 8.298960 5.180626 2.589107 4.749577 5.407960 42 H 5.648208 2.991229 5.848471 4.863948 2.123785 43 H 2.442464 6.800091 11.063082 6.058324 6.586997 44 H 7.925149 5.990412 6.566547 4.655567 3.121599 45 H 4.421185 8.664671 12.603348 6.928195 7.921591 46 H 4.892588 7.453052 10.082615 3.979389 6.236291 47 H 6.760153 10.823928 14.448679 8.405864 9.670235 48 H 7.097970 9.901942 12.328704 6.219869 8.365290 6 7 8 9 10 6 N 0.000000 7 N 5.204251 0.000000 8 N 7.028858 2.251474 0.000000 9 N 7.589674 10.928279 13.015661 0.000000 10 C 3.206313 2.955301 4.401961 10.344687 0.000000 11 C 2.479839 4.452474 5.824867 10.010364 1.553481 12 C 3.578675 2.420384 3.594063 10.433187 1.543458 13 C 4.636233 3.280937 4.147229 11.760793 1.526420 14 C 2.980763 5.377118 6.881304 10.012332 2.539416 15 C 1.295276 4.924651 6.456404 8.845459 2.526165 16 C 5.505436 4.074060 4.245691 12.877481 2.557936 17 C 5.434210 3.598192 4.517504 12.114012 2.540597 18 C 1.375815 6.065107 7.817164 6.845021 4.389917 19 C 6.826951 4.960161 4.705676 14.160295 3.846164 20 C 6.768999 4.565290 4.953380 13.457887 3.829750 21 C 6.083719 2.197316 1.321118 12.484998 3.520794 22 C 2.309369 6.452676 7.902996 7.752184 4.739266 23 C 7.345226 5.140300 5.021188 14.397715 4.310267 24 C 2.448552 6.839158 8.751600 5.378748 5.506123 25 C 6.509860 1.320299 1.352119 12.078702 4.057655 26 C 3.734603 7.966543 9.785652 4.820140 6.773433 27 C 2.820664 6.750719 8.845802 4.820469 5.595321 28 C 4.865380 8.866234 10.773853 3.501932 7.877976 29 C 4.202124 7.787373 9.924697 3.501710 6.886922 30 C 5.056141 8.789500 10.841468 2.586251 7.931266 31 C 6.448597 9.943044 12.020628 1.159574 9.251085 32 H 3.318618 4.916824 5.905591 10.905131 2.132806 33 H 3.018523 2.715309 4.196018 9.465860 2.150647 34 H 3.978307 3.295412 3.911179 11.034959 2.194117 35 H 2.728101 5.317585 7.084679 9.208040 2.809797 36 H 4.013432 5.452043 6.765691 10.960104 2.750839 37 H 3.219105 6.383889 7.831061 10.050978 3.485424 38 H 3.790424 2.022742 4.123668 9.717776 1.926987 39 H 5.191810 3.546970 4.890717 11.395410 2.708296 40 H 7.568832 5.763591 5.187842 15.011321 4.704377 41 H 7.498615 5.172442 5.592279 13.846239 4.699438 42 H 6.387243 3.221637 2.148650 13.042088 3.915850 43 H 3.348734 7.281977 8.627163 7.722345 5.747015 44 H 7.239866 2.096559 2.144287 12.326639 4.891221 45 H 4.094967 8.303476 9.956666 5.620073 7.044604 46 H 2.439096 6.067865 8.220692 5.636901 4.840003 47 H 5.828571 9.780547 11.619308 3.483845 8.844211 48 H 4.828670 7.987572 10.190030 3.483535 7.230806 11 12 13 14 15 11 C 0.000000 12 C 2.538276 0.000000 13 C 2.516121 2.524393 0.000000 14 C 1.526016 3.890852 3.054008 0.000000 15 C 1.500162 2.876505 3.848267 2.482254 0.000000 16 C 3.166278 3.065148 1.390058 3.838593 4.484043 17 C 3.538531 3.649034 1.392207 3.573180 4.871472 18 C 3.660008 4.401073 5.861166 4.259254 2.213813 19 C 4.436981 4.368962 2.443194 4.849792 5.816367 20 C 4.712588 4.803900 2.431752 4.633062 6.126363 21 C 4.793265 2.523243 3.432190 5.994419 5.377006 22 C 3.901931 4.473835 6.137235 4.769722 2.429266 23 C 5.049947 5.066275 2.783863 5.155739 6.497179 24 C 4.919920 5.544822 6.994131 5.289980 3.574091 25 C 5.581895 3.464060 3.998271 6.491639 6.157174 26 C 6.148156 6.641990 8.275860 6.582202 4.716050 27 C 5.193922 5.856776 7.018446 5.293071 4.109247 28 C 7.334852 7.787570 9.377963 7.640688 5.960128 29 C 6.552312 7.127301 8.284419 6.557493 5.490954 30 C 7.512507 8.004021 9.386102 7.633866 6.288033 31 C 8.884213 9.333591 10.683969 8.931738 7.696453 32 H 1.090410 2.802034 2.632181 2.152568 2.108892 33 H 2.846996 1.088497 3.443979 4.169453 2.625631 34 H 2.715795 1.085477 2.893246 4.193736 3.015362 35 H 2.153254 4.161432 3.517023 1.086995 2.720450 36 H 2.163790 4.222168 2.678622 1.088683 3.432373 37 H 2.157602 4.687470 3.994299 1.088448 2.727163 38 H 3.217883 2.428081 2.676730 3.756312 3.736717 39 H 3.718469 3.897174 2.125198 3.561223 4.885827 40 H 5.153877 5.039867 3.415772 5.640476 6.466073 41 H 5.587763 5.716839 3.414000 5.323781 6.974829 42 H 4.944723 2.859080 3.758419 6.230464 5.516979 43 H 4.933375 5.329908 7.130596 5.814583 3.485183 44 H 6.436078 4.443705 4.779872 7.212158 7.011221 45 H 6.334661 6.773224 8.533452 6.910967 4.843341 46 H 4.540149 5.301763 6.187185 4.506285 3.702327 47 H 8.272177 8.666209 10.353240 8.623809 6.853526 48 H 7.012332 7.592183 8.541531 6.864677 6.119757 16 17 18 19 20 16 C 0.000000 17 C 2.366274 0.000000 18 C 6.619035 6.743654 0.000000 19 C 1.380350 2.780327 7.973318 0.000000 20 C 2.749455 1.388173 8.081402 2.420981 0.000000 21 C 3.410948 4.182107 6.837010 4.138413 4.803952 22 C 6.631849 7.218652 1.368581 7.985828 8.492444 23 C 2.357773 2.379777 8.595398 1.383271 1.382083 24 C 7.888217 7.715412 1.466497 9.231529 9.083697 25 C 4.525842 4.135299 7.347751 5.119612 4.765889 26 C 9.090143 9.062556 2.502853 10.451072 10.430071 27 C 8.092450 7.500850 2.474474 9.379743 8.865019 28 C 10.282508 10.052039 3.768516 11.633364 11.429455 29 C 9.408344 8.663600 3.750610 10.677087 10.014764 30 C 10.429851 9.878061 4.258802 11.740747 11.245816 31 C 11.772759 11.092739 5.685459 13.067605 12.448319 32 H 2.762513 3.831069 4.305351 3.980807 4.797322 33 H 4.117830 4.453438 3.631475 5.440120 5.703983 34 H 2.948166 4.200712 4.651662 4.234451 5.202656 35 H 4.557485 3.782316 4.045261 5.572655 4.940354 36 H 3.380818 2.936855 5.318460 4.155765 3.786753 37 H 4.559820 4.568877 4.300742 5.513341 5.517289 38 H 3.949194 2.842183 4.895812 4.994588 4.150750 39 H 3.343331 1.079621 6.517609 3.859906 2.142434 40 H 2.146503 3.859162 8.638093 1.078886 3.402940 41 H 3.828933 2.159408 8.837481 3.391526 1.079593 42 H 3.353571 4.695463 7.066287 4.017768 5.210552 43 H 7.544203 8.250284 2.210310 8.889870 9.512500 44 H 5.393351 4.648209 8.085637 5.858484 5.160365 45 H 9.206120 9.448422 2.733132 10.574068 10.794105 46 H 7.339164 6.553555 2.660360 8.577790 7.902005 47 H 11.206781 11.074432 4.640878 12.568397 12.452192 48 H 9.751116 8.751567 4.615184 10.961418 10.064444 21 22 23 24 25 21 C 0.000000 22 C 6.794590 0.000000 23 C 4.761422 8.801130 0.000000 24 C 7.897001 2.531792 9.738289 0.000000 25 C 2.087192 7.657336 5.202125 8.123198 0.000000 26 C 8.912061 3.017736 11.033347 1.399114 9.211187 27 C 8.142976 3.764974 9.692639 1.398731 8.033571 28 C 9.995635 4.397475 12.129861 2.417564 10.092369 29 C 9.314052 4.943838 10.918870 2.418326 9.025824 30 C 10.182072 5.202124 12.082430 2.792498 10.011551 31 C 11.437444 6.605329 13.347384 4.219174 11.125015 32 H 4.767325 4.221242 4.829638 5.677526 5.908299 33 H 3.238241 3.781105 6.088279 4.662742 3.880067 34 H 2.642304 4.406641 5.187402 5.938131 4.126742 35 H 6.316205 4.846665 5.701289 4.826435 6.494258 36 H 5.972403 5.788615 4.296454 6.344347 6.424827 37 H 6.863797 4.692706 5.909486 5.329459 7.510084 38 H 3.744392 5.590550 5.040063 5.600096 3.221369 39 H 4.667903 7.183008 3.362953 7.319138 4.212916 40 H 4.590193 8.503087 2.156423 9.959866 5.817813 41 H 5.634969 9.354037 2.137044 9.740902 5.273587 42 H 1.077114 6.822620 4.896019 8.239072 3.143602 43 H 7.510563 1.076283 9.768498 2.937854 8.441199 44 H 3.128074 8.504514 5.727131 8.733183 1.077064 45 H 8.999922 2.719124 11.276571 2.156636 9.517232 46 H 7.567302 4.027406 8.792784 2.139492 7.356029 47 H 10.826217 5.055286 13.115515 3.397026 10.980650 48 H 9.688343 5.882221 11.070244 3.398094 9.187890 26 27 28 29 30 26 C 0.000000 27 C 2.409095 0.000000 28 C 1.381126 2.782172 0.000000 29 C 2.782993 1.382010 2.421670 0.000000 30 C 2.404924 2.404244 1.399017 1.397783 0.000000 31 C 3.708784 3.708928 2.447011 2.446681 1.426677 32 H 6.798921 6.118389 8.060084 7.492802 8.367518 33 H 5.702970 5.017605 6.813007 6.248792 7.052813 34 H 6.926375 6.457381 8.164214 7.769388 8.540774 35 H 6.178777 4.575775 7.104294 5.757538 6.927791 36 H 7.654320 6.268994 8.695244 7.498579 8.630898 37 H 6.517419 5.458529 7.590753 6.699223 7.673540 38 H 6.893373 5.306192 7.759669 6.384622 7.541400 39 H 8.694883 6.927013 9.576571 7.997746 9.270378 40 H 11.122670 10.213500 12.353341 11.538137 12.548133 41 H 11.112811 9.389163 12.037407 10.459192 11.743942 42 H 9.189185 8.638981 10.351609 9.865121 10.663648 43 H 2.908085 4.307776 4.241075 5.305480 5.281290 44 H 9.823969 8.504157 10.603839 9.388783 10.407389 45 H 1.080621 3.394007 2.125333 3.863551 3.378814 46 H 3.383140 1.079584 3.861669 2.140834 3.386958 47 H 2.140117 3.862378 1.080218 3.399824 2.152151 48 H 3.863337 2.141622 3.399978 1.080356 2.150882 31 32 33 34 35 31 C 0.000000 32 H 9.764246 0.000000 33 H 8.371126 3.318626 0.000000 34 H 9.910802 2.561179 1.772613 0.000000 35 H 8.163239 3.051395 4.246438 4.686719 0.000000 36 H 9.900104 2.502384 4.719998 4.512772 1.770725 37 H 8.970853 2.478118 4.894918 4.821612 1.768287 38 H 8.714334 4.021780 2.545181 3.482324 3.454637 39 H 10.416930 4.278814 4.487998 4.651798 3.448864 40 H 13.901426 4.516183 6.118423 4.701594 6.455626 41 H 12.881961 5.766363 6.551579 6.204082 5.486736 42 H 11.964981 4.685948 3.630210 2.540512 6.708261 43 H 6.614180 5.154575 4.596360 5.166517 5.904798 44 H 11.433628 6.842565 4.767268 5.174722 7.103010 45 H 4.570259 6.834458 5.858465 6.893839 6.665216 46 H 4.584525 5.546377 4.580566 6.000824 3.685643 47 H 2.667771 8.937530 7.673766 8.976816 8.131878 48 H 2.667351 8.015419 6.768721 8.332172 5.953022 36 37 38 39 40 36 H 0.000000 37 H 1.767678 0.000000 38 H 3.935561 4.792842 0.000000 39 H 3.062279 4.609424 2.380731 0.000000 40 H 4.977120 6.181370 5.966349 4.938713 0.000000 41 H 4.436848 6.201846 4.705442 2.493247 4.286163 42 H 6.206875 6.988937 4.556942 5.337517 4.234202 43 H 6.830282 5.665706 6.565646 8.234461 9.341334 44 H 7.102167 8.264603 3.738221 4.568631 6.585422 45 H 7.989929 6.770222 7.381691 9.192345 11.158628 46 H 5.410897 4.802449 4.451666 5.925613 9.461384 47 H 9.690555 8.521896 8.767131 10.624948 13.251746 48 H 7.718418 7.075193 6.510534 7.982188 11.878147 41 42 43 44 45 41 H 0.000000 42 H 6.127800 0.000000 43 H 10.392916 7.469114 0.000000 44 H 5.467768 4.156336 9.292062 0.000000 45 H 11.550229 9.157800 2.244033 10.207105 0.000000 46 H 8.379026 8.122448 4.776645 7.799260 4.282110 47 H 13.082077 11.137374 4.688563 11.499692 2.448234 48 H 10.402861 10.324383 6.323717 9.442904 4.943874 46 47 48 46 H 0.000000 47 H 4.941885 0.000000 48 H 2.473587 4.291381 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900901 0.0620265 0.0603177 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3735057318 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3336898445 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125083.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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1141. Iteration 1 A*A^-1 deviation from orthogonality is 3.35D-15 for 1329 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1141. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 3313 2777. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55927188 A.U. after 2 cycles NFock= 2 Conv=0.73D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000497 -0.000003309 -0.000001979 2 9 0.000000387 -0.000003311 -0.000000876 3 9 0.000000080 0.000000026 -0.000000536 4 8 -0.000000213 0.000001355 0.000000643 5 7 -0.000000618 -0.000001845 0.000003213 6 7 0.000000179 0.000000091 -0.000001149 7 7 -0.000000699 -0.000000202 0.000003792 8 7 -0.000000773 -0.000002291 0.000005082 9 7 -0.000000467 0.000004801 0.000000400 10 6 -0.000000010 -0.000000346 0.000000030 11 6 0.000000459 -0.000000598 -0.000001761 12 6 -0.000000114 -0.000001872 0.000001307 13 6 -0.000000016 -0.000000209 -0.000000089 14 6 0.000000605 0.000001037 -0.000003080 15 6 0.000000635 -0.000000979 -0.000001934 16 6 0.000000262 -0.000001711 -0.000000576 17 6 -0.000000054 0.000001399 0.000000221 18 6 0.000000259 -0.000000622 -0.000001715 19 6 0.000000325 -0.000001676 -0.000000650 20 6 -0.000000114 0.000001517 -0.000000035 21 6 -0.000000642 -0.000002708 0.000003546 22 6 0.000000606 -0.000002488 -0.000001586 23 6 0.000000058 -0.000000063 -0.000000347 24 6 0.000000181 0.000000493 -0.000001015 25 6 -0.000001356 -0.000000404 0.000005284 26 6 0.000000150 -0.000000244 -0.000001034 27 6 -0.000000035 0.000002321 -0.000000505 28 6 0.000000114 0.000000858 -0.000000558 29 6 -0.000000332 0.000003440 -0.000000262 30 6 -0.000000233 0.000002713 -0.000000286 31 6 -0.000000019 0.000003931 -0.000000027 32 1 0.000000642 -0.000001797 -0.000002398 33 1 -0.000000253 -0.000001615 0.000001649 34 1 0.000000043 -0.000003134 0.000000764 35 1 0.000000399 0.000002182 -0.000002577 36 1 0.000000604 0.000001332 -0.000003185 37 1 0.000000898 0.000000727 -0.000004428 38 1 -0.000000511 0.000001444 0.000001888 39 1 -0.000000276 0.000002604 0.000000453 40 1 0.000000405 -0.000002898 -0.000001022 41 1 -0.000000246 0.000002770 0.000000219 42 1 -0.000000342 -0.000004176 0.000003033 43 1 0.000000645 -0.000003416 -0.000001607 44 1 -0.000001336 0.000000414 0.000006200 45 1 0.000000415 -0.000001635 -0.000001334 46 1 -0.000000041 0.000002874 -0.000000529 47 1 0.000000170 0.000000338 -0.000000713 48 1 -0.000000320 0.000004881 0.000000071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006200 RMS 0.000001822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000214 RMS 0.000000048 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 Trust test= 0.00D+00 RLast= 9.61D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00087 0.00251 0.00358 0.00383 0.00635 Eigenvalues --- 0.00827 0.00993 0.01250 0.01453 0.01611 Eigenvalues --- 0.01759 0.01874 0.01954 0.02122 0.02125 Eigenvalues --- 0.02180 0.02188 0.02199 0.02229 0.02234 Eigenvalues --- 0.02242 0.02244 0.02256 0.02279 0.02286 Eigenvalues --- 0.02305 0.02316 0.02321 0.02335 0.02502 Eigenvalues --- 0.02541 0.02581 0.03255 0.03348 0.04012 Eigenvalues --- 0.04812 0.04994 0.05209 0.05363 0.05648 Eigenvalues --- 0.05671 0.05748 0.06041 0.06497 0.06584 Eigenvalues --- 0.07636 0.08278 0.08612 0.09414 0.12557 Eigenvalues --- 0.14498 0.15425 0.15584 0.15987 0.15992 Eigenvalues --- 0.15999 0.16002 0.16003 0.16012 0.16014 Eigenvalues --- 0.16033 0.16062 0.16093 0.16536 0.17265 Eigenvalues --- 0.18047 0.19934 0.20427 0.21872 0.22182 Eigenvalues --- 0.22486 0.22854 0.23108 0.23909 0.24075 Eigenvalues --- 0.24383 0.24700 0.24759 0.24968 0.25084 Eigenvalues --- 0.25299 0.25884 0.26711 0.27007 0.27851 Eigenvalues --- 0.28724 0.29497 0.29853 0.30523 0.31887 Eigenvalues --- 0.33322 0.33809 0.34269 0.34672 0.34964 Eigenvalues --- 0.35018 0.35074 0.35370 0.35500 0.35868 Eigenvalues --- 0.35934 0.35952 0.35984 0.36029 0.36073 Eigenvalues --- 0.36149 0.36321 0.36477 0.36517 0.36965 Eigenvalues --- 0.37686 0.41632 0.42273 0.42731 0.43012 Eigenvalues --- 0.43556 0.44913 0.45457 0.46467 0.46736 Eigenvalues --- 0.47087 0.47407 0.47970 0.48252 0.48358 Eigenvalues --- 0.48598 0.49867 0.50097 0.51847 0.52615 Eigenvalues --- 0.53612 0.53897 0.56055 0.57483 0.61702 Eigenvalues --- 0.65508 0.66542 1.28695 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-3.28166029D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.66267509D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007509 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29424 0.00000 0.00000 -0.00000 -0.00000 3.29424 R2 3.23197 0.00000 0.00000 0.00000 0.00000 3.23197 R3 2.55482 -0.00000 0.00000 0.00000 0.00000 2.55482 R4 2.53272 0.00000 0.00000 -0.00000 -0.00000 2.53272 R5 2.65782 0.00000 0.00000 -0.00000 -0.00000 2.65782 R6 1.83609 0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55153 0.00000 0.00000 0.00000 0.00000 2.55153 R8 2.73095 0.00000 0.00000 -0.00000 -0.00000 2.73095 R9 2.53005 -0.00000 0.00000 0.00000 0.00000 2.53005 R10 2.44772 -0.00000 0.00000 -0.00000 -0.00000 2.44772 R11 2.59991 -0.00000 0.00000 -0.00000 -0.00000 2.59991 R12 2.49500 0.00000 0.00000 0.00000 0.00000 2.49500 R13 2.49655 -0.00000 0.00000 -0.00000 -0.00000 2.49655 R14 2.55513 -0.00000 0.00000 -0.00000 -0.00000 2.55513 R15 2.19128 -0.00000 0.00000 -0.00000 -0.00000 2.19128 R16 2.93565 -0.00000 0.00000 -0.00000 -0.00000 2.93565 R17 2.91671 -0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88452 -0.00000 0.00000 -0.00000 -0.00000 2.88452 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83490 -0.00000 0.00000 -0.00000 -0.00000 2.83490 R21 2.06058 -0.00000 0.00000 -0.00000 -0.00000 2.06058 R22 2.05696 -0.00000 0.00000 -0.00000 -0.00000 2.05696 R23 2.05125 -0.00000 0.00000 0.00000 0.00000 2.05125 R24 2.62683 -0.00000 0.00000 -0.00000 -0.00000 2.62683 R25 2.63089 -0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 -0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05731 -0.00000 0.00000 0.00000 0.00000 2.05731 R28 2.05687 -0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 -0.00000 0.00000 -0.00000 -0.00000 2.60848 R30 2.62327 0.00000 0.00000 0.00000 0.00000 2.62327 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58624 0.00000 0.00000 0.00000 0.00000 2.58624 R33 2.77128 -0.00000 0.00000 -0.00000 -0.00000 2.77128 R34 2.61400 0.00000 0.00000 -0.00000 -0.00000 2.61400 R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64394 0.00000 0.00000 -0.00000 -0.00000 2.64394 R41 2.64322 -0.00000 0.00000 -0.00000 -0.00000 2.64322 R42 2.03536 -0.00000 0.00000 -0.00000 -0.00000 2.03536 R43 2.60995 0.00000 0.00000 0.00000 0.00000 2.60995 R44 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R45 2.61162 -0.00000 0.00000 -0.00000 -0.00000 2.61162 R46 2.04012 -0.00000 0.00000 0.00000 0.00000 2.04012 R47 2.64376 0.00000 0.00000 0.00000 0.00000 2.64376 R48 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64143 0.00000 0.00000 0.00000 0.00000 2.64143 R50 2.04158 0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69603 0.00000 0.00000 0.00000 0.00000 2.69603 A1 1.56030 -0.00000 0.00000 -0.00000 -0.00000 1.56030 A2 1.86446 0.00000 0.00000 0.00000 0.00000 1.86446 A3 2.09305 -0.00000 0.00000 -0.00000 -0.00000 2.09305 A4 1.91283 -0.00000 0.00000 -0.00000 -0.00000 1.91283 A5 2.26839 0.00000 0.00000 0.00000 0.00000 2.26839 A6 1.95332 0.00000 0.00000 -0.00000 -0.00000 1.95332 A7 1.79044 -0.00000 0.00000 0.00000 0.00000 1.79044 A8 1.79170 0.00000 0.00000 0.00000 0.00000 1.79170 A9 1.87202 -0.00000 0.00000 0.00000 0.00000 1.87202 A10 1.89700 -0.00000 0.00000 -0.00000 -0.00000 1.89700 A11 1.92941 0.00000 0.00000 -0.00000 -0.00000 1.92941 A12 1.92145 0.00000 0.00000 -0.00000 -0.00000 1.92145 A13 1.91215 0.00000 0.00000 -0.00000 -0.00000 1.91214 A14 1.93090 -0.00000 0.00000 0.00000 0.00000 1.93090 A15 1.93901 -0.00000 0.00000 0.00000 0.00000 1.93901 A16 1.94823 0.00000 0.00000 -0.00000 -0.00000 1.94823 A17 1.85396 0.00000 0.00000 -0.00000 -0.00000 1.85396 A18 1.92368 0.00000 0.00000 -0.00000 -0.00000 1.92368 A19 1.91271 0.00000 0.00000 0.00000 0.00000 1.91271 A20 1.88398 -0.00000 0.00000 0.00000 0.00000 1.88398 A21 1.92838 0.00000 0.00000 0.00000 0.00000 1.92838 A22 1.90165 -0.00000 0.00000 -0.00000 -0.00000 1.90165 A23 1.88102 -0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89118 -0.00000 0.00000 -0.00000 -0.00000 1.89118 A25 1.95426 0.00000 0.00000 0.00000 0.00000 1.95426 A26 1.90677 0.00000 0.00000 0.00000 0.00000 1.90677 A27 2.13823 -0.00000 0.00000 -0.00000 -0.00000 2.13823 A28 2.11114 -0.00000 0.00000 0.00000 0.00000 2.11114 A29 2.03381 0.00000 0.00000 -0.00000 -0.00000 2.03381 A30 1.91715 0.00000 0.00000 -0.00000 -0.00000 1.91715 A31 1.93000 0.00000 0.00000 0.00000 0.00000 1.93000 A32 1.92166 0.00000 0.00000 -0.00000 -0.00000 1.92166 A33 1.90157 -0.00000 0.00000 0.00000 0.00000 1.90157 A34 1.89802 -0.00000 0.00000 0.00000 0.00000 1.89802 A35 1.89490 -0.00000 0.00000 -0.00000 -0.00000 1.89490 A36 1.98687 0.00000 0.00000 0.00000 0.00000 1.98687 A37 2.11705 -0.00000 0.00000 0.00000 0.00000 2.11705 A38 2.17925 0.00000 0.00000 -0.00000 -0.00000 2.17925 A39 2.07531 -0.00000 0.00000 -0.00000 -0.00000 2.07531 A40 2.04814 -0.00000 0.00000 0.00000 0.00000 2.04814 A41 2.15970 0.00000 0.00000 0.00000 0.00000 2.15970 A42 2.12927 -0.00000 0.00000 -0.00000 -0.00000 2.12927 A43 2.06000 0.00000 0.00000 0.00000 0.00000 2.06000 A44 2.09390 -0.00000 0.00000 0.00000 0.00000 2.09390 A45 2.00005 -0.00000 0.00000 0.00000 0.00000 2.00005 A46 2.07569 0.00000 0.00000 -0.00000 -0.00000 2.07569 A47 2.20744 -0.00000 0.00000 0.00000 0.00000 2.20744 A48 2.04397 0.00000 0.00000 -0.00000 -0.00000 2.04397 A49 2.11345 0.00000 0.00000 0.00000 0.00000 2.11345 A50 2.12576 -0.00000 0.00000 -0.00000 -0.00000 2.12576 A51 2.06680 -0.00000 0.00000 0.00000 0.00000 2.06680 A52 2.12230 0.00000 0.00000 -0.00000 -0.00000 2.12230 A53 2.09408 0.00000 0.00000 0.00000 0.00000 2.09408 A54 1.92593 0.00000 0.00000 0.00000 0.00000 1.92593 A55 2.14137 -0.00000 0.00000 -0.00000 -0.00000 2.14137 A56 2.21587 -0.00000 0.00000 0.00000 0.00000 2.21587 A57 1.92422 -0.00000 0.00000 -0.00000 -0.00000 1.92422 A58 2.10744 0.00000 0.00000 0.00000 0.00000 2.10744 A59 2.25153 0.00000 0.00000 -0.00000 -0.00000 2.25153 A60 2.06725 0.00000 0.00000 0.00000 0.00000 2.06725 A61 2.08313 0.00000 0.00000 0.00000 0.00000 2.08313 A62 2.13281 -0.00000 0.00000 -0.00000 -0.00000 2.13281 A63 2.12401 -0.00000 0.00000 0.00000 0.00000 2.12401 A64 2.08449 0.00000 0.00000 -0.00000 -0.00000 2.08449 A65 2.07468 0.00000 0.00000 0.00000 0.00000 2.07468 A66 2.00367 -0.00000 0.00000 -0.00000 -0.00000 2.00367 A67 2.12316 -0.00000 0.00000 -0.00000 -0.00000 2.12316 A68 2.15634 0.00000 0.00000 0.00000 0.00000 2.15634 A69 2.10856 0.00000 0.00000 -0.00000 -0.00000 2.10856 A70 2.09971 0.00000 0.00000 -0.00000 -0.00000 2.09971 A71 2.07490 -0.00000 0.00000 0.00000 0.00000 2.07490 A72 2.10904 0.00000 0.00000 -0.00000 -0.00000 2.10904 A73 2.07365 -0.00000 0.00000 -0.00000 -0.00000 2.07365 A74 2.10049 -0.00000 0.00000 0.00000 0.00000 2.10049 A75 2.09042 -0.00000 0.00000 -0.00000 -0.00000 2.09042 A76 2.09975 0.00000 0.00000 0.00000 0.00000 2.09975 A77 2.09302 0.00000 0.00000 -0.00000 -0.00000 2.09302 A78 2.08988 -0.00000 0.00000 -0.00000 -0.00000 2.08988 A79 2.10073 0.00000 0.00000 0.00000 0.00000 2.10073 A80 2.09257 -0.00000 0.00000 -0.00000 -0.00000 2.09257 A81 2.09378 -0.00000 0.00000 0.00000 0.00000 2.09378 A82 2.09418 -0.00000 0.00000 -0.00000 -0.00000 2.09418 A83 2.09522 0.00000 0.00000 -0.00000 -0.00000 2.09522 A84 3.14185 0.00000 0.00000 0.00000 0.00000 3.14185 A85 3.14202 -0.00000 0.00000 -0.00000 -0.00000 3.14202 D1 0.00567 -0.00000 0.00000 -0.00000 -0.00000 0.00567 D2 -3.13056 -0.00000 0.00000 -0.00000 -0.00000 -3.13056 D3 -0.00498 0.00000 0.00000 0.00000 0.00000 -0.00498 D4 3.13799 -0.00000 0.00000 -0.00001 -0.00001 3.13798 D5 -2.88983 -0.00000 0.00000 0.00000 0.00000 -2.88983 D6 -0.81287 0.00000 0.00000 0.00000 0.00000 -0.81287 D7 1.30954 -0.00000 0.00000 0.00000 0.00000 1.30954 D8 3.02678 0.00000 0.00000 -0.00000 -0.00000 3.02677 D9 0.01445 -0.00000 0.00000 0.00000 0.00000 0.01445 D10 -1.01135 0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00227 D104 -3.13401 0.00000 0.00000 0.00001 0.00001 -3.13400 D105 3.14046 -0.00000 0.00000 -0.00001 -0.00001 3.14046 D106 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D107 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 D108 -3.14141 0.00000 0.00000 -0.00000 -0.00000 -3.14141 D109 -0.00169 0.00000 0.00000 -0.00000 -0.00000 -0.00169 D110 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D111 3.13466 0.00000 0.00000 -0.00001 -0.00001 3.13466 D112 -0.00406 0.00000 0.00000 -0.00001 -0.00001 -0.00406 D113 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 D114 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14099 D115 3.13998 -0.00000 0.00000 -0.00000 -0.00000 3.13998 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13898 -0.00000 0.00000 -0.00000 -0.00000 3.13897 D120 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D121 0.00059 -0.00000 0.00000 0.00000 0.00000 0.00059 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D124 -0.00142 0.00000 0.00000 -0.00000 -0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000506 0.000006 NO RMS Displacement 0.000075 0.000004 NO Predicted change in Energy=-2.739015D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746893 -1.564169 2.599607 2 9 0 -3.557584 -0.955770 1.729750 3 9 0 -6.923203 -0.957220 -1.512954 4 8 0 -0.782835 0.323444 -1.210071 5 7 0 -2.190872 1.985920 0.815853 6 7 0 1.565302 -1.041185 0.233488 7 7 0 -1.983084 2.729334 -0.291951 8 7 0 -3.806788 3.454491 0.811401 9 7 0 8.667503 0.760304 -1.745527 10 6 0 -1.504050 -0.181403 -0.113211 11 6 0 -0.862961 -1.542783 0.272729 12 6 0 -1.381197 0.814032 1.059938 13 6 0 -2.968622 -0.393996 -0.487097 14 6 0 -0.774586 -2.470528 -0.935660 15 6 0 0.493550 -1.360743 0.886917 16 6 0 -3.929620 -0.773378 0.442856 17 6 0 -3.407216 -0.212927 -1.795948 18 6 0 2.658491 -0.932449 1.061727 19 6 0 -5.260533 -0.969367 0.133620 20 6 0 -4.733932 -0.399068 -2.159543 21 6 0 -3.286679 2.421458 1.449901 22 6 0 2.399189 -1.179589 2.382596 23 6 0 -5.637093 -0.774500 -1.183068 24 6 0 3.955946 -0.572927 0.480377 25 6 0 -2.977189 3.597034 -0.246745 26 6 0 5.120946 -0.527878 1.253853 27 6 0 4.037503 -0.266446 -0.881925 28 6 0 6.333093 -0.184653 0.687808 29 6 0 5.244943 0.077398 -1.459690 30 6 0 6.401443 0.120465 -0.675820 31 6 0 7.651525 0.473617 -1.265722 32 1 0 -1.516178 -1.984544 1.025822 33 1 0 -0.338923 1.115945 1.145617 34 1 0 -1.705522 0.376928 1.999093 35 1 0 -0.101747 -2.047519 -1.677219 36 1 0 -1.756327 -2.606998 -1.385986 37 1 0 -0.393804 -3.444165 -0.632747 38 1 0 -1.027170 1.259476 -1.300532 39 1 0 -2.679515 0.075238 -2.539584 40 1 0 -5.971724 -1.259341 0.891326 41 1 0 -5.066865 -0.257729 -3.176745 42 1 0 -3.654048 1.967750 2.355088 43 1 0 3.073914 -1.158388 3.220858 44 1 0 -3.099246 4.356399 -1.000755 45 1 0 5.085794 -0.767134 2.307068 46 1 0 3.137953 -0.301336 -1.477824 47 1 0 7.227713 -0.153511 1.292420 48 1 0 5.299012 0.313229 -2.512605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433433 0.000000 3 F 8.724215 4.673598 0.000000 4 O 4.518495 4.240067 6.279805 0.000000 5 N 4.941192 3.369963 6.039898 2.975022 0.000000 6 N 2.557699 5.337608 8.666708 3.075683 4.859151 7 N 5.852184 4.488465 6.283813 2.841100 1.350211 8 N 7.008613 4.511748 5.880295 4.799385 2.183554 9 N 9.328420 12.824789 15.686748 9.475571 11.223506 10 C 3.786578 2.865860 5.650521 1.406457 2.456048 11 C 2.829567 3.119053 6.344926 2.384936 3.809209 12 C 3.543330 2.884009 6.361677 2.398260 1.445155 13 C 4.970121 2.361542 4.124113 2.411447 2.822512 14 C 3.954049 4.140530 6.358369 2.807428 4.993355 15 C 1.743236 4.157650 7.805795 2.977080 4.290842 16 C 5.210250 1.351953 3.580576 3.719871 3.282697 17 C 6.197046 3.606241 3.605027 2.741955 3.624351 18 C 2.533447 6.251911 9.921616 4.310576 5.665126 19 C 6.521047 2.334063 2.340048 4.850427 4.315320 20 C 7.351626 4.101257 2.350004 4.127309 4.583481 21 C 5.785910 3.399614 5.780855 4.212641 1.338844 22 C 1.710285 5.996620 10.106025 5.029080 5.791700 23 C 7.462405 3.583536 1.340257 4.976950 4.846860 24 C 3.971362 7.626312 11.066929 5.110493 6.666604 25 C 6.971981 4.997141 6.157560 4.057040 2.084010 26 C 4.692259 8.702095 12.365317 6.453705 7.744269 27 C 4.963191 8.061102 11.000565 4.867372 6.837270 28 C 6.063305 9.975257 13.459925 7.382177 8.796918 29 C 6.277347 9.419366 12.212168 6.037960 8.006990 30 C 6.748359 10.301809 13.394341 7.206974 8.918121 31 C 8.171125 11.690173 14.646881 8.435881 10.173141 32 H 2.788370 2.391909 6.061080 3.296030 4.032850 33 H 3.236680 3.872079 7.397212 2.524753 2.072514 34 H 3.184779 2.297557 6.429512 3.339603 2.055353 35 H 4.386919 4.974150 6.909992 2.510692 5.181552 36 H 4.820638 3.959658 5.425357 3.092915 5.111929 37 H 3.909436 4.667227 7.042209 3.831387 5.900315 38 H 5.131409 4.526911 6.302545 0.971617 2.522104 39 H 6.390557 4.478973 4.486516 2.329508 3.892100 40 H 6.939090 2.573555 2.603296 5.817701 4.983198 41 H 8.298964 5.180626 2.589107 4.749577 5.407970 42 H 5.648232 2.991208 5.848467 4.863945 2.123784 43 H 2.442465 6.800090 11.063082 6.058339 6.587009 44 H 7.925183 5.990399 6.566547 4.655566 3.121599 45 H 4.421188 8.664691 12.603361 6.928235 7.921672 46 H 4.892582 7.452988 10.082573 3.979275 6.236094 47 H 6.760156 10.823932 14.448684 8.405881 9.670264 48 H 7.097966 9.901881 12.328661 6.219773 8.365100 6 7 8 9 10 6 N 0.000000 7 N 5.204224 0.000000 8 N 7.028829 2.251474 0.000000 9 N 7.589672 10.928173 13.015547 0.000000 10 C 3.206298 2.955302 4.401958 10.344649 0.000000 11 C 2.479838 4.452475 5.824864 10.010359 1.553481 12 C 3.578645 2.420384 3.594063 10.433115 1.543458 13 C 4.636223 3.280939 4.147225 11.760759 1.526420 14 C 2.980773 5.377118 6.881303 10.012352 2.539416 15 C 1.295276 4.924650 6.456399 8.845457 2.526164 16 C 5.505427 4.074057 4.245679 12.877449 2.557936 17 C 5.434202 3.598202 4.517509 12.113981 2.540597 18 C 1.375815 6.065091 7.817144 6.845020 4.389909 19 C 6.826943 4.960159 4.705665 14.160266 3.846164 20 C 6.768992 4.565299 4.953384 13.457860 3.829750 21 C 6.083689 2.197316 1.321118 12.484897 3.520791 22 C 2.309370 6.452690 7.903006 7.752183 4.739273 23 C 7.345219 5.140304 5.021185 14.397689 4.310267 24 C 2.448550 6.839116 8.751555 5.378747 5.506105 25 C 6.509832 1.320299 1.352119 12.078585 4.057654 26 C 3.734600 7.966567 9.785677 4.820141 6.773440 27 C 2.820664 6.750573 8.845656 4.820469 5.595263 28 C 4.865376 8.866231 10.773850 3.501932 7.877973 29 C 4.202123 7.787218 9.924538 3.501711 6.886864 30 C 5.056138 8.789417 10.841381 2.586251 7.931234 31 C 6.448595 9.942947 12.020524 1.159574 9.251049 32 H 3.318619 4.916825 5.905588 10.905132 2.132806 33 H 3.018487 2.715307 4.196020 9.465775 2.150646 34 H 3.978277 3.295412 3.911180 11.034890 2.194118 35 H 2.728106 5.317586 7.084679 9.208055 2.809798 36 H 4.013438 5.452043 6.765689 10.960119 2.750838 37 H 3.219126 6.383890 7.831059 10.051026 3.485424 38 H 3.790405 2.022744 4.123667 9.717709 1.926987 39 H 5.191802 3.546985 4.890726 11.395379 2.708296 40 H 7.568825 5.763586 5.187827 15.011293 4.704376 41 H 7.498608 5.172455 5.592288 13.846214 4.699437 42 H 6.387213 3.221637 2.148650 13.041993 3.915846 43 H 3.348734 7.281994 8.627178 7.722344 5.747023 44 H 7.239840 2.096559 2.144287 12.326515 4.891220 45 H 4.094961 8.303568 9.956764 5.620074 7.044635 46 H 2.439098 6.067642 8.220476 5.636902 4.839912 47 H 5.828567 9.780583 11.619349 3.483845 8.844222 48 H 4.828671 7.987353 10.189806 3.483534 7.230727 11 12 13 14 15 11 C 0.000000 12 C 2.538276 0.000000 13 C 2.516120 2.524395 0.000000 14 C 1.526016 3.890851 3.054012 0.000000 15 C 1.500162 2.876501 3.848266 2.482253 0.000000 16 C 3.166280 3.065147 1.390058 3.838602 4.484041 17 C 3.538527 3.649038 1.392207 3.573177 4.871470 18 C 3.660007 4.401054 5.861160 4.259256 2.213813 19 C 4.436981 4.368962 2.443194 4.849801 5.816365 20 C 4.712584 4.803904 2.431752 4.633061 6.126361 21 C 4.793262 2.523243 3.432186 5.994418 5.377000 22 C 3.901931 4.473842 6.137238 4.769717 2.429266 23 C 5.049945 5.066277 2.783864 5.155744 6.497176 24 C 4.919918 5.544785 6.994117 5.289989 3.574090 25 C 5.581894 3.464060 3.998270 6.491639 6.157172 26 C 6.148152 6.642002 8.275865 6.582185 4.716047 27 C 5.193920 5.856669 7.018401 5.293115 4.109245 28 C 7.334848 7.787562 9.377960 7.640679 5.960126 29 C 6.552309 7.127193 8.284371 6.557535 5.490952 30 C 7.512503 8.003959 9.386075 7.633882 6.288030 31 C 8.884209 9.333523 10.683939 8.931757 7.696451 32 H 1.090410 2.802036 2.632178 2.152568 2.108892 33 H 2.846996 1.088497 3.443979 4.169449 2.625628 34 H 2.715794 1.085477 2.893249 4.193737 3.015353 35 H 2.153254 4.161429 3.517030 1.086995 2.720448 36 H 2.163791 4.222169 2.678626 1.088684 3.432373 37 H 2.157602 4.687469 3.994300 1.088449 2.727164 38 H 3.217884 2.428081 2.676730 3.756310 3.736720 39 H 3.718463 3.897180 2.125198 3.561215 4.885826 40 H 5.153879 5.039866 3.415772 5.640488 6.466071 41 H 5.587759 5.716844 3.414000 5.323776 6.974826 42 H 4.944718 2.859079 3.758413 6.230461 5.516970 43 H 4.933376 5.329918 7.130601 5.814577 3.485183 44 H 6.436077 4.443705 4.779871 7.212158 7.011220 45 H 6.334654 6.773285 8.533476 6.910926 4.843336 46 H 4.540147 5.301603 6.187115 4.506362 3.702325 47 H 8.272173 8.666228 10.353249 8.623787 6.853524 48 H 7.012330 7.592039 8.541465 6.864740 6.119755 16 17 18 19 20 16 C 0.000000 17 C 2.366274 0.000000 18 C 6.619027 6.743650 0.000000 19 C 1.380350 2.780327 7.973311 0.000000 20 C 2.749455 1.388173 8.081398 2.420981 0.000000 21 C 3.410937 4.182111 6.836989 4.138404 4.803955 22 C 6.631849 7.218656 1.368581 7.985827 8.492446 23 C 2.357773 2.379777 8.595393 1.383271 1.382083 24 C 7.888203 7.715400 1.466496 9.231516 9.083687 25 C 4.525834 4.135306 7.347734 5.119605 4.765897 26 C 9.090145 9.062562 2.502853 10.451074 10.430075 27 C 8.092409 7.500809 2.474473 9.379707 8.864985 28 C 10.282504 10.052037 3.768516 11.633360 11.429454 29 C 9.408300 8.663556 3.750609 10.677050 10.014727 30 C 10.429825 9.878037 4.258800 11.740724 11.245795 31 C 11.772730 11.092711 5.685458 13.067579 12.448295 32 H 2.762512 3.831061 4.305352 3.980804 4.797314 33 H 4.117829 4.453439 3.631453 5.440120 5.703984 34 H 2.948168 4.200718 4.651638 4.234455 5.202662 35 H 4.557496 3.782320 4.045259 5.572668 4.940360 36 H 3.380832 2.936848 5.318461 4.155779 3.786750 37 H 4.559826 4.568871 4.300752 5.513347 5.517284 38 H 3.949192 2.842187 4.895805 4.994587 4.150753 39 H 3.343331 1.079621 6.517606 3.859906 2.142434 40 H 2.146503 3.859162 8.638086 1.078886 3.402940 41 H 3.828933 2.159408 8.837478 3.391526 1.079593 42 H 3.353559 4.695463 7.066264 4.017757 5.210553 43 H 7.544204 8.250289 2.210310 8.889869 9.512503 44 H 5.393343 4.648217 8.085622 5.858478 5.160373 45 H 9.206140 9.448444 2.733130 10.574084 10.794123 46 H 7.339103 6.553492 2.660358 8.577738 7.901953 47 H 11.206787 11.074441 4.640878 12.568402 12.452200 48 H 9.751057 8.751505 4.615183 10.961367 10.064392 21 22 23 24 25 21 C 0.000000 22 C 6.794598 0.000000 23 C 4.761420 8.801130 0.000000 24 C 7.896958 2.531792 9.738279 0.000000 25 C 2.087192 7.657349 5.202125 8.123154 0.000000 26 C 8.912081 3.017740 11.033350 1.399114 9.211215 27 C 8.142843 3.764971 9.692606 1.398731 8.033420 28 C 9.995630 4.397478 12.129858 2.417563 10.092368 29 C 9.313910 4.943835 10.918835 2.418325 9.025659 30 C 10.181992 5.202123 12.082409 2.792497 10.011461 31 C 11.437352 6.605328 13.347360 4.219173 11.124909 32 H 4.767323 4.221242 4.829631 5.677527 5.908298 33 H 3.238243 3.781118 6.088280 4.662696 3.880066 34 H 2.642305 4.406639 5.187408 5.938092 4.126743 35 H 6.316204 4.846657 5.701300 4.826439 6.494259 36 H 5.972403 5.788611 4.296460 6.344353 6.424826 37 H 6.863795 4.692697 5.909487 5.329482 7.510083 38 H 3.744391 5.590564 5.040065 5.600070 3.221369 39 H 4.667911 7.183014 3.362954 7.319128 4.212929 40 H 4.590181 8.503084 2.156423 9.959854 5.817803 41 H 5.634976 9.354040 2.137044 9.740893 5.273599 42 H 1.077114 6.822622 4.896014 8.239029 3.143602 43 H 7.510575 1.076283 9.768499 2.937853 8.441217 44 H 3.128074 8.504529 5.727132 8.733141 1.077063 45 H 9.000009 2.719131 11.276587 2.156635 9.517332 46 H 7.567105 4.027399 8.792736 2.139491 7.355801 47 H 10.826251 5.055291 13.115521 3.397025 10.980693 48 H 9.688147 5.882217 11.070195 3.398094 9.187655 26 27 28 29 30 26 C 0.000000 27 C 2.409096 0.000000 28 C 1.381127 2.782172 0.000000 29 C 2.782993 1.382010 2.421670 0.000000 30 C 2.404923 2.404244 1.399017 1.397784 0.000000 31 C 3.708785 3.708929 2.447011 2.446682 1.426677 32 H 6.798918 6.118393 8.060081 7.492805 8.367518 33 H 5.702986 5.017473 6.812999 6.248661 7.052740 34 H 6.926379 6.457285 8.164200 7.769290 8.540714 35 H 6.178755 4.575817 7.104279 5.757576 6.927801 36 H 7.654304 6.269029 8.695233 7.498613 8.630909 37 H 6.517397 5.458615 7.590746 6.699307 7.673580 38 H 6.893392 5.306089 7.759670 6.384516 7.541346 39 H 8.694890 6.926970 9.576571 7.997701 9.270354 40 H 11.122671 10.213466 12.353336 11.538101 12.548110 41 H 11.112816 9.389132 12.037406 10.459158 11.743924 42 H 9.189200 8.638857 10.351601 9.864989 10.663571 43 H 2.908091 4.307771 4.241079 5.305475 5.281289 44 H 9.824000 8.503999 10.603840 9.388608 10.407296 45 H 1.080621 3.394007 2.125334 3.863552 3.378814 46 H 3.383140 1.079585 3.861670 2.140835 3.386959 47 H 2.140118 3.862379 1.080218 3.399824 2.152151 48 H 3.863337 2.141622 3.399978 1.080356 2.150882 31 32 33 34 35 31 C 0.000000 32 H 9.764247 0.000000 33 H 8.371046 3.318631 0.000000 34 H 9.910737 2.561183 1.772614 0.000000 35 H 8.163252 3.051395 4.246429 4.686717 0.000000 36 H 9.900118 2.502386 4.719994 4.512777 1.770725 37 H 8.970898 2.478117 4.894915 4.821612 1.768288 38 H 8.714272 4.021780 2.545178 3.482324 3.454637 39 H 10.416901 4.278805 4.488001 4.651804 3.448863 40 H 13.901401 4.516182 6.118423 4.701597 6.455640 41 H 12.881938 5.766353 6.551582 6.204089 5.486740 42 H 11.964894 4.685943 3.630213 2.540512 6.708258 43 H 6.614180 5.154576 4.596376 5.166518 5.904789 44 H 11.433516 6.842563 4.767267 5.174722 7.103011 45 H 4.570260 6.834450 5.858542 6.893888 6.665172 46 H 4.584526 5.546383 4.580371 6.000687 3.685725 47 H 2.667771 8.937526 7.673790 8.976827 8.131851 48 H 2.667351 8.015425 6.768549 8.332045 5.953083 36 37 38 39 40 36 H 0.000000 37 H 1.767678 0.000000 38 H 3.935555 4.792842 0.000000 39 H 3.062263 4.609414 2.380739 0.000000 40 H 4.977138 6.181379 5.966348 4.938713 0.000000 41 H 4.436839 6.201838 4.705446 2.493247 4.286163 42 H 6.206875 6.988932 4.556940 5.337521 4.234187 43 H 6.830278 5.665696 6.565662 8.234468 9.341332 44 H 7.102164 8.264602 3.738221 4.568645 6.585412 45 H 7.989891 6.770155 7.381752 9.192370 11.158643 46 H 5.410960 4.802587 4.451496 5.925545 9.461336 47 H 9.690532 8.521865 8.767156 10.624959 13.251750 48 H 7.718472 7.075312 6.510383 7.982122 11.878099 41 42 43 44 45 41 H 0.000000 42 H 6.127804 0.000000 43 H 10.392920 7.469121 0.000000 44 H 5.467782 4.156336 9.292083 0.000000 45 H 11.550246 9.157878 2.244048 10.207212 0.000000 46 H 8.378978 8.122269 4.776636 7.799022 4.282109 47 H 13.082085 11.137402 4.688571 11.499740 2.448236 48 H 10.402812 10.324203 6.323711 9.442651 4.943875 46 47 48 46 H 0.000000 47 H 4.941886 0.000000 48 H 2.473588 4.291381 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900888 0.0620271 0.0603178 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3752380649 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3354221624 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125083.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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2010. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 2588 2160. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2007. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 1612 988. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55927188 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 0.000000675 -0.000003256 -0.000002129 2 9 0.000000382 -0.000003360 -0.000000816 3 9 0.000000098 0.000000025 -0.000000526 4 8 -0.000000161 0.000001412 0.000000519 5 7 -0.000000620 -0.000001687 0.000002694 6 7 0.000000378 0.000000194 -0.000001381 7 7 -0.000000876 -0.000000100 0.000003977 8 7 -0.000001045 -0.000002115 0.000005014 9 7 -0.000000355 0.000004815 0.000000360 10 6 0.000000043 -0.000000299 0.000000064 11 6 0.000000381 -0.000000509 -0.000001825 12 6 -0.000000094 -0.000001762 0.000001441 13 6 0.000000033 -0.000000190 -0.000000306 14 6 0.000000592 0.000000933 -0.000003142 15 6 0.000000384 -0.000001008 -0.000001640 16 6 0.000000219 -0.000001766 -0.000000377 17 6 -0.000000150 0.000001430 0.000000135 18 6 0.000000296 -0.000000724 -0.000001126 19 6 0.000000192 -0.000001699 -0.000000719 20 6 -0.000000137 0.000001484 0.000000067 21 6 -0.000000389 -0.000002984 0.000003805 22 6 0.000000524 -0.000002485 -0.000001622 23 6 0.000000199 -0.000000006 -0.000000486 24 6 0.000000205 0.000000449 -0.000000913 25 6 -0.000000944 -0.000000661 0.000005225 26 6 0.000000420 -0.000000132 -0.000001065 27 6 0.000000000 0.000002338 -0.000000813 28 6 -0.000000034 0.000000898 -0.000000708 29 6 0.000000010 0.000003435 -0.000000105 30 6 -0.000000010 0.000002788 -0.000000407 31 6 -0.000000612 0.000003759 0.000000192 32 1 0.000000643 -0.000001831 -0.000002350 33 1 -0.000000228 -0.000001637 0.000001703 34 1 -0.000000018 -0.000003209 0.000000749 35 1 0.000000410 0.000002211 -0.000002606 36 1 0.000000598 0.000001337 -0.000003178 37 1 0.000000897 0.000000722 -0.000004426 38 1 -0.000000575 0.000001403 0.000001929 39 1 -0.000000271 0.000002618 0.000000499 40 1 0.000000425 -0.000002915 -0.000000985 41 1 -0.000000249 0.000002776 0.000000263 42 1 -0.000000474 -0.000004169 0.000003131 43 1 0.000000541 -0.000003377 -0.000001747 44 1 -0.000001371 0.000000443 0.000006207 45 1 0.000000413 -0.000001621 -0.000001349 46 1 -0.000000073 0.000002849 -0.000000559 47 1 0.000000094 0.000000349 -0.000000717 48 1 -0.000000366 0.000004832 0.000000050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006207 RMS 0.000001821 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 0.000000059 Search for a local minimum. Step number 81 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 81 DE= 1.02D-10 DEPred=-2.74D-11 R=-3.74D+00 Trust test=-3.74D+00 RLast= 2.13D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 ITU= 0 Eigenvalues --- 0.00106 0.00221 0.00309 0.00389 0.00629 Eigenvalues --- 0.00838 0.00996 0.01285 0.01452 0.01610 Eigenvalues --- 0.01762 0.01873 0.01947 0.02122 0.02125 Eigenvalues --- 0.02180 0.02189 0.02201 0.02229 0.02234 Eigenvalues --- 0.02242 0.02245 0.02256 0.02280 0.02286 Eigenvalues --- 0.02305 0.02316 0.02321 0.02334 0.02508 Eigenvalues --- 0.02543 0.02582 0.03255 0.03356 0.04045 Eigenvalues --- 0.04817 0.04996 0.05208 0.05357 0.05642 Eigenvalues --- 0.05672 0.05747 0.06034 0.06508 0.06593 Eigenvalues --- 0.07605 0.08243 0.08536 0.09435 0.12530 Eigenvalues --- 0.14686 0.15333 0.15586 0.15980 0.15989 Eigenvalues --- 0.15999 0.16002 0.16004 0.16010 0.16014 Eigenvalues --- 0.16030 0.16059 0.16095 0.16511 0.17257 Eigenvalues --- 0.18137 0.19903 0.20647 0.21808 0.22153 Eigenvalues --- 0.22623 0.22826 0.23075 0.23964 0.24054 Eigenvalues --- 0.24380 0.24648 0.24761 0.24970 0.25090 Eigenvalues --- 0.25284 0.25865 0.26721 0.27218 0.28065 Eigenvalues --- 0.28783 0.29498 0.29955 0.30706 0.32100 Eigenvalues --- 0.33246 0.33829 0.34225 0.34672 0.34957 Eigenvalues --- 0.35013 0.35073 0.35354 0.35517 0.35866 Eigenvalues --- 0.35936 0.35952 0.35990 0.36036 0.36064 Eigenvalues --- 0.36144 0.36322 0.36485 0.36524 0.36944 Eigenvalues --- 0.37643 0.41615 0.42334 0.42734 0.43024 Eigenvalues --- 0.43560 0.45067 0.45472 0.46454 0.46688 Eigenvalues --- 0.47067 0.47408 0.47919 0.48249 0.48353 Eigenvalues --- 0.48572 0.49681 0.50121 0.51829 0.52593 Eigenvalues --- 0.53602 0.53882 0.56051 0.57492 0.62097 Eigenvalues --- 0.65483 0.66671 1.28707 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-5.20659684D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47199 0.52801 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004018 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29424 -0.00000 0.00000 -0.00000 -0.00000 3.29424 R2 3.23197 0.00000 -0.00000 0.00000 -0.00000 3.23197 R3 2.55482 0.00000 -0.00000 -0.00000 -0.00000 2.55482 R4 2.53272 0.00000 0.00000 0.00000 0.00000 2.53272 R5 2.65782 0.00000 0.00000 0.00000 0.00000 2.65782 R6 1.83609 -0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55153 -0.00000 -0.00000 -0.00000 -0.00000 2.55153 R8 2.73095 -0.00000 0.00000 0.00000 0.00000 2.73095 R9 2.53005 0.00000 -0.00000 -0.00000 -0.00000 2.53005 R10 2.44772 0.00000 0.00000 -0.00000 -0.00000 2.44772 R11 2.59991 -0.00000 0.00000 -0.00000 0.00000 2.59991 R12 2.49500 -0.00000 -0.00000 0.00000 -0.00000 2.49500 R13 2.49655 0.00000 0.00000 0.00000 0.00000 2.49655 R14 2.55513 0.00000 0.00000 -0.00000 -0.00000 2.55513 R15 2.19128 0.00000 0.00000 -0.00000 0.00000 2.19128 R16 2.93565 -0.00000 0.00000 -0.00000 -0.00000 2.93565 R17 2.91671 0.00000 -0.00000 -0.00000 -0.00000 2.91671 R18 2.88452 0.00000 0.00000 0.00000 0.00000 2.88452 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83490 0.00000 0.00000 0.00000 0.00000 2.83490 R21 2.06058 0.00000 0.00000 -0.00000 0.00000 2.06058 R22 2.05696 0.00000 0.00000 0.00000 0.00000 2.05696 R23 2.05125 0.00000 -0.00000 -0.00000 -0.00000 2.05125 R24 2.62683 0.00000 0.00000 0.00000 0.00000 2.62683 R25 2.63089 -0.00000 -0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 0.00000 -0.00000 0.00000 -0.00000 2.05412 R27 2.05731 -0.00000 -0.00000 -0.00000 -0.00000 2.05731 R28 2.05687 -0.00000 -0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 0.00000 0.00000 -0.00000 0.00000 2.60848 R30 2.62327 -0.00000 -0.00000 0.00000 0.00000 2.62327 R31 2.04019 -0.00000 -0.00000 0.00000 -0.00000 2.04019 R32 2.58624 -0.00000 -0.00000 0.00000 0.00000 2.58624 R33 2.77128 0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61400 0.00000 0.00000 0.00000 0.00000 2.61400 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 -0.00000 -0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 -0.00000 -0.00000 0.00000 -0.00000 2.04013 R38 2.03545 0.00000 0.00000 -0.00000 0.00000 2.03545 R39 2.03388 -0.00000 -0.00000 0.00000 -0.00000 2.03388 R40 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R41 2.64322 0.00000 0.00000 0.00000 0.00000 2.64322 R42 2.03536 0.00000 0.00000 -0.00000 0.00000 2.03536 R43 2.60995 -0.00000 -0.00000 -0.00000 -0.00000 2.60995 R44 2.04208 -0.00000 -0.00000 0.00000 -0.00000 2.04208 R45 2.61162 -0.00000 0.00000 -0.00000 0.00000 2.61162 R46 2.04012 0.00000 -0.00000 -0.00000 -0.00000 2.04012 R47 2.64376 -0.00000 -0.00000 0.00000 0.00000 2.64376 R48 2.04132 -0.00000 -0.00000 0.00000 -0.00000 2.04132 R49 2.64143 -0.00000 -0.00000 -0.00000 -0.00000 2.64143 R50 2.04158 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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=-2.604137D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746893 -1.564148 2.599600 2 9 0 -3.557586 -0.955797 1.729740 3 9 0 -6.923200 -0.957225 -1.512969 4 8 0 -0.782839 0.323467 -1.210063 5 7 0 -2.190890 1.985916 0.815873 6 7 0 1.565307 -1.041178 0.233481 7 7 0 -1.983108 2.729339 -0.291926 8 7 0 -3.806808 3.454486 0.811439 9 7 0 8.667525 0.760251 -1.745532 10 6 0 -1.504054 -0.181394 -0.113209 11 6 0 -0.862956 -1.542774 0.272720 12 6 0 -1.381209 0.814030 1.059949 13 6 0 -2.968624 -0.393992 -0.487100 14 6 0 -0.774578 -2.470509 -0.935677 15 6 0 0.493553 -1.360732 0.886909 16 6 0 -3.929621 -0.773391 0.442847 17 6 0 -3.407217 -0.212910 -1.795949 18 6 0 2.658495 -0.932438 1.061721 19 6 0 -5.260533 -0.969384 0.133607 20 6 0 -4.733931 -0.399053 -2.159548 21 6 0 -3.286695 2.421449 1.449929 22 6 0 2.399189 -1.179570 2.382591 23 6 0 -5.637092 -0.774503 -1.183079 24 6 0 3.955953 -0.572926 0.480371 25 6 0 -2.977213 3.597037 -0.246709 26 6 0 5.120940 -0.527816 1.253863 27 6 0 4.037527 -0.266517 -0.881946 28 6 0 6.333091 -0.184605 0.687818 29 6 0 5.244971 0.077312 -1.459711 30 6 0 6.401458 0.120439 -0.675825 31 6 0 7.651544 0.473576 -1.265728 32 1 0 -1.516171 -1.984544 1.025809 33 1 0 -0.338938 1.115949 1.145636 34 1 0 -1.705536 0.376916 1.999099 35 1 0 -0.101744 -2.047490 -1.677234 36 1 0 -1.756319 -2.606982 -1.386001 37 1 0 -0.393789 -3.444146 -0.632772 38 1 0 -1.027182 1.259498 -1.300518 39 1 0 -2.679517 0.075268 -2.539581 40 1 0 -5.971723 -1.259371 0.891309 41 1 0 -5.066864 -0.257704 -3.176748 42 1 0 -3.654060 1.967734 2.355115 43 1 0 3.073912 -1.158368 3.220854 44 1 0 -3.099275 4.356408 -1.000714 45 1 0 5.085775 -0.767010 2.307092 46 1 0 3.137987 -0.301453 -1.477857 47 1 0 7.227700 -0.153415 1.292443 48 1 0 5.299053 0.313085 -2.512638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433429 0.000000 3 F 8.724214 4.673598 0.000000 4 O 4.518485 4.240068 6.279805 0.000000 5 N 4.941175 3.369968 6.039896 2.975023 0.000000 6 N 2.557699 5.337614 8.666711 3.075689 4.859166 7 N 5.852168 4.488468 6.283806 2.841099 1.350211 8 N 7.008595 4.511760 5.880303 4.799389 2.183554 9 N 9.328420 12.824808 15.686763 9.475595 11.223557 10 C 3.786569 2.865861 5.650521 1.406457 2.456048 11 C 2.829566 3.119052 6.344927 2.384936 3.809210 12 C 3.543315 2.884012 6.361676 2.398260 1.445155 13 C 4.970116 2.361542 4.124113 2.411447 2.822511 14 C 3.954055 4.140524 6.358368 2.807429 4.993355 15 C 1.743236 4.157652 7.805797 2.977078 4.290843 16 C 5.210246 1.351952 3.580576 3.719872 3.282698 17 C 6.197042 3.606241 3.605027 2.741955 3.624348 18 C 2.533447 6.251917 9.921619 4.310578 5.665136 19 C 6.521045 2.334063 2.340048 4.850428 4.315320 20 C 7.351624 4.101257 2.350004 4.127309 4.583477 21 C 5.785893 3.399627 5.780863 4.212645 1.338844 22 C 1.710285 5.996620 10.106026 5.029074 5.791695 23 C 7.462403 3.583536 1.340257 4.976950 4.846857 24 C 3.971362 7.626322 11.066935 5.110503 6.666627 25 C 6.971964 4.997147 6.157559 4.057042 2.084010 26 C 4.692258 8.702095 12.365317 6.453699 7.744259 27 C 4.963193 8.061126 11.000582 4.867409 6.837340 28 C 6.063305 9.975261 13.459928 7.382178 8.796921 29 C 6.277349 9.419391 12.212186 6.037998 8.007065 30 C 6.748359 10.301825 13.394352 7.206993 8.918162 31 C 8.171126 11.690190 14.646894 8.435903 10.173188 32 H 2.788370 2.391907 6.061084 3.296030 4.032849 33 H 3.236659 3.872080 7.397211 2.524755 2.072514 34 H 3.184766 2.297557 6.429508 3.339603 2.055353 35 H 4.386926 4.974145 6.909987 2.510692 5.181552 36 H 4.820642 3.959649 5.425355 3.092919 5.111928 37 H 3.909447 4.667222 7.042210 3.831387 5.900315 38 H 5.131398 4.526913 6.302541 0.971617 2.522104 39 H 6.390552 4.478974 4.486515 2.329508 3.892094 40 H 6.939088 2.573554 2.603296 5.817702 4.983199 41 H 8.298962 5.180626 2.589107 4.749577 5.407965 42 H 5.648217 2.991226 5.848482 4.863950 2.123784 43 H 2.442464 6.800090 11.063082 6.058332 6.587002 44 H 7.925166 5.990404 6.566545 4.655568 3.121599 45 H 4.421187 8.664680 12.603354 6.928215 7.921629 46 H 4.892585 7.453023 10.082597 3.979337 6.236200 47 H 6.760155 10.823930 14.448682 8.405873 9.670248 48 H 7.097968 9.901914 12.328686 6.219825 8.365202 6 7 8 9 10 6 N 0.000000 7 N 5.204239 0.000000 8 N 7.028844 2.251474 0.000000 9 N 7.589673 10.928232 13.015606 0.000000 10 C 3.206306 2.955301 4.401963 10.344670 0.000000 11 C 2.479839 4.452473 5.824868 10.010362 1.553481 12 C 3.578660 2.420384 3.594064 10.433153 1.543458 13 C 4.636229 3.280935 4.147233 11.760778 1.526420 14 C 2.980768 5.377117 6.881308 10.012342 2.539416 15 C 1.295276 4.924651 6.456402 8.845458 2.526165 16 C 5.505432 4.074055 4.245690 12.877467 2.557936 17 C 5.434207 3.598194 4.517514 12.113999 2.540597 18 C 1.375815 6.065101 7.817153 6.845021 4.389913 19 C 6.826948 4.960155 4.705676 14.160282 3.846164 20 C 6.768996 4.565290 4.953391 13.457876 3.829750 21 C 6.083704 2.197316 1.321118 12.484948 3.520796 22 C 2.309370 6.452685 7.902999 7.752184 4.739270 23 C 7.345223 5.140298 5.021194 14.397704 4.310267 24 C 2.448551 6.839140 8.751577 5.378747 5.506115 25 C 6.509848 1.320299 1.352119 12.078649 4.057655 26 C 3.734602 7.966557 9.785661 4.820140 6.773436 27 C 2.820664 6.750654 8.845734 4.820469 5.595294 28 C 4.865378 8.866236 10.773849 3.501932 7.877975 29 C 4.202124 7.787304 9.924622 3.501710 6.886896 30 C 5.056139 8.789464 10.841426 2.586251 7.931252 31 C 6.448596 9.943002 12.020577 1.159574 9.251068 32 H 3.318619 4.916823 5.905592 10.905132 2.132806 33 H 3.018505 2.715310 4.196018 9.465820 2.150647 34 H 3.978293 3.295412 3.911179 11.034926 2.194117 35 H 2.728104 5.317585 7.084683 9.208048 2.809797 36 H 4.013435 5.452042 6.765696 10.960112 2.750839 37 H 3.219116 6.383888 7.831064 10.051000 3.485424 38 H 3.790417 2.022742 4.123670 9.717748 1.926987 39 H 5.191806 3.546975 4.890729 11.395397 2.708296 40 H 7.568829 5.763584 5.187840 15.011309 4.704377 41 H 7.498613 5.172444 5.592292 13.846229 4.699438 42 H 6.387228 3.221637 2.148650 13.042039 3.915853 43 H 3.348734 7.281988 8.627167 7.722344 5.747019 44 H 7.239855 2.096559 2.144287 12.326584 4.891221 45 H 4.094964 8.303522 9.956709 5.620073 7.044619 46 H 2.439097 6.067763 8.220592 5.636901 4.839961 47 H 5.828569 9.780567 11.619324 3.483845 8.844217 48 H 4.828670 7.987472 10.189926 3.483535 7.230770 11 12 13 14 15 11 C 0.000000 12 C 2.538276 0.000000 13 C 2.516120 2.524394 0.000000 14 C 1.526016 3.890851 3.054010 0.000000 15 C 1.500162 2.876503 3.848267 2.482254 0.000000 16 C 3.166280 3.065147 1.390058 3.838598 4.484042 17 C 3.538529 3.649036 1.392207 3.573179 4.871471 18 C 3.660007 4.401064 5.861164 4.259255 2.213813 19 C 4.436982 4.368961 2.443194 4.849797 5.816366 20 C 4.712586 4.803902 2.431752 4.633062 6.126362 21 C 4.793266 2.523243 3.432195 5.994422 5.377003 22 C 3.901931 4.473839 6.137236 4.769720 2.429266 23 C 5.049947 5.066276 2.783863 5.155743 6.497178 24 C 4.919920 5.544804 6.994125 5.289985 3.574090 25 C 5.581895 3.464060 3.998272 6.491640 6.157173 26 C 6.148154 6.641995 8.275863 6.582194 4.716049 27 C 5.193921 5.856726 7.018426 5.293092 4.109246 28 C 7.334850 7.787566 9.377962 7.640684 5.960127 29 C 6.552310 7.127251 8.284398 6.557513 5.490953 30 C 7.512505 8.003992 9.386090 7.633874 6.288032 31 C 8.884211 9.333559 10.683956 8.931747 7.696452 32 H 1.090410 2.802035 2.632179 2.152568 2.108892 33 H 2.846996 1.088497 3.443979 4.169451 2.625629 34 H 2.715794 1.085477 2.893247 4.193736 3.015357 35 H 2.153254 4.161430 3.517027 1.086995 2.720450 36 H 2.163791 4.222168 2.678625 1.088683 3.432373 37 H 2.157602 4.687469 3.994300 1.088448 2.727163 38 H 3.217883 2.428082 2.676728 3.756310 3.736720 39 H 3.718466 3.897177 2.125198 3.561219 4.885827 40 H 5.153879 5.039866 3.415772 5.640483 6.466072 41 H 5.587761 5.716841 3.414000 5.323779 6.974828 42 H 4.944724 2.859080 3.758425 6.230468 5.516975 43 H 4.933376 5.329913 7.130598 5.814580 3.485183 44 H 6.436078 4.443706 4.779871 7.212159 7.011221 45 H 6.334658 6.773252 8.533464 6.910948 4.843339 46 H 4.540148 5.301688 6.187153 4.506321 3.702326 47 H 8.272175 8.666217 10.353245 8.623799 6.853525 48 H 7.012331 7.592116 8.541501 6.864707 6.119756 16 17 18 19 20 16 C 0.000000 17 C 2.366274 0.000000 18 C 6.619031 6.743653 0.000000 19 C 1.380350 2.780327 7.973315 0.000000 20 C 2.749455 1.388173 8.081401 2.420981 0.000000 21 C 3.410949 4.182116 6.836998 4.138416 4.803962 22 C 6.631849 7.218655 1.368581 7.985827 8.492446 23 C 2.357773 2.379777 8.595396 1.383271 1.382083 24 C 7.888211 7.715407 1.466497 9.231523 9.083693 25 C 4.525838 4.135304 7.347744 5.119608 4.765894 26 C 9.090144 9.062559 2.502853 10.451073 10.430074 27 C 8.092431 7.500832 2.474473 9.379727 8.865005 28 C 10.282506 10.052039 3.768516 11.633363 11.429456 29 C 9.408324 8.663581 3.750610 10.677071 10.014748 30 C 10.429840 9.878051 4.258801 11.740737 11.245808 31 C 11.772746 11.092727 5.685458 13.067594 12.448309 32 H 2.762513 3.831065 4.305352 3.980806 4.797318 33 H 4.117830 4.453439 3.631464 5.440120 5.703984 34 H 2.948166 4.200714 4.651650 4.234452 5.202658 35 H 4.557491 3.782318 4.045261 5.572662 4.940357 36 H 3.380826 2.936852 5.318461 4.155773 3.786753 37 H 4.559824 4.568874 4.300747 5.513345 5.517288 38 H 3.949191 2.842182 4.895811 4.994585 4.150748 39 H 3.343331 1.079621 6.517608 3.859906 2.142434 40 H 2.146503 3.859162 8.638090 1.078886 3.402940 41 H 3.828933 2.159408 8.837481 3.391526 1.079593 42 H 3.353576 4.695473 7.066273 4.017774 5.210564 43 H 7.544203 8.250287 2.210310 8.889869 9.512502 44 H 5.393346 4.648213 8.085632 5.858479 5.160369 45 H 9.206130 9.448433 2.733131 10.574076 10.794114 46 H 7.339136 6.553527 2.660359 8.577767 7.901982 47 H 11.206784 11.074437 4.640878 12.568399 12.452197 48 H 9.751090 8.751540 4.615183 10.961395 10.064421 21 22 23 24 25 21 C 0.000000 22 C 6.794591 0.000000 23 C 4.761429 8.801130 0.000000 24 C 7.896978 2.531792 9.738285 0.000000 25 C 2.087192 7.657342 5.202125 8.123179 0.000000 26 C 8.912067 3.017738 11.033349 1.399114 9.211201 27 C 8.142913 3.764973 9.692625 1.398731 8.033502 28 C 9.995629 4.397476 12.129860 2.417563 10.092369 29 C 9.313984 4.943836 10.918855 2.418325 9.025749 30 C 10.182032 5.202124 12.082421 2.792497 10.011511 31 C 11.437398 6.605329 13.347374 4.219174 11.124967 32 H 4.767327 4.221242 4.829635 5.677526 5.908299 33 H 3.238240 3.781111 6.088280 4.662720 3.880067 34 H 2.642303 4.406640 5.187404 5.938113 4.126742 35 H 6.316208 4.846662 5.701295 4.826438 6.494260 36 H 5.972409 5.788613 4.296458 6.344350 6.424829 37 H 6.863800 4.692701 5.909488 5.329470 7.510085 38 H 3.744394 5.590560 5.040061 5.600087 3.221370 39 H 4.667914 7.183011 3.362953 7.319134 4.212925 40 H 4.590193 8.503085 2.156423 9.959861 5.817807 41 H 5.634981 9.354039 2.137044 9.740899 5.273595 42 H 1.077114 6.822616 4.896029 8.239048 3.143602 43 H 7.510565 1.076283 9.768499 2.937854 8.441208 44 H 3.128074 8.504522 5.727130 8.733166 1.077063 45 H 8.999959 2.719127 11.276579 2.156636 9.517279 46 H 7.567210 4.027403 8.792763 2.139491 7.355925 47 H 10.826229 5.055288 13.115519 3.397025 10.980671 48 H 9.688251 5.882219 11.070223 3.398094 9.187783 26 27 28 29 30 26 C 0.000000 27 C 2.409096 0.000000 28 C 1.381126 2.782172 0.000000 29 C 2.782993 1.382010 2.421670 0.000000 30 C 2.404923 2.404244 1.399017 1.397783 0.000000 31 C 3.708784 3.708928 2.447011 2.446682 1.426677 32 H 6.798920 6.118391 8.060082 7.492803 8.367518 33 H 5.702977 5.017544 6.813003 6.248731 7.052779 34 H 6.926377 6.457337 8.164207 7.769342 8.540746 35 H 6.178768 4.575796 7.104288 5.757556 6.927796 36 H 7.654313 6.269011 8.695239 7.498595 8.630904 37 H 6.517408 5.458569 7.590750 6.699262 7.673559 38 H 6.893385 5.306147 7.759673 6.384576 7.541378 39 H 8.694887 6.926994 9.576572 7.997727 9.270368 40 H 11.122671 10.213485 12.353339 11.538121 12.548123 41 H 11.112814 9.389150 12.037408 10.459178 11.743935 42 H 9.189187 8.638920 10.351600 9.865056 10.663608 43 H 2.908088 4.307774 4.241077 5.305478 5.281290 44 H 9.823986 8.504086 10.603842 9.388705 10.407348 45 H 1.080621 3.394007 2.125333 3.863552 3.378814 46 H 3.383140 1.079584 3.861669 2.140835 3.386959 47 H 2.140117 3.862378 1.080218 3.399824 2.152151 48 H 3.863337 2.141622 3.399978 1.080356 2.150882 31 32 33 34 35 31 C 0.000000 32 H 9.764246 0.000000 33 H 8.371089 3.318628 0.000000 34 H 9.910771 2.561180 1.772614 0.000000 35 H 8.163246 3.051395 4.246434 4.686717 0.000000 36 H 9.900111 2.502385 4.719996 4.512774 1.770725 37 H 8.970874 2.478118 4.894916 4.821611 1.768287 38 H 8.714309 4.021780 2.545182 3.482325 3.454637 39 H 10.416918 4.278809 4.488000 4.651800 3.448863 40 H 13.901415 4.516183 6.118422 4.701594 6.455634 41 H 12.881952 5.766359 6.551581 6.204085 5.486738 42 H 11.964936 4.685950 3.630208 2.540511 6.708265 43 H 6.614180 5.154575 4.596367 5.166517 5.904794 44 H 11.433579 6.842564 4.767269 5.174722 7.103012 45 H 4.570259 6.834455 5.858501 6.893862 6.665196 46 H 4.584525 5.546380 4.580475 6.000760 3.685682 47 H 2.667771 8.937528 7.673777 8.976821 8.131866 48 H 2.667351 8.015422 6.768641 8.332113 5.953051 36 37 38 39 40 36 H 0.000000 37 H 1.767678 0.000000 38 H 3.935557 4.792842 0.000000 39 H 3.062271 4.609419 2.380732 0.000000 40 H 4.977130 6.181376 5.966346 4.938713 0.000000 41 H 4.436845 6.201843 4.705441 2.493247 4.286163 42 H 6.206883 6.988940 4.556944 5.337528 4.234206 43 H 6.830280 5.665701 6.565657 8.234465 9.341333 44 H 7.102167 8.264603 3.738222 4.568639 6.585414 45 H 7.989912 6.770191 7.381723 9.192358 11.158635 46 H 5.410927 4.802513 4.451590 5.925583 9.461362 47 H 9.690545 8.521882 8.767146 10.624954 13.251748 48 H 7.718444 7.075248 6.510467 7.982159 11.878125 41 42 43 44 45 41 H 0.000000 42 H 6.127814 0.000000 43 H 10.392918 7.469111 0.000000 44 H 5.467775 4.156336 9.292073 0.000000 45 H 11.550238 9.157830 2.244040 10.207156 0.000000 46 H 8.379005 8.122363 4.776641 7.799152 4.282110 47 H 13.082082 11.137380 4.688567 11.499717 2.448235 48 H 10.402840 10.324297 6.323714 9.442790 4.943875 46 47 48 46 H 0.000000 47 H 4.941885 0.000000 48 H 2.473587 4.291381 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900894 0.0620268 0.0603178 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3741415103 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3343256235 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125083.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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2558. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2605 183. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2558. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 808 239. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55927188 A.U. after 3 cycles NFock= 3 Conv=0.94D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000925 -0.000003185 -0.000002045 2 9 0.000000410 -0.000003340 -0.000000782 3 9 0.000000132 0.000000025 -0.000000515 4 8 -0.000000249 0.000001446 0.000000606 5 7 -0.000000321 -0.000001521 0.000002518 6 7 0.000000571 0.000000230 -0.000001758 7 7 -0.000001116 -0.000000249 0.000004297 8 7 -0.000001277 -0.000001875 0.000005025 9 7 -0.000000418 0.000004804 0.000000378 10 6 -0.000000007 -0.000000186 0.000000037 11 6 0.000000358 -0.000000614 -0.000001989 12 6 -0.000000297 -0.000001643 0.000001386 13 6 0.000000082 -0.000000231 -0.000000190 14 6 0.000000581 0.000000973 -0.000003104 15 6 0.000000098 -0.000001176 -0.000001420 16 6 0.000000224 -0.000001731 -0.000000512 17 6 -0.000000188 0.000001407 0.000000105 18 6 0.000000471 -0.000000702 -0.000000731 19 6 0.000000193 -0.000001694 -0.000000734 20 6 -0.000000097 0.000001501 0.000000083 21 6 -0.000000375 -0.000003244 0.000003799 22 6 0.000000426 -0.000002509 -0.000001822 23 6 0.000000139 -0.000000024 -0.000000446 24 6 0.000000166 0.000000468 -0.000000936 25 6 -0.000000628 -0.000000751 0.000004996 26 6 0.000000258 -0.000000215 -0.000001071 27 6 -0.000000066 0.000002337 -0.000000580 28 6 0.000000027 0.000000845 -0.000000604 29 6 -0.000000200 0.000003482 -0.000000319 30 6 -0.000000127 0.000002707 -0.000000182 31 6 -0.000000149 0.000003907 0.000000005 32 1 0.000000624 -0.000001823 -0.000002337 33 1 -0.000000240 -0.000001664 0.000001645 34 1 0.000000052 -0.000003201 0.000000816 35 1 0.000000437 0.000002227 -0.000002607 36 1 0.000000585 0.000001346 -0.000003179 37 1 0.000000912 0.000000708 -0.000004403 38 1 -0.000000485 0.000001395 0.000001915 39 1 -0.000000282 0.000002595 0.000000487 40 1 0.000000415 -0.000002902 -0.000001001 41 1 -0.000000228 0.000002766 0.000000263 42 1 -0.000000466 -0.000004212 0.000003192 43 1 0.000000471 -0.000003414 -0.000001839 44 1 -0.000001421 0.000000484 0.000006215 45 1 0.000000404 -0.000001649 -0.000001387 46 1 -0.000000107 0.000002890 -0.000000583 47 1 0.000000128 0.000000317 -0.000000747 48 1 -0.000000343 0.000004894 0.000000056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006215 RMS 0.000001826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000378 RMS 0.000000078 Search for a local minimum. Step number 82 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 82 DE= -1.01D-10 DEPred=-2.60D-11 R= 3.89D+00 Trust test= 3.89D+00 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 ITU= 1 0 Eigenvalues --- 0.00055 0.00244 0.00377 0.00452 0.00635 Eigenvalues --- 0.00842 0.00995 0.01256 0.01479 0.01611 Eigenvalues --- 0.01783 0.01874 0.01949 0.02122 0.02125 Eigenvalues --- 0.02180 0.02187 0.02200 0.02232 0.02234 Eigenvalues --- 0.02242 0.02244 0.02256 0.02284 0.02287 Eigenvalues --- 0.02307 0.02316 0.02322 0.02335 0.02505 Eigenvalues --- 0.02542 0.02576 0.03257 0.03349 0.04018 Eigenvalues --- 0.04800 0.04981 0.05204 0.05387 0.05663 Eigenvalues --- 0.05674 0.05751 0.06062 0.06482 0.06637 Eigenvalues --- 0.07660 0.08279 0.08648 0.09438 0.12650 Eigenvalues --- 0.14549 0.15447 0.15601 0.15982 0.15992 Eigenvalues --- 0.15999 0.16003 0.16004 0.16010 0.16013 Eigenvalues --- 0.16034 0.16058 0.16097 0.16652 0.17305 Eigenvalues --- 0.18090 0.19941 0.20602 0.21874 0.22206 Eigenvalues --- 0.22531 0.22863 0.23140 0.23919 0.24072 Eigenvalues --- 0.24365 0.24631 0.24764 0.24980 0.25090 Eigenvalues --- 0.25277 0.25874 0.26654 0.27043 0.27830 Eigenvalues --- 0.28749 0.29491 0.29865 0.30806 0.31930 Eigenvalues --- 0.33241 0.33793 0.34313 0.34682 0.34964 Eigenvalues --- 0.35022 0.35074 0.35446 0.35509 0.35891 Eigenvalues --- 0.35942 0.35952 0.35999 0.36033 0.36072 Eigenvalues --- 0.36160 0.36331 0.36485 0.36538 0.36988 Eigenvalues --- 0.37691 0.41657 0.42361 0.42761 0.43050 Eigenvalues --- 0.43558 0.44910 0.45436 0.46489 0.46762 Eigenvalues --- 0.47159 0.47404 0.48043 0.48212 0.48359 Eigenvalues --- 0.48646 0.49916 0.50605 0.51949 0.52758 Eigenvalues --- 0.53678 0.53938 0.56110 0.57488 0.61650 Eigenvalues --- 0.65591 0.66500 1.28694 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-6.95635292D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.41637 0.58363 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002038 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29424 -0.00000 0.00000 0.00000 0.00000 3.29424 R2 3.23197 -0.00000 0.00000 -0.00000 -0.00000 3.23197 R3 2.55482 0.00000 0.00000 0.00000 0.00000 2.55482 R4 2.53272 -0.00000 -0.00000 0.00000 0.00000 2.53272 R5 2.65782 0.00000 -0.00000 0.00000 0.00000 2.65782 R6 1.83609 -0.00000 -0.00000 -0.00000 -0.00000 1.83609 R7 2.55153 -0.00000 0.00000 -0.00000 -0.00000 2.55153 R8 2.73095 -0.00000 -0.00000 0.00000 0.00000 2.73095 R9 2.53005 0.00000 0.00000 -0.00000 0.00000 2.53005 R10 2.44772 0.00000 0.00000 0.00000 0.00000 2.44772 R11 2.59991 0.00000 -0.00000 0.00000 0.00000 2.59991 R12 2.49500 -0.00000 0.00000 -0.00000 -0.00000 2.49500 R13 2.49655 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-0.00000 0.00000 0.00000 0.00000 3.13969 D98 -0.00092 -0.00000 0.00000 0.00000 0.00000 -0.00092 D99 -0.00202 -0.00000 -0.00000 0.00000 0.00000 -0.00202 D100 3.14057 -0.00000 -0.00000 0.00000 0.00000 3.14057 D101 -3.13962 -0.00000 0.00000 -0.00000 0.00000 -3.13962 D102 0.00729 0.00000 0.00000 0.00000 0.00000 0.00729 D103 0.00227 -0.00000 0.00000 0.00000 0.00000 0.00227 D104 -3.13401 0.00000 0.00000 0.00000 0.00000 -3.13400 D105 3.14046 -0.00000 -0.00000 0.00000 -0.00000 3.14046 D106 0.00048 0.00000 -0.00000 0.00000 -0.00000 0.00048 D107 -0.00142 -0.00000 -0.00000 -0.00000 -0.00000 -0.00142 D108 -3.14141 0.00000 -0.00000 -0.00000 -0.00000 -3.14141 D109 -0.00169 0.00000 -0.00000 -0.00000 -0.00000 -0.00169 D110 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D111 3.13466 -0.00000 -0.00000 -0.00000 -0.00000 3.13466 D112 -0.00406 -0.00000 -0.00000 -0.00000 -0.00000 -0.00406 D113 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D114 -3.14099 0.00000 0.00000 -0.00000 0.00000 -3.14099 D115 3.13998 -0.00000 -0.00000 0.00000 0.00000 3.13998 D116 -0.00103 -0.00000 0.00000 -0.00000 0.00000 -0.00103 D117 0.00024 -0.00000 -0.00000 0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 -0.00000 0.00000 0.00000 -3.13993 D119 3.13897 -0.00000 -0.00000 -0.00000 -0.00000 3.13897 D120 -0.00120 -0.00000 -0.00000 -0.00000 -0.00000 -0.00120 D121 0.00059 -0.00000 0.00000 -0.00000 0.00000 0.00059 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 -0.00000 -0.00000 0.00000 0.00000 -3.14159 D124 -0.00142 -0.00000 -0.00000 -0.00000 -0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000128 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-2.123210D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746896 -1.564132 2.599611 2 9 0 -3.557591 -0.955798 1.729740 3 9 0 -6.923193 -0.957236 -1.512982 4 8 0 -0.782836 0.323469 -1.210055 5 7 0 -2.190898 1.985919 0.815872 6 7 0 1.565309 -1.041175 0.233488 7 7 0 -1.983109 2.729342 -0.291926 8 7 0 -3.806820 3.454484 0.811424 9 7 0 8.667522 0.760241 -1.745546 10 6 0 -1.504054 -0.181392 -0.113203 11 6 0 -0.862955 -1.542770 0.272730 12 6 0 -1.381216 0.814035 1.059954 13 6 0 -2.968622 -0.393993 -0.487099 14 6 0 -0.774576 -2.470508 -0.935663 15 6 0 0.493555 -1.360724 0.886919 16 6 0 -3.929622 -0.773394 0.442845 17 6 0 -3.407211 -0.212912 -1.795949 18 6 0 2.658498 -0.932433 1.061726 19 6 0 -5.260532 -0.969390 0.133600 20 6 0 -4.733923 -0.399059 -2.159553 21 6 0 -3.286708 2.421449 1.449919 22 6 0 2.399192 -1.179557 2.382598 23 6 0 -5.637086 -0.774510 -1.183088 24 6 0 3.955955 -0.572926 0.480372 25 6 0 -2.977217 3.597037 -0.246718 26 6 0 5.120951 -0.527852 1.253853 27 6 0 4.037519 -0.266484 -0.881938 28 6 0 6.333100 -0.184644 0.687804 29 6 0 5.244962 0.077343 -1.459707 30 6 0 6.401457 0.120435 -0.675832 31 6 0 7.651542 0.473569 -1.265739 32 1 0 -1.516169 -1.984538 1.025821 33 1 0 -0.338946 1.115955 1.145645 34 1 0 -1.705546 0.376922 1.999103 35 1 0 -0.101743 -2.047490 -1.677223 36 1 0 -1.756317 -2.606985 -1.385986 37 1 0 -0.393784 -3.444143 -0.632756 38 1 0 -1.027180 1.259500 -1.300512 39 1 0 -2.679509 0.075267 -2.539579 40 1 0 -5.971724 -1.259379 0.891299 41 1 0 -5.066853 -0.257711 -3.176755 42 1 0 -3.654079 1.967734 2.355102 43 1 0 3.073916 -1.158350 3.220860 44 1 0 -3.099275 4.356407 -1.000724 45 1 0 5.085794 -0.767076 2.307076 46 1 0 3.137972 -0.301393 -1.477841 47 1 0 7.227717 -0.153483 1.292420 48 1 0 5.299036 0.313143 -2.512629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433437 0.000000 3 F 8.724220 4.673598 0.000000 4 O 4.518481 4.240068 6.279805 0.000000 5 N 4.941176 3.369971 6.039896 2.975022 0.000000 6 N 2.557699 5.337618 8.666710 3.075688 4.859172 7 N 5.852165 4.488472 6.283810 2.841098 1.350211 8 N 7.008598 4.511763 5.880300 4.799386 2.183554 9 N 9.328420 12.824812 15.686753 9.475590 11.223566 10 C 3.786569 2.865861 5.650521 1.406457 2.456047 11 C 2.829567 3.119051 6.344927 2.384936 3.809210 12 C 3.543315 2.884013 6.361675 2.398261 1.445155 13 C 4.970118 2.361542 4.124113 2.411447 2.822511 14 C 3.954056 4.140519 6.358363 2.807431 4.993354 15 C 1.743236 4.157655 7.805797 2.977076 4.290845 16 C 5.210252 1.351952 3.580576 3.719872 3.282700 17 C 6.197044 3.606241 3.605027 2.741955 3.624346 18 C 2.533447 6.251924 9.921620 4.310575 5.665144 19 C 6.521052 2.334063 2.340048 4.850428 4.315321 20 C 7.351627 4.101257 2.350004 4.127309 4.583476 21 C 5.785898 3.399629 5.780858 4.212642 1.338844 22 C 1.710285 5.996629 10.106030 5.029071 5.791701 23 C 7.462409 3.583536 1.340257 4.976950 4.846857 24 C 3.971362 7.626328 11.066933 5.110500 6.666636 25 C 6.971963 4.997152 6.157561 4.057040 2.084010 26 C 4.692259 8.702109 12.365321 6.453704 7.744288 27 C 4.963192 8.061124 11.000571 4.867395 6.837327 28 C 6.063305 9.975274 13.459928 7.382181 8.796947 29 C 6.277348 9.419389 12.212173 6.037984 8.007054 30 C 6.748359 10.301830 13.394346 7.206989 8.918171 31 C 8.171126 11.690195 14.646885 8.435898 10.173197 32 H 2.788372 2.391906 6.061087 3.296030 4.032848 33 H 3.236655 3.872081 7.397211 2.524756 2.072514 34 H 3.184772 2.297557 6.429507 3.339603 2.055353 35 H 4.386928 4.974140 6.909979 2.510693 5.181551 36 H 4.820643 3.959641 5.425348 3.092924 5.111928 37 H 3.909449 4.667218 7.042207 3.831389 5.900315 38 H 5.131393 4.526914 6.302542 0.971617 2.522103 39 H 6.390552 4.478974 4.486515 2.329507 3.892092 40 H 6.939097 2.573554 2.603297 5.817702 4.983201 41 H 8.298965 5.180626 2.589107 4.749576 5.407963 42 H 5.648225 2.991225 5.848473 4.863948 2.123785 43 H 2.442464 6.800100 11.063087 6.058328 6.587007 44 H 7.925164 5.990409 6.566549 4.655566 3.121599 45 H 4.421189 8.664701 12.603363 6.928226 7.921673 46 H 4.892583 7.453012 10.082580 3.979309 6.236166 47 H 6.760156 10.823947 14.448687 8.405880 9.670286 48 H 7.097967 9.901906 12.328667 6.219805 8.365178 6 7 8 9 10 6 N 0.000000 7 N 5.204241 0.000000 8 N 7.028850 2.251474 0.000000 9 N 7.589672 10.928235 13.015616 0.000000 10 C 3.206307 2.955301 4.401961 10.344669 0.000000 11 C 2.479839 4.452474 5.824867 10.010360 1.553481 12 C 3.578667 2.420384 3.594064 10.433162 1.543458 13 C 4.636229 3.280938 4.147230 11.760774 1.526420 14 C 2.980766 5.377118 6.881305 10.012336 2.539416 15 C 1.295276 4.924650 6.456404 8.845457 2.526165 16 C 5.505433 4.074060 4.245690 12.877466 2.557936 17 C 5.434205 3.598195 4.517508 12.113989 2.540597 18 C 1.375815 6.065104 7.817162 6.845020 4.389915 19 C 6.826948 4.960160 4.705676 14.160279 3.846164 20 C 6.768994 4.565293 4.953385 13.457864 3.829750 21 C 6.083711 2.197316 1.321118 12.484961 3.520794 22 C 2.309369 6.452685 7.903007 7.752184 4.739271 23 C 7.345222 5.140302 5.021190 14.397696 4.310267 24 C 2.448550 6.839144 8.751588 5.378747 5.506117 25 C 6.509850 1.320299 1.352119 12.078653 4.057654 26 C 3.734600 7.966581 9.785696 4.820140 6.773446 27 C 2.820664 6.750633 8.845718 4.820469 5.595286 28 C 4.865376 8.866258 10.773881 3.501932 7.877982 29 C 4.202123 7.787285 9.924609 3.501710 6.886888 30 C 5.056138 8.789467 10.841436 2.586251 7.931252 31 C 6.448595 9.943004 12.020587 1.159574 9.251068 32 H 3.318619 4.916824 5.905591 10.905130 2.132806 33 H 3.018514 2.715309 4.196019 9.465832 2.150647 34 H 3.978302 3.295412 3.911179 11.034939 2.194117 35 H 2.728103 5.317585 7.084679 9.208042 2.809797 36 H 4.013434 5.452044 6.765692 10.960106 2.750839 37 H 3.219111 6.383889 7.831062 10.050992 3.485424 38 H 3.790416 2.022741 4.123667 9.717745 1.926987 39 H 5.191803 3.546975 4.890722 11.395385 2.708296 40 H 7.568830 5.763590 5.187841 15.011308 4.704377 41 H 7.498609 5.172446 5.592285 13.846214 4.699437 42 H 6.387237 3.221637 2.148650 13.042056 3.915850 43 H 3.348734 7.281986 8.627175 7.722345 5.747019 44 H 7.239856 2.096559 2.144286 12.326584 4.891221 45 H 4.094962 8.303562 9.956763 5.620073 7.044634 46 H 2.439097 6.067719 8.220552 5.636901 4.839942 47 H 5.828568 9.780600 11.619371 3.483845 8.844228 48 H 4.828670 7.987438 10.189895 3.483535 7.230756 11 12 13 14 15 11 C 0.000000 12 C 2.538276 0.000000 13 C 2.516120 2.524394 0.000000 14 C 1.526016 3.890852 3.054008 0.000000 15 C 1.500162 2.876505 3.848267 2.482254 0.000000 16 C 3.166279 3.065147 1.390058 3.838593 4.484044 17 C 3.538530 3.649036 1.392207 3.573177 4.871470 18 C 3.660007 4.401073 5.861165 4.259253 2.213813 19 C 4.436981 4.368962 2.443194 4.849792 5.816368 20 C 4.712586 4.803902 2.431752 4.633059 6.126362 21 C 4.793265 2.523243 3.432191 5.994419 5.377006 22 C 3.901932 4.473844 6.137239 4.769719 2.429266 23 C 5.049946 5.066275 2.783863 5.155738 6.497179 24 C 4.919919 5.544814 6.994125 5.289981 3.574090 25 C 5.581894 3.464060 3.998272 6.491639 6.157173 26 C 6.148153 6.642020 8.275870 6.582183 4.716048 27 C 5.193920 5.856719 7.018416 5.293096 4.109245 28 C 7.334849 7.787588 9.377967 7.640673 5.960126 29 C 6.552309 7.127246 8.284388 6.557515 5.490952 30 C 7.512503 8.004001 9.386088 7.633868 6.288031 31 C 8.884209 9.333568 10.683952 8.931742 7.696451 32 H 1.090410 2.802033 2.632182 2.152568 2.108892 33 H 2.846995 1.088497 3.443979 4.169453 2.625631 34 H 2.715794 1.085477 2.893246 4.193736 3.015363 35 H 2.153254 4.161432 3.517022 1.086995 2.720450 36 H 2.163791 4.222168 2.678622 1.088683 3.432373 37 H 2.157602 4.687469 3.994298 1.088449 2.727163 38 H 3.217883 2.428081 2.676729 3.756312 3.736717 39 H 3.718467 3.897176 2.125198 3.561220 4.885825 40 H 5.153878 5.039867 3.415772 5.640477 6.466075 41 H 5.587762 5.716840 3.414000 5.323777 6.974827 42 H 4.944723 2.859080 3.758419 6.230463 5.516980 43 H 4.933376 5.329917 7.130601 5.814580 3.485183 44 H 6.436078 4.443706 4.779873 7.212158 7.011220 45 H 6.334657 6.773289 8.533476 6.910931 4.843338 46 H 4.540147 5.301664 6.187135 4.506335 3.702326 47 H 8.272173 8.666248 10.353253 8.623784 6.853525 48 H 7.012330 7.592102 8.541486 6.864714 6.119755 16 17 18 19 20 16 C 0.000000 17 C 2.366274 0.000000 18 C 6.619035 6.743652 0.000000 19 C 1.380351 2.780327 7.973319 0.000000 20 C 2.749455 1.388173 8.081399 2.420981 0.000000 21 C 3.410947 4.182110 6.837009 4.138413 4.803955 22 C 6.631855 7.218655 1.368580 7.985833 8.492447 23 C 2.357773 2.379777 8.595397 1.383271 1.382083 24 C 7.888213 7.715404 1.466497 9.231525 9.083689 25 C 4.525841 4.135303 7.347748 5.119612 4.765893 26 C 9.090154 9.062562 2.502853 10.451081 10.430075 27 C 8.092425 7.500819 2.474473 9.379719 8.864991 28 C 10.282514 10.052039 3.768516 11.633369 11.429454 29 C 9.408318 8.663567 3.750609 10.677063 10.014733 30 C 10.429840 9.878043 4.258801 11.740736 11.245799 31 C 11.772746 11.092718 5.685458 13.067591 12.448299 32 H 2.762514 3.831069 4.305352 3.980809 4.797322 33 H 4.117830 4.453439 3.631474 5.440120 5.703984 34 H 2.948165 4.200713 4.651663 4.234451 5.202657 35 H 4.557484 3.782312 4.045260 5.572655 4.940350 36 H 3.380818 2.936853 5.318459 4.155765 3.786751 37 H 4.559821 4.568874 4.300742 5.513342 5.517287 38 H 3.949192 2.842183 4.895810 4.994587 4.150749 39 H 3.343331 1.079621 6.517605 3.859906 2.142434 40 H 2.146503 3.859162 8.638094 1.078886 3.402940 41 H 3.828933 2.159408 8.837478 3.391526 1.079593 42 H 3.353571 4.695465 7.066287 4.017768 5.210555 43 H 7.544210 8.250287 2.210310 8.889876 9.512503 44 H 5.393350 4.648213 8.085634 5.858484 5.160370 45 H 9.206146 9.448441 2.733131 10.574090 10.794121 46 H 7.339121 6.553506 2.660359 8.577752 7.901962 47 H 11.206796 11.074441 4.640878 12.568409 12.452199 48 H 9.751077 8.751519 4.615183 10.961381 10.064400 21 22 23 24 25 21 C 0.000000 22 C 6.794601 0.000000 23 C 4.761424 8.801134 0.000000 24 C 7.896991 2.531793 9.738284 0.000000 25 C 2.087192 7.657345 5.202127 8.123184 0.000000 26 C 8.912102 3.017740 11.033353 1.399114 9.211230 27 C 8.142902 3.764972 9.692614 1.398731 8.033481 28 C 9.995662 4.397478 12.129862 2.417563 10.092396 29 C 9.313976 4.943836 10.918843 2.418325 9.025730 30 C 10.182045 5.202124 12.082415 2.792497 10.011515 31 C 11.437411 6.605329 13.347366 4.219173 11.124971 32 H 4.767325 4.221243 4.829638 5.677526 5.908299 33 H 3.238241 3.781115 6.088280 4.662732 3.880067 34 H 2.642304 4.406651 5.187402 5.938127 4.126742 35 H 6.316204 4.846662 5.701287 4.826434 6.494257 36 H 5.972404 5.788612 4.296452 6.344347 6.424828 37 H 6.863798 4.692699 5.909485 5.329463 7.510084 38 H 3.744391 5.590556 5.040062 5.600085 3.221368 39 H 4.667907 7.183009 3.362953 7.319128 4.212922 40 H 4.590192 8.503093 2.156423 9.959864 5.817812 41 H 5.634974 9.354039 2.137044 9.740893 5.273593 42 H 1.077114 6.822631 4.896020 8.239064 3.143603 43 H 7.510575 1.076283 9.768503 2.937854 8.441209 44 H 3.128074 8.504523 5.727133 8.733168 1.077064 45 H 9.000011 2.719131 11.276589 2.156635 9.517326 46 H 7.567177 4.027401 8.792745 2.139492 7.355879 47 H 10.826274 5.055291 13.115524 3.397025 10.980711 48 H 9.688227 5.882219 11.070205 3.398094 9.187746 26 27 28 29 30 26 C 0.000000 27 C 2.409096 0.000000 28 C 1.381126 2.782172 0.000000 29 C 2.782993 1.382010 2.421670 0.000000 30 C 2.404923 2.404244 1.399017 1.397783 0.000000 31 C 3.708784 3.708928 2.447011 2.446681 1.426677 32 H 6.798918 6.118390 8.060081 7.492803 8.367517 33 H 5.703007 5.017536 6.813030 6.248727 7.052791 34 H 6.926405 6.457334 8.164233 7.769342 8.540759 35 H 6.178757 4.575800 7.104278 5.757559 6.927791 36 H 7.654303 6.269014 8.695229 7.498597 8.630899 37 H 6.517388 5.458576 7.590731 6.699267 7.673550 38 H 6.893397 5.306129 7.759682 6.384559 7.541375 39 H 8.694887 6.926978 9.576569 7.997709 9.270358 40 H 11.122680 10.213479 12.353347 11.538115 12.548123 41 H 11.112813 9.389134 12.037404 10.459160 11.743924 42 H 9.189225 8.638914 10.351636 9.865053 10.663624 43 H 2.908092 4.307773 4.241080 5.305477 5.281291 44 H 9.824012 8.504061 10.603866 9.388681 10.407349 45 H 1.080621 3.394007 2.125334 3.863552 3.378814 46 H 3.383141 1.079585 3.861669 2.140835 3.386959 47 H 2.140117 3.862378 1.080218 3.399824 2.152151 48 H 3.863337 2.141622 3.399978 1.080356 2.150882 31 32 33 34 35 31 C 0.000000 32 H 9.764244 0.000000 33 H 8.371101 3.318625 0.000000 34 H 9.910784 2.561178 1.772614 0.000000 35 H 8.163240 3.051395 4.246438 4.686719 0.000000 36 H 9.900106 2.502384 4.719998 4.512772 1.770725 37 H 8.970865 2.478119 4.894917 4.821612 1.768287 38 H 8.714305 4.021780 2.545182 3.482325 3.454638 39 H 10.416906 4.278812 4.488000 4.651799 3.448859 40 H 13.901414 4.516185 6.118423 4.701594 6.455626 41 H 12.881938 5.766362 6.551580 6.204083 5.486731 42 H 11.964953 4.685948 3.630210 2.540512 6.708261 43 H 6.614181 5.154577 4.596369 5.166528 5.904795 44 H 11.433579 6.842565 4.767268 5.174722 7.103009 45 H 4.570259 6.834452 5.858543 6.893902 6.665181 46 H 4.584525 5.546380 4.580449 6.000743 3.685697 47 H 2.667771 8.937526 7.673812 8.976855 8.131853 48 H 2.667351 8.015422 6.768627 8.332105 5.953058 36 37 38 39 40 36 H 0.000000 37 H 1.767678 0.000000 38 H 3.935562 4.792843 0.000000 39 H 3.062276 4.609421 2.380732 0.000000 40 H 4.977121 6.181371 5.966348 4.938713 0.000000 41 H 4.436844 6.201843 4.705441 2.493247 4.286163 42 H 6.206875 6.988937 4.556941 5.337520 4.234201 43 H 6.830280 5.665700 6.565652 8.234462 9.341342 44 H 7.102168 8.264603 3.738220 4.568636 6.585421 45 H 7.989897 6.770161 7.381744 9.192363 11.158651 46 H 5.410939 4.802536 4.451553 5.925559 9.461349 47 H 9.690531 8.521856 8.767162 10.624955 13.251760 48 H 7.718450 7.075261 6.510439 7.982135 11.878114 41 42 43 44 45 41 H 0.000000 42 H 6.127804 0.000000 43 H 10.392918 7.469127 0.000000 44 H 5.467774 4.156336 9.292072 0.000000 45 H 11.550242 9.157886 2.244048 10.207202 0.000000 46 H 8.378984 8.122336 4.776638 7.799102 4.282110 47 H 13.082080 11.137429 4.688571 11.499755 2.448235 48 H 10.402816 10.324279 6.323713 9.442747 4.943875 46 47 48 46 H 0.000000 47 H 4.941886 0.000000 48 H 2.473588 4.291381 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900891 0.0620268 0.0603178 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3740302795 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3342143908 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125083.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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1108. Iteration 1 A*A^-1 deviation from orthogonality is 2.92D-15 for 3305 2785. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1108. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 3326 2775. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55927188 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 0.000000554 -0.000003297 -0.000002020 2 9 0.000000391 -0.000003315 -0.000000833 3 9 0.000000153 0.000000027 -0.000000500 4 8 -0.000000219 0.000001343 0.000000685 5 7 -0.000000531 -0.000001779 0.000003104 6 7 0.000000195 0.000000075 -0.000001325 7 7 -0.000000743 -0.000000185 0.000003820 8 7 -0.000000830 -0.000002325 0.000005109 9 7 -0.000000425 0.000004791 0.000000363 10 6 0.000000073 -0.000000345 -0.000000032 11 6 0.000000438 -0.000000542 -0.000001790 12 6 -0.000000150 -0.000001829 0.000001308 13 6 0.000000006 -0.000000184 -0.000000103 14 6 0.000000631 0.000000982 -0.000003105 15 6 0.000000586 -0.000001006 -0.000001803 16 6 0.000000185 -0.000001740 -0.000000536 17 6 -0.000000129 0.000001412 0.000000155 18 6 0.000000240 -0.000000617 -0.000001544 19 6 0.000000346 -0.000001687 -0.000000648 20 6 -0.000000118 0.000001508 0.000000038 21 6 -0.000000709 -0.000002770 0.000003657 22 6 0.000000545 -0.000002514 -0.000001596 23 6 0.000000005 -0.000000046 -0.000000472 24 6 0.000000234 0.000000503 -0.000001007 25 6 -0.000001230 -0.000000435 0.000005240 26 6 0.000000203 -0.000000205 -0.000001026 27 6 -0.000000035 0.000002327 -0.000000615 28 6 0.000000085 0.000000906 -0.000000666 29 6 -0.000000214 0.000003400 -0.000000193 30 6 -0.000000118 0.000002733 -0.000000339 31 6 -0.000000239 0.000003888 0.000000101 32 1 0.000000634 -0.000001795 -0.000002379 33 1 -0.000000251 -0.000001615 0.000001647 34 1 0.000000039 -0.000003169 0.000000766 35 1 0.000000405 0.000002199 -0.000002574 36 1 0.000000607 0.000001340 -0.000003175 37 1 0.000000898 0.000000740 -0.000004426 38 1 -0.000000500 0.000001448 0.000001907 39 1 -0.000000270 0.000002607 0.000000482 40 1 0.000000403 -0.000002906 -0.000001021 41 1 -0.000000245 0.000002774 0.000000235 42 1 -0.000000339 -0.000004165 0.000003013 43 1 0.000000656 -0.000003400 -0.000001622 44 1 -0.000001346 0.000000426 0.000006206 45 1 0.000000385 -0.000001601 -0.000001325 46 1 -0.000000063 0.000002836 -0.000000530 47 1 0.000000149 0.000000370 -0.000000710 48 1 -0.000000339 0.000004837 0.000000076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006206 RMS 0.000001820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000151 RMS 0.000000040 Search for a local minimum. Step number 83 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 83 DE= -2.14D-11 DEPred=-2.12D-11 R= 1.01D+00 Trust test= 1.01D+00 RLast= 7.19D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 ITU= 1 1 0 Eigenvalues --- 0.00097 0.00210 0.00289 0.00388 0.00624 Eigenvalues --- 0.00832 0.00990 0.01274 0.01461 0.01610 Eigenvalues --- 0.01757 0.01873 0.01944 0.02122 0.02125 Eigenvalues --- 0.02180 0.02187 0.02200 0.02229 0.02236 Eigenvalues --- 0.02242 0.02244 0.02256 0.02282 0.02286 Eigenvalues --- 0.02306 0.02316 0.02321 0.02335 0.02507 Eigenvalues --- 0.02544 0.02591 0.03259 0.03356 0.04052 Eigenvalues --- 0.04798 0.04999 0.05219 0.05365 0.05651 Eigenvalues --- 0.05673 0.05746 0.06036 0.06497 0.06565 Eigenvalues --- 0.07602 0.08313 0.08516 0.09436 0.12527 Eigenvalues --- 0.14647 0.15344 0.15581 0.15941 0.15989 Eigenvalues --- 0.16000 0.16002 0.16005 0.16009 0.16011 Eigenvalues --- 0.16030 0.16057 0.16096 0.16496 0.17255 Eigenvalues --- 0.18184 0.19939 0.20673 0.21817 0.22124 Eigenvalues --- 0.22736 0.22863 0.23045 0.23972 0.24039 Eigenvalues --- 0.24308 0.24668 0.24770 0.24972 0.25082 Eigenvalues --- 0.25290 0.25856 0.26664 0.27307 0.28038 Eigenvalues --- 0.28775 0.29497 0.30034 0.30723 0.32223 Eigenvalues --- 0.33306 0.33827 0.34212 0.34669 0.34952 Eigenvalues --- 0.35013 0.35070 0.35360 0.35529 0.35865 Eigenvalues --- 0.35935 0.35951 0.35995 0.36029 0.36056 Eigenvalues --- 0.36139 0.36324 0.36474 0.36515 0.36938 Eigenvalues --- 0.37599 0.41555 0.42309 0.42754 0.43029 Eigenvalues --- 0.43563 0.45051 0.45520 0.46494 0.46614 Eigenvalues --- 0.47098 0.47400 0.47890 0.48235 0.48351 Eigenvalues --- 0.48574 0.49599 0.50194 0.51992 0.53017 Eigenvalues --- 0.53600 0.53952 0.56006 0.57522 0.62125 Eigenvalues --- 0.65556 0.66674 1.28657 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-2.82786907D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.58560 0.41440 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000883 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29424 -0.00000 -0.00000 -0.00000 -0.00000 3.29424 R2 3.23197 0.00000 0.00000 -0.00000 -0.00000 3.23197 R3 2.55482 -0.00000 -0.00000 0.00000 -0.00000 2.55482 R4 2.53272 -0.00000 -0.00000 -0.00000 -0.00000 2.53272 R5 2.65782 -0.00000 -0.00000 -0.00000 -0.00000 2.65782 R6 1.83609 0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55153 0.00000 0.00000 -0.00000 -0.00000 2.55153 R8 2.73095 0.00000 -0.00000 -0.00000 -0.00000 2.73095 R9 2.53005 0.00000 -0.00000 0.00000 0.00000 2.53005 R10 2.44772 -0.00000 -0.00000 0.00000 0.00000 2.44772 R11 2.59991 -0.00000 -0.00000 0.00000 -0.00000 2.59991 R12 2.49500 0.00000 0.00000 -0.00000 0.00000 2.49500 R13 2.49655 -0.00000 -0.00000 0.00000 -0.00000 2.49655 R14 2.55513 -0.00000 -0.00000 0.00000 -0.00000 2.55513 R15 2.19128 -0.00000 -0.00000 -0.00000 -0.00000 2.19128 R16 2.93565 -0.00000 -0.00000 -0.00000 -0.00000 2.93565 R17 2.91671 -0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88452 0.00000 0.00000 0.00000 0.00000 2.88452 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83490 -0.00000 -0.00000 0.00000 -0.00000 2.83490 R21 2.06058 -0.00000 -0.00000 0.00000 0.00000 2.06058 R22 2.05696 -0.00000 0.00000 -0.00000 0.00000 2.05696 R23 2.05125 -0.00000 -0.00000 0.00000 0.00000 2.05125 R24 2.62683 0.00000 -0.00000 0.00000 0.00000 2.62683 R25 2.63089 0.00000 -0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 -0.00000 -0.00000 0.00000 0.00000 2.05412 R27 2.05731 -0.00000 -0.00000 -0.00000 -0.00000 2.05731 R28 2.05687 -0.00000 -0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 -0.00000 -0.00000 -0.00000 2.60848 R30 2.62327 0.00000 0.00000 -0.00000 0.00000 2.62327 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58624 0.00000 0.00000 -0.00000 0.00000 2.58624 R33 2.77128 0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61400 0.00000 0.00000 0.00000 0.00000 2.61400 R35 2.03880 -0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 -0.00000 0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 0.00000 0.00000 -0.00000 0.00000 2.04013 R38 2.03545 -0.00000 -0.00000 0.00000 -0.00000 2.03545 R39 2.03388 0.00000 0.00000 -0.00000 0.00000 2.03388 R40 2.64394 -0.00000 0.00000 -0.00000 -0.00000 2.64394 R41 2.64322 -0.00000 -0.00000 0.00000 -0.00000 2.64322 R42 2.03536 -0.00000 -0.00000 0.00000 0.00000 2.03536 R43 2.60995 0.00000 0.00000 -0.00000 -0.00000 2.60995 R44 2.04208 0.00000 0.00000 -0.00000 -0.00000 2.04208 R45 2.61162 -0.00000 -0.00000 0.00000 -0.00000 2.61162 R46 2.04012 -0.00000 -0.00000 0.00000 -0.00000 2.04012 R47 2.64376 0.00000 0.00000 0.00000 0.00000 2.64376 R48 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64143 0.00000 0.00000 0.00000 0.00000 2.64143 R50 2.04158 -0.00000 -0.00000 0.00000 0.00000 2.04158 R51 2.69603 0.00000 0.00000 0.00000 0.00000 2.69603 A1 1.56030 -0.00000 -0.00000 0.00000 -0.00000 1.56030 A2 1.86446 -0.00000 -0.00000 -0.00000 -0.00000 1.86446 A3 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A4 1.91283 -0.00000 -0.00000 0.00000 0.00000 1.91283 A5 2.26839 -0.00000 0.00000 -0.00000 -0.00000 2.26839 A6 1.95332 -0.00000 -0.00000 -0.00000 -0.00000 1.95332 A7 1.79044 -0.00000 -0.00000 0.00000 -0.00000 1.79044 A8 1.79170 0.00000 0.00000 -0.00000 0.00000 1.79170 A9 1.87202 0.00000 0.00000 0.00000 0.00000 1.87202 A10 1.89700 0.00000 -0.00000 -0.00000 -0.00000 1.89700 A11 1.92941 -0.00000 0.00000 0.00000 0.00000 1.92941 A12 1.92145 -0.00000 -0.00000 -0.00000 -0.00000 1.92145 A13 1.91215 0.00000 0.00000 -0.00000 -0.00000 1.91215 A14 1.93090 -0.00000 0.00000 0.00000 0.00000 1.93090 A15 1.93901 0.00000 0.00000 0.00000 0.00000 1.93901 A16 1.94823 -0.00000 -0.00000 0.00000 0.00000 1.94823 A17 1.85396 -0.00000 -0.00000 -0.00000 -0.00000 1.85396 A18 1.92368 0.00000 0.00000 -0.00000 -0.00000 1.92368 A19 1.91271 -0.00000 0.00000 0.00000 0.00000 1.91271 A20 1.88398 0.00000 -0.00000 -0.00000 -0.00000 1.88398 A21 1.92838 0.00000 0.00000 -0.00000 0.00000 1.92838 A22 1.90165 -0.00000 0.00000 0.00000 0.00000 1.90165 A23 1.88102 -0.00000 -0.00000 0.00000 0.00000 1.88102 A24 1.89118 -0.00000 -0.00000 -0.00000 -0.00000 1.89118 A25 1.95426 -0.00000 -0.00000 -0.00000 -0.00000 1.95426 A26 1.90677 0.00000 -0.00000 -0.00000 -0.00000 1.90677 A27 2.13823 0.00000 -0.00000 0.00000 0.00000 2.13823 A28 2.11114 -0.00000 0.00000 -0.00000 -0.00000 2.11114 A29 2.03381 -0.00000 -0.00000 -0.00000 -0.00000 2.03381 A30 1.91715 -0.00000 -0.00000 -0.00000 -0.00000 1.91715 A31 1.93000 -0.00000 -0.00000 -0.00000 -0.00000 1.93000 A32 1.92166 0.00000 0.00000 -0.00000 -0.00000 1.92166 A33 1.90157 0.00000 -0.00000 0.00000 0.00000 1.90157 A34 1.89802 0.00000 0.00000 0.00000 0.00000 1.89802 A35 1.89490 0.00000 0.00000 0.00000 0.00000 1.89490 A36 1.98687 0.00000 0.00000 0.00000 0.00000 1.98687 A37 2.11705 -0.00000 -0.00000 0.00000 -0.00000 2.11705 A38 2.17925 -0.00000 0.00000 -0.00000 0.00000 2.17925 A39 2.07531 0.00000 -0.00000 0.00000 -0.00000 2.07531 A40 2.04814 -0.00000 0.00000 0.00000 0.00000 2.04814 A41 2.15970 -0.00000 0.00000 -0.00000 -0.00000 2.15970 A42 2.12927 0.00000 0.00000 0.00000 0.00000 2.12927 A43 2.06000 -0.00000 -0.00000 -0.00000 -0.00000 2.06000 A44 2.09390 0.00000 -0.00000 0.00000 0.00000 2.09390 A45 2.00005 0.00000 -0.00000 0.00000 0.00000 2.00005 A46 2.07569 0.00000 0.00000 -0.00000 0.00000 2.07569 A47 2.20744 -0.00000 -0.00000 0.00000 -0.00000 2.20744 A48 2.04397 0.00000 0.00000 0.00000 0.00000 2.04397 A49 2.11345 0.00000 0.00000 0.00000 0.00000 2.11345 A50 2.12576 -0.00000 -0.00000 -0.00000 -0.00000 2.12576 A51 2.06680 -0.00000 -0.00000 0.00000 -0.00000 2.06680 A52 2.12230 0.00000 0.00000 -0.00000 0.00000 2.12230 A53 2.09408 0.00000 0.00000 -0.00000 0.00000 2.09408 A54 1.92593 0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000056 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-6.295100D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746895 -1.564141 2.599606 2 9 0 -3.557589 -0.955795 1.729741 3 9 0 -6.923196 -0.957230 -1.512976 4 8 0 -0.782837 0.323467 -1.210059 5 7 0 -2.190893 1.985918 0.815872 6 7 0 1.565308 -1.041177 0.233485 7 7 0 -1.983107 2.729341 -0.291927 8 7 0 -3.806814 3.454484 0.811429 9 7 0 8.667522 0.760248 -1.745540 10 6 0 -1.504053 -0.181393 -0.113206 11 6 0 -0.862956 -1.542772 0.272726 12 6 0 -1.381212 0.814033 1.059952 13 6 0 -2.968623 -0.393993 -0.487099 14 6 0 -0.774577 -2.470509 -0.935669 15 6 0 0.493554 -1.360729 0.886915 16 6 0 -3.929622 -0.773391 0.442846 17 6 0 -3.407213 -0.212912 -1.795949 18 6 0 2.658496 -0.932436 1.061724 19 6 0 -5.260532 -0.969385 0.133604 20 6 0 -4.733927 -0.399057 -2.159551 21 6 0 -3.286701 2.421449 1.449923 22 6 0 2.399191 -1.179565 2.382595 23 6 0 -5.637089 -0.774506 -1.183084 24 6 0 3.955953 -0.572926 0.480372 25 6 0 -2.977214 3.597037 -0.246715 26 6 0 5.120946 -0.527837 1.253858 27 6 0 4.037521 -0.266497 -0.881941 28 6 0 6.333096 -0.184626 0.687810 29 6 0 5.244964 0.077332 -1.459708 30 6 0 6.401456 0.120438 -0.675829 31 6 0 7.651542 0.473574 -1.265734 32 1 0 -1.516170 -1.984541 1.025816 33 1 0 -0.338941 1.115951 1.145640 34 1 0 -1.705540 0.376919 1.999101 35 1 0 -0.101743 -2.047491 -1.677227 36 1 0 -1.756318 -2.606984 -1.385993 37 1 0 -0.393788 -3.444145 -0.632762 38 1 0 -1.027180 1.259498 -1.300515 39 1 0 -2.679512 0.075266 -2.539580 40 1 0 -5.971724 -1.259372 0.891304 41 1 0 -5.066858 -0.257709 -3.176752 42 1 0 -3.654069 1.967734 2.355107 43 1 0 3.073914 -1.158360 3.220858 44 1 0 -3.099274 4.356406 -1.000721 45 1 0 5.085786 -0.767049 2.307083 46 1 0 3.137977 -0.301418 -1.477847 47 1 0 7.227709 -0.153453 1.292430 48 1 0 5.299042 0.313121 -2.512632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433434 0.000000 3 F 8.724217 4.673598 0.000000 4 O 4.518484 4.240069 6.279805 0.000000 5 N 4.941176 3.369969 6.039896 2.975022 0.000000 6 N 2.557699 5.337616 8.666710 3.075688 4.859168 7 N 5.852167 4.488470 6.283808 2.841098 1.350211 8 N 7.008598 4.511759 5.880300 4.799387 2.183554 9 N 9.328420 12.824809 15.686756 9.475590 11.223559 10 C 3.786570 2.865861 5.650521 1.406457 2.456048 11 C 2.829567 3.119052 6.344927 2.384936 3.809209 12 C 3.543316 2.884012 6.361676 2.398260 1.445155 13 C 4.970118 2.361542 4.124113 2.411447 2.822511 14 C 3.954055 4.140522 6.358366 2.807430 4.993354 15 C 1.743236 4.157654 7.805797 2.977077 4.290844 16 C 5.210250 1.351952 3.580576 3.719872 3.282699 17 C 6.197043 3.606241 3.605027 2.741955 3.624347 18 C 2.533447 6.251921 9.921619 4.310576 5.665139 19 C 6.521049 2.334063 2.340048 4.850428 4.315320 20 C 7.351626 4.101257 2.350004 4.127309 4.583477 21 C 5.785896 3.399626 5.780859 4.212643 1.338844 22 C 1.710285 5.996626 10.106028 5.029072 5.791698 23 C 7.462407 3.583536 1.340257 4.976950 4.846858 24 C 3.971362 7.626325 11.066934 5.110500 6.666630 25 C 6.971965 4.997148 6.157559 4.057040 2.084010 26 C 4.692259 8.702103 12.365319 6.453701 7.744274 27 C 4.963192 8.061124 11.000575 4.867399 6.837330 28 C 6.063305 9.975268 13.459928 7.382179 8.796934 29 C 6.277348 9.419389 12.212178 6.037988 8.007056 30 C 6.748359 10.301827 13.394348 7.206989 8.918164 31 C 8.171126 11.690192 14.646888 8.435899 10.173190 32 H 2.788371 2.391907 6.061086 3.296030 4.032849 33 H 3.236658 3.872080 7.397211 2.524756 2.072514 34 H 3.184770 2.297557 6.429508 3.339603 2.055353 35 H 4.386926 4.974144 6.909984 2.510693 5.181552 36 H 4.820643 3.959646 5.425352 3.092921 5.111928 37 H 3.909447 4.667220 7.042208 3.831388 5.900314 38 H 5.131396 4.526913 6.302542 0.971617 2.522103 39 H 6.390552 4.478974 4.486515 2.329508 3.892094 40 H 6.939093 2.573554 2.603296 5.817702 4.983200 41 H 8.298964 5.180626 2.589107 4.749577 5.407964 42 H 5.648222 2.991223 5.848476 4.863948 2.123785 43 H 2.442464 6.800096 11.063085 6.058330 6.587005 44 H 7.925166 5.990406 6.566546 4.655566 3.121599 45 H 4.421188 8.664692 12.603359 6.928221 7.921653 46 H 4.892584 7.453016 10.082586 3.979319 6.236177 47 H 6.760156 10.823939 14.448684 8.405876 9.670268 48 H 7.097967 9.901908 12.328674 6.219812 8.365184 6 7 8 9 10 6 N 0.000000 7 N 5.204239 0.000000 8 N 7.028846 2.251474 0.000000 9 N 7.589672 10.928230 13.015608 0.000000 10 C 3.206306 2.955301 4.401961 10.344668 0.000000 11 C 2.479839 4.452473 5.824867 10.010360 1.553481 12 C 3.578663 2.420384 3.594063 10.433155 1.543458 13 C 4.636228 3.280936 4.147230 11.760774 1.526420 14 C 2.980767 5.377117 6.881305 10.012339 2.539416 15 C 1.295276 4.924650 6.456402 8.845458 2.526165 16 C 5.505433 4.074057 4.245688 12.877465 2.557936 17 C 5.434205 3.598195 4.517510 12.113992 2.540597 18 C 1.375815 6.065102 7.817157 6.845021 4.389914 19 C 6.826948 4.960158 4.705674 14.160279 3.846164 20 C 6.768995 4.565292 4.953387 13.457868 3.829750 21 C 6.083707 2.197316 1.321118 12.484952 3.520794 22 C 2.309370 6.452685 7.903003 7.752184 4.739270 23 C 7.345223 5.140300 5.021190 14.397698 4.310267 24 C 2.448550 6.839141 8.751582 5.378747 5.506115 25 C 6.509848 1.320299 1.352119 12.078647 4.057654 26 C 3.734601 7.966569 9.785679 4.820140 6.773441 27 C 2.820664 6.750639 8.845722 4.820469 5.595288 28 C 4.865377 8.866246 10.773865 3.501932 7.877978 29 C 4.202123 7.787290 9.924612 3.501710 6.886890 30 C 5.056138 8.789463 10.841429 2.586251 7.931250 31 C 6.448595 9.943000 12.020580 1.159574 9.251067 32 H 3.318619 4.916824 5.905591 10.905131 2.132806 33 H 3.018508 2.715309 4.196019 9.465824 2.150647 34 H 3.978297 3.295412 3.911179 11.034931 2.194117 35 H 2.728103 5.317585 7.084680 9.208044 2.809797 36 H 4.013434 5.452043 6.765692 10.960108 2.750839 37 H 3.219114 6.383889 7.831062 10.050997 3.485424 38 H 3.790415 2.022742 4.123668 9.717743 1.926987 39 H 5.191804 3.546976 4.890725 11.395389 2.708296 40 H 7.568830 5.763587 5.187838 15.011307 4.704377 41 H 7.498610 5.172446 5.592287 13.846219 4.699438 42 H 6.387231 3.221637 2.148650 13.042045 3.915851 43 H 3.348734 7.281987 8.627172 7.722345 5.747019 44 H 7.239854 2.096559 2.144287 12.326581 4.891220 45 H 4.094963 8.303544 9.956739 5.620074 7.044627 46 H 2.439096 6.067735 8.220566 5.636901 4.839949 47 H 5.828568 9.780584 11.619349 3.483845 8.844222 48 H 4.828670 7.987449 10.189905 3.483535 7.230760 11 12 13 14 15 11 C 0.000000 12 C 2.538276 0.000000 13 C 2.516120 2.524394 0.000000 14 C 1.526016 3.890852 3.054009 0.000000 15 C 1.500162 2.876504 3.848267 2.482253 0.000000 16 C 3.166280 3.065147 1.390058 3.838596 4.484043 17 C 3.538529 3.649036 1.392207 3.573178 4.871471 18 C 3.660007 4.401068 5.861164 4.259254 2.213813 19 C 4.436982 4.368962 2.443194 4.849795 5.816368 20 C 4.712586 4.803902 2.431752 4.633061 6.126362 21 C 4.793264 2.523243 3.432192 5.994420 5.377004 22 C 3.901931 4.473842 6.137238 4.769719 2.429266 23 C 5.049946 5.066276 2.783863 5.155741 6.497178 24 C 4.919919 5.544808 6.994124 5.289983 3.574090 25 C 5.581894 3.464060 3.998271 6.491639 6.157173 26 C 6.148154 6.642008 8.275867 6.582188 4.716049 27 C 5.193920 5.856719 7.018419 5.293094 4.109245 28 C 7.334849 7.787577 9.377964 7.640678 5.960127 29 C 6.552309 7.127245 8.284391 6.557514 5.490953 30 C 7.512504 8.003995 9.386088 7.633871 6.288031 31 C 8.884210 9.333561 10.683953 8.931745 7.696451 32 H 1.090410 2.802034 2.632180 2.152568 2.108892 33 H 2.846995 1.088497 3.443980 4.169452 2.625630 34 H 2.715794 1.085477 2.893246 4.193736 3.015360 35 H 2.153254 4.161431 3.517025 1.086995 2.720449 36 H 2.163791 4.222168 2.678623 1.088683 3.432373 37 H 2.157602 4.687469 3.994299 1.088449 2.727163 38 H 3.217883 2.428081 2.676729 3.756311 3.736718 39 H 3.718466 3.897177 2.125198 3.561219 4.885826 40 H 5.153879 5.039866 3.415772 5.640481 6.466074 41 H 5.587761 5.716841 3.414000 5.323778 6.974827 42 H 4.944723 2.859080 3.758421 6.230465 5.516977 43 H 4.933376 5.329915 7.130600 5.814580 3.485183 44 H 6.436077 4.443705 4.779871 7.212158 7.011220 45 H 6.334657 6.773272 8.533471 6.910939 4.843338 46 H 4.540147 5.301672 6.187141 4.506329 3.702326 47 H 8.272174 8.666233 10.353249 8.623791 6.853525 48 H 7.012330 7.592105 8.541491 6.864711 6.119755 16 17 18 19 20 16 C 0.000000 17 C 2.366274 0.000000 18 C 6.619033 6.743652 0.000000 19 C 1.380350 2.780327 7.973317 0.000000 20 C 2.749455 1.388173 8.081400 2.420981 0.000000 21 C 3.410946 4.182112 6.837003 4.138413 4.803958 22 C 6.631852 7.218655 1.368580 7.985831 8.492446 23 C 2.357773 2.379777 8.595396 1.383271 1.382083 24 C 7.888212 7.715405 1.466497 9.231524 9.083691 25 C 4.525839 4.135303 7.347745 5.119609 4.765893 26 C 9.090149 9.062560 2.502853 10.451078 10.430074 27 C 8.092427 7.500824 2.474473 9.379722 8.864996 28 C 10.282510 10.052038 3.768516 11.633366 11.429454 29 C 9.408319 8.663572 3.750609 10.677065 10.014739 30 C 10.429839 9.878046 4.258801 11.740736 11.245802 31 C 11.772745 11.092721 5.685458 13.067591 12.448302 32 H 2.762514 3.831067 4.305352 3.980808 4.797320 33 H 4.117830 4.453439 3.631468 5.440120 5.703984 34 H 2.948166 4.200714 4.651656 4.234452 5.202658 35 H 4.557488 3.782316 4.045259 5.572659 4.940354 36 H 3.380823 2.936852 5.318460 4.155770 3.786751 37 H 4.559823 4.568874 4.300745 5.513344 5.517287 38 H 3.949192 2.842183 4.895810 4.994586 4.150749 39 H 3.343331 1.079621 6.517606 3.859906 2.142434 40 H 2.146503 3.859162 8.638092 1.078886 3.402940 41 H 3.828933 2.159408 8.837479 3.391526 1.079593 42 H 3.353571 4.695468 7.066280 4.017769 5.210559 43 H 7.544207 8.250287 2.210310 8.889873 9.512503 44 H 5.393347 4.648213 8.085632 5.858480 5.160369 45 H 9.206139 9.448437 2.733131 10.574084 10.794118 46 H 7.339127 6.553514 2.660359 8.577757 7.901970 47 H 11.206790 11.074439 4.640878 12.568405 12.452197 48 H 9.751081 8.751527 4.615183 10.961386 10.064408 21 22 23 24 25 21 C 0.000000 22 C 6.794596 0.000000 23 C 4.761425 8.801132 0.000000 24 C 7.896984 2.531793 9.738284 0.000000 25 C 2.087192 7.657344 5.202125 8.123180 0.000000 26 C 8.912085 3.017739 11.033351 1.399114 9.211216 27 C 8.142904 3.764972 9.692618 1.398731 8.033487 28 C 9.995646 4.397477 12.129861 2.417563 10.092382 29 C 9.313977 4.943836 10.918848 2.418325 9.025735 30 C 10.182037 5.202124 12.082417 2.792497 10.011510 31 C 11.437402 6.605329 13.347369 4.219174 11.124966 32 H 4.767325 4.221242 4.829637 5.677526 5.908298 33 H 3.238240 3.781113 6.088280 4.662725 3.880067 34 H 2.642304 4.406646 5.187403 5.938119 4.126742 35 H 6.316206 4.846661 5.701291 4.826435 6.494259 36 H 5.972405 5.788612 4.296455 6.344348 6.424828 37 H 6.863798 4.692700 5.909487 5.329467 7.510084 38 H 3.744392 5.590558 5.040062 5.600085 3.221369 39 H 4.667910 7.183010 3.362953 7.319130 4.212924 40 H 4.590190 8.503089 2.156423 9.959862 5.817808 41 H 5.634977 9.354039 2.137044 9.740895 5.273594 42 H 1.077114 6.822624 4.896023 8.239055 3.143603 43 H 7.510570 1.076283 9.768501 2.937854 8.441209 44 H 3.128074 8.504523 5.727131 8.733165 1.077064 45 H 8.999988 2.719129 11.276584 2.156635 9.517305 46 H 7.567188 4.027402 8.792752 2.139491 7.355896 47 H 10.826253 5.055290 13.115521 3.397025 10.980692 48 H 9.688234 5.882219 11.070211 3.398094 9.187758 26 27 28 29 30 26 C 0.000000 27 C 2.409096 0.000000 28 C 1.381126 2.782172 0.000000 29 C 2.782993 1.382010 2.421670 0.000000 30 C 2.404923 2.404244 1.399017 1.397784 0.000000 31 C 3.708784 3.708928 2.447011 2.446682 1.426677 32 H 6.798919 6.118390 8.060082 7.492803 8.367517 33 H 5.702992 5.017536 6.813016 6.248726 7.052783 34 H 6.926391 6.457333 8.164220 7.769339 8.540751 35 H 6.178761 4.575798 7.104281 5.757557 6.927793 36 H 7.654307 6.269013 8.695234 7.498596 8.630901 37 H 6.517398 5.458574 7.590740 6.699266 7.673555 38 H 6.893390 5.306134 7.759677 6.384563 7.541374 39 H 8.694886 6.926984 9.576570 7.997716 9.270361 40 H 11.122676 10.213481 12.353343 11.538117 12.548123 41 H 11.112813 9.389140 12.037405 10.459167 11.743928 42 H 9.189207 8.638914 10.351618 9.865052 10.663614 43 H 2.908090 4.307773 4.241079 5.305477 5.281290 44 H 9.824000 8.504069 10.603853 9.388688 10.407346 45 H 1.080621 3.394007 2.125333 3.863552 3.378814 46 H 3.383140 1.079584 3.861669 2.140835 3.386959 47 H 2.140117 3.862378 1.080218 3.399824 2.152151 48 H 3.863337 2.141622 3.399978 1.080356 2.150882 31 32 33 34 35 31 C 0.000000 32 H 9.764245 0.000000 33 H 8.371093 3.318626 0.000000 34 H 9.910776 2.561179 1.772614 0.000000 35 H 8.163242 3.051395 4.246435 4.686718 0.000000 36 H 9.900108 2.502385 4.719997 4.512773 1.770725 37 H 8.970870 2.478118 4.894916 4.821611 1.768288 38 H 8.714304 4.021780 2.545182 3.482325 3.454638 39 H 10.416910 4.278810 4.488000 4.651800 3.448861 40 H 13.901414 4.516184 6.118423 4.701594 6.455631 41 H 12.881943 5.766360 6.551581 6.204084 5.486735 42 H 11.964943 4.685947 3.630209 2.540511 6.708262 43 H 6.614181 5.154576 4.596368 5.166523 5.904794 44 H 11.433576 6.842564 4.767269 5.174722 7.103010 45 H 4.570259 6.834454 5.858524 6.893883 6.665187 46 H 4.584525 5.546379 4.580457 6.000748 3.685690 47 H 2.667771 8.937527 7.673795 8.976838 8.131858 48 H 2.667351 8.015421 6.768629 8.332105 5.953055 36 37 38 39 40 36 H 0.000000 37 H 1.767678 0.000000 38 H 3.935560 4.792842 0.000000 39 H 3.062273 4.609419 2.380733 0.000000 40 H 4.977126 6.181374 5.966347 4.938713 0.000000 41 H 4.436844 6.201842 4.705442 2.493247 4.286163 42 H 6.206878 6.988937 4.556942 5.337524 4.234201 43 H 6.830280 5.665700 6.565654 8.234463 9.341338 44 H 7.102166 8.264603 3.738221 4.568638 6.585416 45 H 7.989903 6.770174 7.381734 9.192360 11.158644 46 H 5.410933 4.802528 4.451566 5.925568 9.461354 47 H 9.690537 8.521868 8.767153 10.624954 13.251754 48 H 7.718447 7.075257 6.510448 7.982144 11.878118 41 42 43 44 45 41 H 0.000000 42 H 6.127808 0.000000 43 H 10.392918 7.469120 0.000000 44 H 5.467775 4.156337 9.292073 0.000000 45 H 11.550240 9.157861 2.244045 10.207182 0.000000 46 H 8.378992 8.122345 4.776639 7.799120 4.282110 47 H 13.082081 11.137406 4.688569 11.499737 2.448235 48 H 10.402825 10.324284 6.323714 9.442761 4.943875 46 47 48 46 H 0.000000 47 H 4.941886 0.000000 48 H 2.473588 4.291381 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900892 0.0620268 0.0603178 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3741779756 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3343620855 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125083.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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3025. Iteration 1 A*A^-1 deviation from orthogonality is 3.45D-15 for 1457 486. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3025. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 1457 486. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55927188 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 0.000000623 -0.000003247 -0.000002030 2 9 0.000000401 -0.000003333 -0.000000826 3 9 0.000000108 0.000000023 -0.000000529 4 8 -0.000000243 0.000001370 0.000000635 5 7 -0.000000571 -0.000001737 0.000003031 6 7 0.000000214 0.000000116 -0.000001370 7 7 -0.000000786 -0.000000150 0.000003913 8 7 -0.000000911 -0.000002232 0.000005107 9 7 -0.000000349 0.000004809 0.000000346 10 6 0.000000033 -0.000000307 0.000000016 11 6 0.000000453 -0.000000620 -0.000001830 12 6 -0.000000137 -0.000001851 0.000001335 13 6 0.000000045 -0.000000202 -0.000000116 14 6 0.000000598 0.000001021 -0.000003086 15 6 0.000000485 -0.000001030 -0.000001748 16 6 0.000000243 -0.000001720 -0.000000550 17 6 -0.000000129 0.000001416 0.000000148 18 6 0.000000337 -0.000000663 -0.000001399 19 6 0.000000260 -0.000001698 -0.000000689 20 6 -0.000000105 0.000001516 0.000000019 21 6 -0.000000632 -0.000002838 0.000003627 22 6 0.000000506 -0.000002497 -0.000001619 23 6 0.000000090 -0.000000052 -0.000000390 24 6 0.000000184 0.000000487 -0.000001000 25 6 -0.000001125 -0.000000514 0.000005181 26 6 0.000000282 -0.000000199 -0.000001017 27 6 -0.000000002 0.000002344 -0.000000632 28 6 0.000000107 0.000000918 -0.000000816 29 6 -0.000000062 0.000003450 -0.000000158 30 6 -0.000000048 0.000002749 -0.000000331 31 6 -0.000000539 0.000003805 0.000000196 32 1 0.000000633 -0.000001804 -0.000002382 33 1 -0.000000244 -0.000001625 0.000001648 34 1 0.000000033 -0.000003152 0.000000789 35 1 0.000000403 0.000002195 -0.000002582 36 1 0.000000596 0.000001332 -0.000003186 37 1 0.000000902 0.000000730 -0.000004424 38 1 -0.000000507 0.000001437 0.000001898 39 1 -0.000000272 0.000002616 0.000000472 40 1 0.000000417 -0.000002910 -0.000001011 41 1 -0.000000239 0.000002775 0.000000241 42 1 -0.000000370 -0.000004180 0.000003049 43 1 0.000000617 -0.000003407 -0.000001657 44 1 -0.000001363 0.000000436 0.000006215 45 1 0.000000391 -0.000001630 -0.000001330 46 1 -0.000000080 0.000002868 -0.000000543 47 1 0.000000112 0.000000331 -0.000000715 48 1 -0.000000361 0.000004854 0.000000099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006215 RMS 0.000001821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000237 RMS 0.000000024 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= 6.46D-11 DEPred=-6.30D-12 R=-1.03D+01 Trust test=-1.03D+01 RLast= 3.17D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 ITU= 1 1 1 0 Eigenvalues --- 0.00080 0.00241 0.00342 0.00384 0.00632 Eigenvalues --- 0.00837 0.00992 0.01259 0.01456 0.01611 Eigenvalues --- 0.01770 0.01871 0.01951 0.02122 0.02125 Eigenvalues --- 0.02180 0.02187 0.02198 0.02229 0.02235 Eigenvalues --- 0.02241 0.02245 0.02256 0.02279 0.02285 Eigenvalues --- 0.02306 0.02316 0.02321 0.02334 0.02505 Eigenvalues --- 0.02542 0.02583 0.03261 0.03349 0.04011 Eigenvalues --- 0.04812 0.04995 0.05219 0.05389 0.05656 Eigenvalues --- 0.05673 0.05749 0.06042 0.06494 0.06614 Eigenvalues --- 0.07658 0.08322 0.08651 0.09423 0.12588 Eigenvalues --- 0.14525 0.15435 0.15582 0.15987 0.15996 Eigenvalues --- 0.16000 0.16002 0.16004 0.16009 0.16015 Eigenvalues --- 0.16035 0.16062 0.16096 0.16597 0.17294 Eigenvalues --- 0.18053 0.20006 0.20520 0.21923 0.22224 Eigenvalues --- 0.22535 0.22879 0.23153 0.23903 0.24097 Eigenvalues --- 0.24361 0.24736 0.24764 0.24970 0.25081 Eigenvalues --- 0.25277 0.25892 0.26732 0.26933 0.27756 Eigenvalues --- 0.28693 0.29497 0.29792 0.30641 0.31838 Eigenvalues --- 0.33382 0.33754 0.34281 0.34687 0.34966 Eigenvalues --- 0.35020 0.35076 0.35427 0.35510 0.35877 Eigenvalues --- 0.35936 0.35949 0.35991 0.36031 0.36070 Eigenvalues --- 0.36153 0.36333 0.36499 0.36509 0.36987 Eigenvalues --- 0.37645 0.41717 0.42336 0.42757 0.43014 Eigenvalues --- 0.43561 0.44876 0.45481 0.46477 0.46768 Eigenvalues --- 0.47109 0.47406 0.47983 0.48262 0.48360 Eigenvalues --- 0.48626 0.50089 0.50159 0.51941 0.52680 Eigenvalues --- 0.53617 0.53907 0.56076 0.57466 0.61357 Eigenvalues --- 0.65521 0.66578 1.28670 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-6.36784782D-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: 0.80519 0.19481 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001242 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29424 -0.00000 0.00000 0.00000 0.00000 3.29424 R2 3.23197 0.00000 0.00000 0.00000 0.00000 3.23197 R3 2.55482 -0.00000 0.00000 0.00000 0.00000 2.55482 R4 2.53272 0.00000 0.00000 0.00000 0.00000 2.53272 R5 2.65782 -0.00000 0.00000 -0.00000 0.00000 2.65782 R6 1.83609 0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55153 0.00000 0.00000 0.00000 0.00000 2.55153 R8 2.73095 0.00000 0.00000 0.00000 0.00000 2.73095 R9 2.53005 -0.00000 -0.00000 -0.00000 -0.00000 2.53005 R10 2.44772 -0.00000 -0.00000 -0.00000 -0.00000 2.44772 R11 2.59991 0.00000 0.00000 0.00000 0.00000 2.59991 R12 2.49500 0.00000 -0.00000 0.00000 -0.00000 2.49500 R13 2.49655 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0.00000 0.00000 2.04019 R32 2.58624 0.00000 -0.00000 0.00000 0.00000 2.58624 R33 2.77128 0.00000 -0.00000 0.00000 0.00000 2.77128 R34 2.61400 0.00000 -0.00000 -0.00000 -0.00000 2.61400 R35 2.03880 -0.00000 -0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 0.00000 -0.00000 0.00000 -0.00000 2.04013 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 0.00000 -0.00000 0.00000 0.00000 2.03388 R40 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R41 2.64322 0.00000 0.00000 0.00000 0.00000 2.64322 R42 2.03536 -0.00000 -0.00000 -0.00000 -0.00000 2.03536 R43 2.60995 -0.00000 0.00000 -0.00000 -0.00000 2.60995 R44 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R45 2.61162 -0.00000 0.00000 -0.00000 -0.00000 2.61162 R46 2.04012 0.00000 0.00000 -0.00000 -0.00000 2.04012 R47 2.64376 -0.00000 -0.00000 -0.00000 -0.00000 2.64376 R48 2.04132 -0.00000 -0.00000 -0.00000 -0.00000 2.04132 R49 2.64143 -0.00000 -0.00000 -0.00000 -0.00000 2.64143 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000057 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.435493D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746897 -1.564120 2.599611 2 9 0 -3.557593 -0.955807 1.729736 3 9 0 -6.923190 -0.957240 -1.512990 4 8 0 -0.782837 0.323478 -1.210049 5 7 0 -2.190906 1.985919 0.815880 6 7 0 1.565311 -1.041173 0.233486 7 7 0 -1.983117 2.729346 -0.291915 8 7 0 -3.806833 3.454478 0.811433 9 7 0 8.667530 0.760218 -1.745552 10 6 0 -1.504055 -0.181387 -0.113201 11 6 0 -0.862953 -1.542765 0.272730 12 6 0 -1.381221 0.814036 1.059960 13 6 0 -2.968622 -0.393991 -0.487099 14 6 0 -0.774573 -2.470501 -0.935666 15 6 0 0.493556 -1.360718 0.886918 16 6 0 -3.929622 -0.773398 0.442842 17 6 0 -3.407209 -0.212905 -1.795950 18 6 0 2.658499 -0.932428 1.061725 19 6 0 -5.260531 -0.969397 0.133594 20 6 0 -4.733921 -0.399054 -2.159556 21 6 0 -3.286720 2.421442 1.449926 22 6 0 2.399193 -1.179547 2.382598 23 6 0 -5.637084 -0.774512 -1.183094 24 6 0 3.955957 -0.572925 0.480370 25 6 0 -2.977228 3.597038 -0.246706 26 6 0 5.120951 -0.527836 1.253855 27 6 0 4.037526 -0.266504 -0.881945 28 6 0 6.333101 -0.184634 0.687805 29 6 0 5.244970 0.077317 -1.459714 30 6 0 6.401463 0.120423 -0.675836 31 6 0 7.651549 0.473551 -1.265743 32 1 0 -1.516166 -1.984536 1.025820 33 1 0 -0.338952 1.115959 1.145653 34 1 0 -1.705552 0.376919 1.999107 35 1 0 -0.101741 -2.047479 -1.677225 36 1 0 -1.756314 -2.606979 -1.385989 37 1 0 -0.393778 -3.444135 -0.632761 38 1 0 -1.027181 1.259509 -1.300503 39 1 0 -2.679507 0.075279 -2.539577 40 1 0 -5.971724 -1.259391 0.891291 41 1 0 -5.066850 -0.257702 -3.176757 42 1 0 -3.654091 1.967723 2.355106 43 1 0 3.073917 -1.158337 3.220860 44 1 0 -3.099286 4.356410 -1.000710 45 1 0 5.085790 -0.767043 2.307081 46 1 0 3.137982 -0.301424 -1.477850 47 1 0 7.227715 -0.153461 1.292424 48 1 0 5.299048 0.313100 -2.512640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433437 0.000000 3 F 8.724220 4.673598 0.000000 4 O 4.518476 4.240069 6.279805 0.000000 5 N 4.941169 3.369973 6.039895 2.975022 0.000000 6 N 2.557699 5.337621 8.666710 3.075689 4.859179 7 N 5.852157 4.488474 6.283810 2.841099 1.350211 8 N 7.008592 4.511764 5.880296 4.799386 2.183554 9 N 9.328420 12.824820 15.686756 9.475597 11.223587 10 C 3.786565 2.865861 5.650521 1.406457 2.456048 11 C 2.829567 3.119050 6.344928 2.384936 3.809210 12 C 3.543309 2.884014 6.361675 2.398260 1.445155 13 C 4.970117 2.361542 4.124113 2.411447 2.822511 14 C 3.954059 4.140516 6.358361 2.807432 4.993354 15 C 1.743236 4.157657 7.805798 2.977074 4.290846 16 C 5.210252 1.351953 3.580576 3.719872 3.282701 17 C 6.197042 3.606242 3.605027 2.741955 3.624345 18 C 2.533447 6.251927 9.921620 4.310574 5.665149 19 C 6.521052 2.334063 2.340048 4.850428 4.315322 20 C 7.351626 4.101257 2.350004 4.127309 4.583474 21 C 5.785892 3.399629 5.780855 4.212642 1.338844 22 C 1.710285 5.996632 10.106031 5.029067 5.791699 23 C 7.462409 3.583536 1.340257 4.976950 4.846857 24 C 3.971362 7.626333 11.066934 5.110501 6.666646 25 C 6.971956 4.997153 6.157560 4.057040 2.084010 26 C 4.692259 8.702111 12.365320 6.453702 7.744290 27 C 4.963192 8.061132 11.000574 4.867405 6.837351 28 C 6.063305 9.975278 13.459929 7.382181 8.796954 29 C 6.277349 9.419398 12.212177 6.037995 8.007080 30 C 6.748359 10.301837 13.394348 7.206995 8.918188 31 C 8.171126 11.690202 14.646888 8.435905 10.173216 32 H 2.788373 2.391905 6.061089 3.296030 4.032848 33 H 3.236647 3.872082 7.397211 2.524756 2.072514 34 H 3.184767 2.297558 6.429507 3.339603 2.055353 35 H 4.386930 4.974138 6.909975 2.510694 5.181552 36 H 4.820645 3.959636 5.425346 3.092926 5.111927 37 H 3.909454 4.667215 7.042206 3.831389 5.900315 38 H 5.131386 4.526915 6.302543 0.971617 2.522103 39 H 6.390550 4.478974 4.486515 2.329507 3.892090 40 H 6.939098 2.573554 2.603296 5.817702 4.983202 41 H 8.298964 5.180626 2.589107 4.749577 5.407961 42 H 5.648220 2.991225 5.848469 4.863947 2.123785 43 H 2.442464 6.800102 11.063088 6.058323 6.587004 44 H 7.925156 5.990411 6.566548 4.655566 3.121599 45 H 4.421188 8.664700 12.603362 6.928219 7.921665 46 H 4.892584 7.453023 10.082584 3.979326 6.236199 47 H 6.760156 10.823949 14.448686 8.405878 9.670287 48 H 7.097968 9.901917 12.328672 6.219820 8.365212 6 7 8 9 10 6 N 0.000000 7 N 5.204248 0.000000 8 N 7.028856 2.251474 0.000000 9 N 7.589672 10.928257 13.015642 0.000000 10 C 3.206310 2.955302 4.401960 10.344677 0.000000 11 C 2.479839 4.452474 5.824866 10.010360 1.553481 12 C 3.578674 2.420384 3.594063 10.433178 1.543458 13 C 4.636230 3.280938 4.147228 11.760780 1.526420 14 C 2.980763 5.377119 6.881303 10.012331 2.539416 15 C 1.295276 4.924651 6.456405 8.845458 2.526165 16 C 5.505435 4.074061 4.245689 12.877472 2.557936 17 C 5.434206 3.598194 4.517504 12.113994 2.540597 18 C 1.375815 6.065107 7.817168 6.845020 4.389917 19 C 6.826950 4.960161 4.705674 14.160284 3.846164 20 C 6.768994 4.565292 4.953380 13.457868 3.829750 21 C 6.083718 2.197316 1.321118 12.484984 3.520793 22 C 2.309370 6.452682 7.903006 7.752184 4.739269 23 C 7.345223 5.140302 5.021187 14.397700 4.310267 24 C 2.448551 6.839153 8.751599 5.378747 5.506120 25 C 6.509857 1.320299 1.352119 12.078678 4.057654 26 C 3.734601 7.966581 9.785698 4.820140 6.773445 27 C 2.820664 6.750659 8.845745 4.820468 5.595295 28 C 4.865377 8.866262 10.773889 3.501932 7.877984 29 C 4.202124 7.787314 9.924639 3.501710 6.886898 30 C 5.056139 8.789485 10.841457 2.586251 7.931258 31 C 6.448595 9.943025 12.020612 1.159574 9.251075 32 H 3.318618 4.916824 5.905590 10.905130 2.132806 33 H 3.018523 2.715308 4.196019 9.465851 2.150647 34 H 3.978309 3.295412 3.911179 11.034954 2.194117 35 H 2.728101 5.317586 7.084677 9.208038 2.809796 36 H 4.013432 5.452046 6.765689 10.960101 2.750840 37 H 3.219106 6.383890 7.831060 10.050980 3.485424 38 H 3.790418 2.022742 4.123667 9.717756 1.926987 39 H 5.191803 3.546973 4.890717 11.395388 2.708296 40 H 7.568832 5.763591 5.187840 15.011313 4.704377 41 H 7.498609 5.172445 5.592279 13.846216 4.699437 42 H 6.387244 3.221637 2.148650 13.042079 3.915849 43 H 3.348734 7.281982 8.627173 7.722345 5.747018 44 H 7.239862 2.096559 2.144287 12.326612 4.891221 45 H 4.094963 8.303551 9.956754 5.620073 7.044630 46 H 2.439097 6.067756 8.220588 5.636901 4.839957 47 H 5.828568 9.780600 11.619373 3.483845 8.844228 48 H 4.828670 7.987476 10.189935 3.483535 7.230770 11 12 13 14 15 11 C 0.000000 12 C 2.538276 0.000000 13 C 2.516121 2.524394 0.000000 14 C 1.526016 3.890852 3.054007 0.000000 15 C 1.500162 2.876507 3.848267 2.482253 0.000000 16 C 3.166279 3.065148 1.390058 3.838591 4.484044 17 C 3.538531 3.649035 1.392207 3.573178 4.871470 18 C 3.660007 4.401077 5.861166 4.259252 2.213813 19 C 4.436981 4.368962 2.443194 4.849789 5.816369 20 C 4.712587 4.803901 2.431752 4.633059 6.126362 21 C 4.793264 2.523243 3.432189 5.994418 5.377007 22 C 3.901931 4.473843 6.137238 4.769720 2.429266 23 C 5.049947 5.066275 2.783863 5.155736 6.497179 24 C 4.919919 5.544823 6.994127 5.289978 3.574090 25 C 5.581894 3.464060 3.998271 6.491639 6.157174 26 C 6.148154 6.642022 8.275870 6.582184 4.716049 27 C 5.193921 5.856738 7.018423 5.293088 4.109246 28 C 7.334849 7.787593 9.377968 7.640673 5.960126 29 C 6.552309 7.127266 8.284396 6.557507 5.490953 30 C 7.512503 8.004015 9.386092 7.633864 6.288031 31 C 8.884210 9.333583 10.683958 8.931737 7.696451 32 H 1.090410 2.802032 2.632183 2.152568 2.108892 33 H 2.846996 1.088497 3.443979 4.169454 2.625632 34 H 2.715794 1.085477 2.893246 4.193735 3.015365 35 H 2.153254 4.161432 3.517020 1.086995 2.720450 36 H 2.163791 4.222168 2.678621 1.088683 3.432373 37 H 2.157602 4.687470 3.994298 1.088448 2.727162 38 H 3.217883 2.428081 2.676730 3.756313 3.736716 39 H 3.718468 3.897175 2.125198 3.561222 4.885825 40 H 5.153878 5.039867 3.415772 5.640473 6.466075 41 H 5.587763 5.716839 3.414000 5.323778 6.974827 42 H 4.944722 2.859080 3.758417 6.230461 5.516981 43 H 4.933376 5.329915 7.130600 5.814581 3.485183 44 H 6.436078 4.443706 4.779872 7.212159 7.011220 45 H 6.334657 6.773282 8.533473 6.910936 4.843338 46 H 4.540148 5.301691 6.187145 4.506322 3.702326 47 H 8.272174 8.666249 10.353253 8.623785 6.853525 48 H 7.012330 7.592127 8.541496 6.864703 6.119756 16 17 18 19 20 16 C 0.000000 17 C 2.366274 0.000000 18 C 6.619037 6.743652 0.000000 19 C 1.380351 2.780327 7.973320 0.000000 20 C 2.749455 1.388173 8.081399 2.420981 0.000000 21 C 3.410946 4.182106 6.837015 4.138411 4.803951 22 C 6.631856 7.218654 1.368581 7.985834 8.492446 23 C 2.357773 2.379777 8.595397 1.383271 1.382083 24 C 7.888217 7.715405 1.466497 9.231527 9.083690 25 C 4.525842 4.135300 7.347753 5.119612 4.765890 26 C 9.090154 9.062560 2.502853 10.451082 10.430074 27 C 8.092432 7.500824 2.474473 9.379725 8.864995 28 C 10.282516 10.052039 3.768516 11.633370 11.429454 29 C 9.408325 8.663573 3.750609 10.677069 10.014738 30 C 10.429845 9.878047 4.258801 11.740740 11.245801 31 C 11.772751 11.092722 5.685458 13.067596 12.448301 32 H 2.762515 3.831071 4.305352 3.980809 4.797324 33 H 4.117830 4.453438 3.631480 5.440120 5.703983 34 H 2.948166 4.200713 4.651668 4.234451 5.202656 35 H 4.557481 3.782311 4.045258 5.572651 4.940348 36 H 3.380815 2.936854 5.318458 4.155761 3.786751 37 H 4.559819 4.568875 4.300739 5.513339 5.517287 38 H 3.949193 2.842183 4.895809 4.994588 4.150749 39 H 3.343331 1.079621 6.517604 3.859906 2.142434 40 H 2.146503 3.859162 8.638096 1.078886 3.402940 41 H 3.828933 2.159408 8.837477 3.391526 1.079593 42 H 3.353568 4.695461 7.066294 4.017765 5.210551 43 H 7.544211 8.250286 2.210310 8.889877 9.512503 44 H 5.393351 4.648211 8.085637 5.858484 5.160367 45 H 9.206144 9.448437 2.733131 10.574089 10.794118 46 H 7.339131 6.553514 2.660359 8.577759 7.901968 47 H 11.206796 11.074439 4.640878 12.568410 12.452197 48 H 9.751087 8.751528 4.615183 10.961389 10.064407 21 22 23 24 25 21 C 0.000000 22 C 6.794601 0.000000 23 C 4.761421 8.801134 0.000000 24 C 7.897002 2.531793 9.738285 0.000000 25 C 2.087192 7.657343 5.202125 8.123194 0.000000 26 C 8.912105 3.017739 11.033353 1.399114 9.211230 27 C 8.142926 3.764972 9.692618 1.398731 8.033508 28 C 9.995670 4.397478 12.129862 2.417563 10.092402 29 C 9.314004 4.943836 10.918848 2.418325 9.025761 30 C 10.182064 5.202124 12.082418 2.792497 10.011535 31 C 11.437433 6.605329 13.347370 4.219173 11.124995 32 H 4.767324 4.221243 4.829640 5.677526 5.908299 33 H 3.238241 3.781113 6.088280 4.662743 3.880067 34 H 2.642304 4.406652 5.187402 5.938135 4.126742 35 H 6.316203 4.846663 5.701283 4.826432 6.494257 36 H 5.972401 5.788613 4.296450 6.344345 6.424828 37 H 6.863796 4.692701 5.909485 5.329457 7.510084 38 H 3.744391 5.590551 5.040063 5.600089 3.221368 39 H 4.667903 7.183007 3.362953 7.319128 4.212918 40 H 4.590191 8.503095 2.156423 9.959867 5.817812 41 H 5.634969 9.354038 2.137044 9.740893 5.273589 42 H 1.077114 6.822633 4.896016 8.239076 3.143602 43 H 7.510574 1.076283 9.768504 2.937854 8.441206 44 H 3.128074 8.504520 5.727132 8.733178 1.077064 45 H 9.000004 2.719129 11.276587 2.156635 9.517315 46 H 7.567210 4.027402 8.792752 2.139492 7.355917 47 H 10.826277 5.055290 13.115524 3.397025 10.980711 48 H 9.688263 5.882219 11.070211 3.398094 9.187787 26 27 28 29 30 26 C 0.000000 27 C 2.409096 0.000000 28 C 1.381126 2.782172 0.000000 29 C 2.782993 1.382010 2.421670 0.000000 30 C 2.404923 2.404244 1.399017 1.397783 0.000000 31 C 3.708784 3.708928 2.447011 2.446681 1.426677 32 H 6.798919 6.118390 8.060081 7.492802 8.367516 33 H 5.703008 5.017561 6.813036 6.248752 7.052808 34 H 6.926407 6.457352 8.164239 7.769361 8.540772 35 H 6.178758 4.575793 7.104278 5.757551 6.927788 36 H 7.654304 6.269008 8.695229 7.498590 8.630895 37 H 6.517389 5.458561 7.590728 6.699251 7.673541 38 H 6.893393 5.306144 7.759682 6.384576 7.541384 39 H 8.694884 6.926983 9.576568 7.997715 9.270360 40 H 11.122682 10.213485 12.353349 11.538121 12.548128 41 H 11.112811 9.389137 12.037403 10.459164 11.743925 42 H 9.189229 8.638938 10.351645 9.865079 10.663643 43 H 2.908090 4.307774 4.241079 5.305477 5.281290 44 H 9.824012 8.504089 10.603872 9.388713 10.407370 45 H 1.080621 3.394007 2.125333 3.863552 3.378814 46 H 3.383140 1.079584 3.861669 2.140835 3.386959 47 H 2.140117 3.862378 1.080218 3.399824 2.152151 48 H 3.863337 2.141622 3.399978 1.080356 2.150882 31 32 33 34 35 31 C 0.000000 32 H 9.764244 0.000000 33 H 8.371119 3.318624 0.000000 34 H 9.910798 2.561177 1.772614 0.000000 35 H 8.163236 3.051395 4.246440 4.686719 0.000000 36 H 9.900101 2.502384 4.719999 4.512770 1.770725 37 H 8.970855 2.478119 4.894918 4.821611 1.768287 38 H 8.714316 4.021780 2.545181 3.482324 3.454638 39 H 10.416909 4.278815 4.487999 4.651798 3.448859 40 H 13.901419 4.516185 6.118423 4.701594 6.455622 41 H 12.881940 5.766365 6.551580 6.204083 5.486729 42 H 11.964974 4.685945 3.630211 2.540512 6.708259 43 H 6.614181 5.154577 4.596365 5.166528 5.904796 44 H 11.433604 6.842565 4.767268 5.174722 7.103009 45 H 4.570259 6.834453 5.858535 6.893897 6.665185 46 H 4.584525 5.546379 4.580482 6.000767 3.685684 47 H 2.667770 8.937526 7.673814 8.976857 8.131854 48 H 2.667351 8.015421 6.768658 8.332127 5.953047 36 37 38 39 40 36 H 0.000000 37 H 1.767678 0.000000 38 H 3.935565 4.792843 0.000000 39 H 3.062280 4.609423 2.380732 0.000000 40 H 4.977115 6.181368 5.966349 4.938713 0.000000 41 H 4.436846 6.201844 4.705442 2.493247 4.286163 42 H 6.206871 6.988934 4.556941 5.337516 4.234199 43 H 6.830281 5.665702 6.565646 8.234460 9.341344 44 H 7.102168 8.264603 3.738220 4.568633 6.585422 45 H 7.989901 6.770167 7.381734 9.192358 11.158650 46 H 5.410929 4.802514 4.451578 5.925567 9.461356 47 H 9.690532 8.521857 8.767158 10.624952 13.251761 48 H 7.718441 7.075241 6.510463 7.982144 11.878121 41 42 43 44 45 41 H 0.000000 42 H 6.127799 0.000000 43 H 10.392917 7.469128 0.000000 44 H 5.467771 4.156336 9.292067 0.000000 45 H 11.550238 9.157881 2.244045 10.207190 0.000000 46 H 8.378989 8.122367 4.776639 7.799140 4.282110 47 H 13.082078 11.137434 4.688569 11.499755 2.448235 48 H 10.402822 10.324312 6.323714 9.442791 4.943875 46 47 48 46 H 0.000000 47 H 4.941885 0.000000 48 H 2.473587 4.291381 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900895 0.0620267 0.0603177 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3737938457 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3339779549 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125083.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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 238. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3192 503. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 765. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2466 981. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55927188 A.U. after 2 cycles NFock= 2 Conv=0.98D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000620 -0.000003300 -0.000002067 2 9 0.000000397 -0.000003307 -0.000000832 3 9 0.000000120 0.000000031 -0.000000508 4 8 -0.000000222 0.000001358 0.000000642 5 7 -0.000000629 -0.000001757 0.000003091 6 7 0.000000195 0.000000125 -0.000001382 7 7 -0.000000775 -0.000000271 0.000003880 8 7 -0.000000914 -0.000002252 0.000005142 9 7 -0.000000318 0.000004843 0.000000320 10 6 0.000000029 -0.000000329 0.000000040 11 6 0.000000424 -0.000000556 -0.000001818 12 6 -0.000000172 -0.000001803 0.000001345 13 6 -0.000000001 -0.000000210 -0.000000118 14 6 0.000000608 0.000001010 -0.000003097 15 6 0.000000504 -0.000001033 -0.000001753 16 6 0.000000221 -0.000001719 -0.000000591 17 6 -0.000000091 0.000001389 0.000000202 18 6 0.000000256 -0.000000658 -0.000001446 19 6 0.000000324 -0.000001674 -0.000000650 20 6 -0.000000103 0.000001510 0.000000006 21 6 -0.000000525 -0.000002827 0.000003625 22 6 0.000000543 -0.000002518 -0.000001531 23 6 0.000000028 -0.000000049 -0.000000404 24 6 0.000000202 0.000000502 -0.000001024 25 6 -0.000001166 -0.000000441 0.000005192 26 6 0.000000346 -0.000000211 -0.000000966 27 6 0.000000013 0.000002352 -0.000000699 28 6 0.000000139 0.000000966 -0.000000930 29 6 0.000000020 0.000003443 -0.000000082 30 6 0.000000008 0.000002784 -0.000000377 31 6 -0.000000710 0.000003737 0.000000308 32 1 0.000000638 -0.000001795 -0.000002388 33 1 -0.000000258 -0.000001625 0.000001650 34 1 0.000000058 -0.000003141 0.000000742 35 1 0.000000406 0.000002192 -0.000002581 36 1 0.000000608 0.000001336 -0.000003180 37 1 0.000000902 0.000000723 -0.000004423 38 1 -0.000000503 0.000001436 0.000001893 39 1 -0.000000278 0.000002592 0.000000464 40 1 0.000000400 -0.000002894 -0.000001020 41 1 -0.000000243 0.000002768 0.000000224 42 1 -0.000000349 -0.000004163 0.000003036 43 1 0.000000627 -0.000003414 -0.000001667 44 1 -0.000001359 0.000000441 0.000006186 45 1 0.000000377 -0.000001626 -0.000001320 46 1 -0.000000103 0.000002843 -0.000000539 47 1 0.000000085 0.000000343 -0.000000707 48 1 -0.000000378 0.000004847 0.000000110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006186 RMS 0.000001821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000406 RMS 0.000000048 Search for a local minimum. Step number 85 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 85 DE= -2.77D-11 DEPred=-1.44D-12 R= 1.93D+01 Trust test= 1.93D+01 RLast= 2.85D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 ITU= 1 1 1 1 0 Eigenvalues --- 0.00085 0.00237 0.00361 0.00398 0.00628 Eigenvalues --- 0.00830 0.00992 0.01259 0.01457 0.01611 Eigenvalues --- 0.01755 0.01874 0.01954 0.02122 0.02126 Eigenvalues --- 0.02181 0.02187 0.02201 0.02229 0.02234 Eigenvalues --- 0.02243 0.02245 0.02256 0.02280 0.02286 Eigenvalues --- 0.02306 0.02316 0.02321 0.02335 0.02505 Eigenvalues --- 0.02543 0.02602 0.03260 0.03353 0.04034 Eigenvalues --- 0.04808 0.04995 0.05216 0.05374 0.05658 Eigenvalues --- 0.05673 0.05747 0.06043 0.06487 0.06579 Eigenvalues --- 0.07617 0.08224 0.08519 0.09414 0.12520 Eigenvalues --- 0.14605 0.15373 0.15586 0.15986 0.15988 Eigenvalues --- 0.15999 0.16002 0.16006 0.16007 0.16014 Eigenvalues --- 0.16031 0.16060 0.16096 0.16536 0.17280 Eigenvalues --- 0.18102 0.19958 0.20513 0.21836 0.22144 Eigenvalues --- 0.22625 0.22847 0.23058 0.23938 0.24041 Eigenvalues --- 0.24356 0.24693 0.24764 0.24974 0.25083 Eigenvalues --- 0.25290 0.25852 0.26707 0.27131 0.27950 Eigenvalues --- 0.28750 0.29496 0.30034 0.30634 0.32145 Eigenvalues --- 0.33233 0.33747 0.34219 0.34687 0.34958 Eigenvalues --- 0.35018 0.35070 0.35384 0.35531 0.35874 Eigenvalues --- 0.35934 0.35953 0.35987 0.36033 0.36060 Eigenvalues --- 0.36143 0.36336 0.36503 0.36537 0.36912 Eigenvalues --- 0.37609 0.41808 0.42346 0.42782 0.43031 Eigenvalues --- 0.43564 0.45001 0.45415 0.46453 0.46649 Eigenvalues --- 0.47055 0.47397 0.47920 0.48247 0.48349 Eigenvalues --- 0.48615 0.49751 0.50115 0.51971 0.52661 Eigenvalues --- 0.53597 0.53903 0.56022 0.57495 0.61888 Eigenvalues --- 0.65497 0.66661 1.28724 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-3.28618480D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.50890583D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003222 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29424 -0.00000 0.00000 -0.00000 -0.00000 3.29424 R2 3.23197 0.00000 0.00000 0.00000 0.00000 3.23197 R3 2.55482 -0.00000 0.00000 -0.00000 -0.00000 2.55482 R4 2.53272 -0.00000 0.00000 -0.00000 -0.00000 2.53272 R5 2.65782 -0.00000 0.00000 -0.00000 -0.00000 2.65782 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55153 0.00000 0.00000 -0.00000 -0.00000 2.55153 R8 2.73095 -0.00000 0.00000 -0.00000 -0.00000 2.73095 R9 2.53005 -0.00000 0.00000 -0.00000 -0.00000 2.53005 R10 2.44772 -0.00000 0.00000 0.00000 0.00000 2.44772 R11 2.59991 0.00000 0.00000 -0.00000 -0.00000 2.59991 R12 2.49500 0.00000 0.00000 0.00000 0.00000 2.49500 R13 2.49655 -0.00000 0.00000 -0.00000 -0.00000 2.49655 R14 2.55514 0.00000 0.00000 -0.00000 -0.00000 2.55513 R15 2.19128 0.00000 0.00000 0.00000 0.00000 2.19128 R16 2.93565 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R35 2.03880 -0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R41 2.64322 0.00000 0.00000 -0.00000 -0.00000 2.64322 R42 2.03536 0.00000 0.00000 0.00000 0.00000 2.03536 R43 2.60995 -0.00000 0.00000 -0.00000 -0.00000 2.60995 R44 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R45 2.61162 -0.00000 0.00000 -0.00000 -0.00000 2.61162 R46 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R47 2.64376 -0.00000 0.00000 -0.00000 -0.00000 2.64376 R48 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64143 -0.00000 0.00000 -0.00000 -0.00000 2.64143 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69603 -0.00000 0.00000 -0.00000 -0.00000 2.69603 A1 1.56030 0.00000 0.00000 0.00000 0.00000 1.56030 A2 1.86446 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 0.00360 D86 -3.13951 0.00000 0.00000 -0.00000 -0.00000 -3.13951 D87 -3.13985 -0.00000 0.00000 -0.00000 -0.00000 -3.13985 D88 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D89 -3.07086 -0.00000 0.00000 -0.00002 -0.00002 -3.07087 D90 0.07043 -0.00000 0.00000 -0.00002 -0.00002 0.07042 D91 0.07266 -0.00000 0.00000 -0.00001 -0.00001 0.07265 D92 -3.06923 0.00000 0.00000 -0.00001 -0.00001 -3.06925 D93 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D94 -0.00070 -0.00000 0.00000 0.00000 0.00000 -0.00070 D95 -0.00256 -0.00000 0.00000 0.00000 0.00000 -0.00256 D96 3.13805 -0.00000 0.00000 0.00000 0.00000 3.13805 D97 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D98 -0.00092 -0.00000 0.00000 -0.00000 -0.00000 -0.00092 D99 -0.00202 -0.00000 0.00000 -0.00000 -0.00000 -0.00202 D100 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 D101 -3.13963 0.00000 0.00000 0.00000 0.00000 -3.13962 D102 0.00729 0.00000 0.00000 -0.00000 -0.00000 0.00729 D103 0.00227 0.00000 0.00000 -0.00000 -0.00000 0.00227 D104 -3.13400 -0.00000 0.00000 -0.00000 -0.00000 -3.13400 D105 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 D106 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D107 -0.00142 -0.00000 0.00000 0.00000 0.00000 -0.00142 D108 -3.14141 0.00000 0.00000 0.00000 0.00000 -3.14141 D109 -0.00169 -0.00000 0.00000 0.00000 0.00000 -0.00169 D110 -3.14041 -0.00000 0.00000 -0.00000 -0.00000 -3.14041 D111 3.13466 0.00000 0.00000 0.00000 0.00000 3.13466 D112 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00406 D113 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D114 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14099 D115 3.13998 -0.00000 0.00000 -0.00000 -0.00000 3.13998 D116 -0.00103 -0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D120 -0.00120 -0.00000 0.00000 0.00000 0.00000 -0.00120 D121 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000143 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.113192D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746890 -1.564178 2.599596 2 9 0 -3.557582 -0.955776 1.729747 3 9 0 -6.923208 -0.957212 -1.512950 4 8 0 -0.782839 0.323450 -1.210075 5 7 0 -2.190872 1.985915 0.815860 6 7 0 1.565302 -1.041184 0.233481 7 7 0 -1.983094 2.729331 -0.291945 8 7 0 -3.806783 3.454493 0.811429 9 7 0 8.667510 0.760294 -1.745519 10 6 0 -1.504052 -0.181402 -0.113216 11 6 0 -0.862960 -1.542784 0.272717 12 6 0 -1.381196 0.814027 1.059937 13 6 0 -2.968624 -0.393994 -0.487100 14 6 0 -0.774584 -2.470523 -0.935677 15 6 0 0.493549 -1.360745 0.886907 16 6 0 -3.929621 -0.773379 0.442854 17 6 0 -3.407221 -0.212921 -1.795949 18 6 0 2.658491 -0.932449 1.061722 19 6 0 -5.260534 -0.969366 0.133621 20 6 0 -4.733937 -0.399059 -2.159542 21 6 0 -3.286670 2.421457 1.449921 22 6 0 2.399186 -1.179594 2.382590 23 6 0 -5.637097 -0.774494 -1.183067 24 6 0 3.955947 -0.572927 0.480375 25 6 0 -2.977195 3.597035 -0.246726 26 6 0 5.120936 -0.527828 1.253864 27 6 0 4.037517 -0.266496 -0.881938 28 6 0 6.333085 -0.184606 0.687822 29 6 0 5.244959 0.077345 -1.459700 30 6 0 6.401448 0.120461 -0.675816 31 6 0 7.651532 0.473610 -1.265716 32 1 0 -1.516177 -1.984548 1.025807 33 1 0 -0.338922 1.115940 1.145616 34 1 0 -1.705519 0.376918 1.999091 35 1 0 -0.101745 -2.047509 -1.677233 36 1 0 -1.756325 -2.606991 -1.386003 37 1 0 -0.393802 -3.444161 -0.632768 38 1 0 -1.027177 1.259481 -1.300534 39 1 0 -2.679522 0.075246 -2.539586 40 1 0 -5.971724 -1.259342 0.891327 41 1 0 -5.066873 -0.257717 -3.176742 42 1 0 -3.654031 1.967749 2.355112 43 1 0 3.073909 -1.158398 3.220853 44 1 0 -3.099258 4.356401 -1.000734 45 1 0 5.085774 -0.767041 2.307090 46 1 0 3.137976 -0.301424 -1.477847 47 1 0 7.227696 -0.153425 1.292445 48 1 0 5.299038 0.313136 -2.512623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433427 0.000000 3 F 8.724210 4.673598 0.000000 4 O 4.518496 4.240068 6.279805 0.000000 5 N 4.941187 3.369961 6.039897 2.975023 0.000000 6 N 2.557699 5.337608 8.666711 3.075687 4.859150 7 N 5.852183 4.488460 6.283803 2.841099 1.350211 8 N 7.008605 4.511750 5.880304 4.799390 2.183554 9 N 9.328420 12.824791 15.686759 9.475581 11.223515 10 C 3.786576 2.865861 5.650521 1.406457 2.456048 11 C 2.829566 3.119055 6.344927 2.384936 3.809209 12 C 3.543326 2.884009 6.361677 2.398260 1.445155 13 C 4.970118 2.361542 4.124113 2.411447 2.822512 14 C 3.954049 4.140534 6.358374 2.807426 4.993355 15 C 1.743236 4.157649 7.805795 2.977082 4.290840 16 C 5.210245 1.351952 3.580576 3.719871 3.282695 17 C 6.197044 3.606241 3.605027 2.741955 3.624352 18 C 2.533447 6.251909 9.921617 4.310579 5.665123 19 C 6.521042 2.334063 2.340048 4.850427 4.315317 20 C 7.351623 4.101257 2.350004 4.127309 4.583481 21 C 5.785901 3.399618 5.780866 4.212646 1.338844 22 C 1.710285 5.996614 10.106023 5.029082 5.791694 23 C 7.462401 3.583536 1.340257 4.976950 4.846858 24 C 3.971363 7.626311 11.066934 5.110499 6.666604 25 C 6.971977 4.997138 6.157557 4.057043 2.084010 26 C 4.692259 8.702085 12.365316 6.453700 7.744243 27 C 4.963192 8.061113 11.000579 4.867396 6.837303 28 C 6.063305 9.975250 13.459926 7.382175 8.796897 29 C 6.277349 9.419376 12.212184 6.037983 8.007022 30 C 6.748359 10.301810 13.394350 7.206984 8.918126 31 C 8.171125 11.690174 14.646890 8.435891 10.173148 32 H 2.788368 2.391911 6.061080 3.296030 4.032849 33 H 3.236677 3.872078 7.397212 2.524754 2.072514 34 H 3.184772 2.297555 6.429511 3.339602 2.055353 35 H 4.386920 4.974154 6.909999 2.510691 5.181552 36 H 4.820638 3.959664 5.425363 3.092912 5.111929 37 H 3.909437 4.667230 7.042213 3.831386 5.900314 38 H 5.131411 4.526910 6.302541 0.971617 2.522105 39 H 6.390555 4.478973 4.486516 2.329508 3.892101 40 H 6.939085 2.573555 2.603296 5.817701 4.983195 41 H 8.298962 5.180626 2.589107 4.749577 5.407970 42 H 5.648220 2.991218 5.848488 4.863951 2.123784 43 H 2.442464 6.800083 11.063078 6.058342 6.587004 44 H 7.925181 5.990394 6.566540 4.655568 3.121599 45 H 4.421188 8.664673 12.603353 6.928221 7.921623 46 H 4.892584 7.453008 10.082594 3.979316 6.236155 47 H 6.760156 10.823919 14.448681 8.405872 9.670229 48 H 7.097967 9.901897 12.328683 6.219805 8.365151 6 7 8 9 10 6 N 0.000000 7 N 5.204227 0.000000 8 N 7.028829 2.251474 0.000000 9 N 7.589672 10.928191 13.015556 0.000000 10 C 3.206300 2.955300 4.401963 10.344654 0.000000 11 C 2.479839 4.452472 5.824867 10.010360 1.553481 12 C 3.578643 2.420384 3.594063 10.433119 1.543458 13 C 4.636225 3.280933 4.147233 11.760767 1.526420 14 C 2.980773 5.377115 6.881309 10.012351 2.539417 15 C 1.295276 4.924651 6.456398 8.845457 2.526164 16 C 5.505428 4.074049 4.245685 12.877455 2.557936 17 C 5.434206 3.598196 4.517520 12.113993 2.540597 18 C 1.375815 6.065093 7.817139 6.845020 4.389910 19 C 6.826945 4.960150 4.705672 14.160273 3.846164 20 C 6.768996 4.565291 4.953397 13.457872 3.829750 21 C 6.083687 2.197316 1.321118 12.484900 3.520796 22 C 2.309370 6.452690 7.902997 7.752183 4.739272 23 C 7.345222 5.140295 5.021195 14.397698 4.310267 24 C 2.448551 6.839122 8.751553 5.378746 5.506108 25 C 6.509835 1.320299 1.352119 12.078602 4.057654 26 C 3.734601 7.966546 9.785643 4.820140 6.773432 27 C 2.820664 6.750617 8.845693 4.820468 5.595280 28 C 4.865378 8.866217 10.773822 3.501932 7.877968 29 C 4.202123 7.787261 9.924575 3.501709 6.886880 30 C 5.056139 8.789431 10.841386 2.586250 7.931239 31 C 6.448595 9.942963 12.020531 1.159574 9.251054 32 H 3.318619 4.916823 5.905591 10.905132 2.132805 33 H 3.018484 2.715311 4.196018 9.465779 2.150647 34 H 3.978274 3.295412 3.911179 11.034891 2.194118 35 H 2.728107 5.317584 7.084686 9.208054 2.809799 36 H 4.013439 5.452038 6.765698 10.960119 2.750838 37 H 3.219127 6.383887 7.831064 10.051022 3.485424 38 H 3.790411 2.022743 4.123672 9.717725 1.926986 39 H 5.191806 3.546981 4.890739 11.395392 2.708296 40 H 7.568826 5.763577 5.187831 15.011298 4.704377 41 H 7.498613 5.172447 5.592302 13.846228 4.699438 42 H 6.387209 3.221637 2.148650 13.041990 3.915853 43 H 3.348734 7.281996 8.627167 7.722344 5.747022 44 H 7.239843 2.096559 2.144287 12.326537 4.891220 45 H 4.094964 8.303523 9.956702 5.620073 7.044619 46 H 2.439096 6.067717 8.220545 5.636901 4.839942 47 H 5.828569 9.780553 11.619301 3.483845 8.844211 48 H 4.828670 7.987419 10.189869 3.483534 7.230750 11 12 13 14 15 11 C 0.000000 12 C 2.538275 0.000000 13 C 2.516120 2.524395 0.000000 14 C 1.526016 3.890851 3.054014 0.000000 15 C 1.500162 2.876499 3.848266 2.482253 0.000000 16 C 3.166281 3.065146 1.390058 3.838606 4.484040 17 C 3.538527 3.649039 1.392207 3.573179 4.871470 18 C 3.660007 4.401051 5.861161 4.259258 2.213813 19 C 4.436983 4.368961 2.443194 4.849806 5.816365 20 C 4.712584 4.803904 2.431752 4.633064 6.126362 21 C 4.793265 2.523243 3.432196 5.994424 5.376998 22 C 3.901931 4.473837 6.137236 4.769718 2.429266 23 C 5.049946 5.066277 2.783864 5.155748 6.497177 24 C 4.919920 5.544784 6.994120 5.289990 3.574090 25 C 5.581894 3.464060 3.998270 6.491640 6.157172 26 C 6.148154 6.641981 8.275860 6.582197 4.716049 27 C 5.193921 5.856693 7.018417 5.293103 4.109246 28 C 7.334850 7.787545 9.377957 7.640689 5.960127 29 C 6.552310 7.127216 8.284387 6.557525 5.490953 30 C 7.512504 8.003962 9.386082 7.633882 6.288031 31 C 8.884210 9.333526 10.683946 8.931756 7.696451 32 H 1.090410 2.802037 2.632176 2.152569 2.108892 33 H 2.846995 1.088497 3.443979 4.169448 2.625626 34 H 2.715792 1.085477 2.893248 4.193736 3.015349 35 H 2.153254 4.161428 3.517034 1.086995 2.720448 36 H 2.163791 4.222169 2.678629 1.088683 3.432373 37 H 2.157602 4.687468 3.994301 1.088448 2.727164 38 H 3.217883 2.428082 2.676728 3.756308 3.736723 39 H 3.718462 3.897180 2.125198 3.561214 4.885827 40 H 5.153881 5.039865 3.415772 5.640493 6.466071 41 H 5.587759 5.716844 3.414000 5.323779 6.974827 42 H 4.944723 2.859079 3.758428 6.230470 5.516967 43 H 4.933376 5.329913 7.130599 5.814577 3.485183 44 H 6.436077 4.443705 4.779869 7.212158 7.011221 45 H 6.334658 6.773246 8.533463 6.910947 4.843339 46 H 4.540147 5.301650 6.187141 4.506336 3.702325 47 H 8.272175 8.666201 10.353241 8.623802 6.853525 48 H 7.012330 7.592075 8.541488 6.864721 6.119755 16 17 18 19 20 16 C 0.000000 17 C 2.366274 0.000000 18 C 6.619027 6.743653 0.000000 19 C 1.380350 2.780327 7.973311 0.000000 20 C 2.749455 1.388173 8.081400 2.420981 0.000000 21 C 3.410946 4.182123 6.836982 4.138414 4.803969 22 C 6.631846 7.218656 1.368581 7.985823 8.492446 23 C 2.357773 2.379777 8.595394 1.383271 1.382083 24 C 7.888204 7.715406 1.466497 9.231518 9.083693 25 C 4.525832 4.135308 7.347735 5.119601 4.765897 26 C 9.090138 9.062560 2.502853 10.451069 10.430075 27 C 8.092422 7.500827 2.474473 9.379720 8.865002 28 C 10.282499 10.052038 3.768516 11.633357 11.429455 29 C 9.408313 8.663575 3.750609 10.677063 10.014745 30 C 10.429830 9.878047 4.258801 11.740730 11.245805 31 C 11.772735 11.092722 5.685457 13.067585 12.448306 32 H 2.762512 3.831060 4.305352 3.980804 4.797312 33 H 4.117829 4.453440 3.631449 5.440120 5.703985 34 H 2.948167 4.200717 4.651632 4.234453 5.202661 35 H 4.557500 3.782324 4.045261 5.572674 4.940366 36 H 3.380838 2.936849 5.318463 4.155786 3.786753 37 H 4.559830 4.568872 4.300754 5.513351 5.517287 38 H 3.949190 2.842184 4.895810 4.994584 4.150749 39 H 3.343331 1.079621 6.517610 3.859906 2.142434 40 H 2.146503 3.859161 8.638085 1.078886 3.402940 41 H 3.828933 2.159408 8.837482 3.391526 1.079593 42 H 3.353575 4.695481 7.066254 4.017776 5.210573 43 H 7.544200 8.250289 2.210310 8.889864 9.512503 44 H 5.393339 4.648216 8.085625 5.858470 5.160370 45 H 9.206126 9.448436 2.733131 10.574072 10.794116 46 H 7.339125 6.553519 2.660359 8.577759 7.901978 47 H 11.206777 11.074437 4.640878 12.568394 12.452197 48 H 9.751077 8.751531 4.615183 10.961386 10.064417 21 22 23 24 25 21 C 0.000000 22 C 6.794586 0.000000 23 C 4.761432 8.801128 0.000000 24 C 7.896953 2.531793 9.738283 0.000000 25 C 2.087192 7.657346 5.202123 8.123158 0.000000 26 C 8.912047 3.017739 11.033348 1.399114 9.211188 27 C 8.142873 3.764973 9.692621 1.398731 8.033464 28 C 9.995602 4.397477 12.129858 2.417563 10.092348 29 C 9.313939 4.943836 10.918851 2.418325 9.025704 30 C 10.181993 5.202124 12.082417 2.792497 10.011474 31 C 11.437354 6.605328 13.347368 4.219173 11.124924 32 H 4.767327 4.221241 4.829631 5.677527 5.908298 33 H 3.238239 3.781113 6.088280 4.662694 3.880068 34 H 2.642303 4.406631 5.187406 5.938089 4.126742 35 H 6.316210 4.846659 5.701306 4.826441 6.494262 36 H 5.972413 5.788612 4.296466 6.344354 6.424827 37 H 6.863800 4.692699 5.909491 5.329483 7.510085 38 H 3.744396 5.590568 5.040061 5.600079 3.221371 39 H 4.667923 7.183015 3.362953 7.319134 4.212934 40 H 4.590188 8.503079 2.156423 9.959855 5.817797 41 H 5.634990 9.354040 2.137044 9.740900 5.273601 42 H 1.077114 6.822607 4.896035 8.239019 3.143602 43 H 7.510562 1.076283 9.768496 2.937854 8.441214 44 H 3.128074 8.504528 5.727126 8.733148 1.077064 45 H 8.999949 2.719129 11.276578 2.156636 9.517279 46 H 7.567165 4.027402 8.792758 2.139491 7.355878 47 H 10.826205 5.055289 13.115517 3.397025 10.980655 48 H 9.688197 5.882219 11.070217 3.398093 9.187726 26 27 28 29 30 26 C 0.000000 27 C 2.409096 0.000000 28 C 1.381126 2.782172 0.000000 29 C 2.782993 1.382010 2.421670 0.000000 30 C 2.404923 2.404244 1.399017 1.397783 0.000000 31 C 3.708784 3.708928 2.447010 2.446681 1.426676 32 H 6.798920 6.118392 8.060083 7.492804 8.367519 33 H 5.702960 5.017502 6.812978 6.248687 7.052743 34 H 6.926357 6.457304 8.164183 7.769307 8.540715 35 H 6.178767 4.575805 7.104290 5.757567 6.927802 36 H 7.654315 6.269019 8.695243 7.498604 8.630910 37 H 6.517416 5.458592 7.590762 6.699287 7.673578 38 H 6.893383 5.306125 7.759665 6.384550 7.541360 39 H 8.694890 6.926990 9.576573 7.997722 9.270366 40 H 11.122665 10.213478 12.353332 11.538113 12.548115 41 H 11.112817 9.389149 12.037410 10.459177 11.743936 42 H 9.189163 8.638881 10.351569 9.865011 10.663567 43 H 2.908089 4.307774 4.241078 5.305478 5.281290 44 H 9.823976 8.504049 10.603822 9.388660 10.407313 45 H 1.080621 3.394007 2.125333 3.863551 3.378814 46 H 3.383140 1.079585 3.861669 2.140835 3.386959 47 H 2.140117 3.862378 1.080218 3.399824 2.152151 48 H 3.863337 2.141622 3.399978 1.080356 2.150881 31 32 33 34 35 31 C 0.000000 32 H 9.764246 0.000000 33 H 8.371049 3.318631 0.000000 34 H 9.910737 2.561183 1.772614 0.000000 35 H 8.163252 3.051395 4.246427 4.686715 0.000000 36 H 9.900118 2.502386 4.719993 4.512777 1.770725 37 H 8.970894 2.478117 4.894914 4.821610 1.768288 38 H 8.714287 4.021780 2.545181 3.482325 3.454636 39 H 10.416914 4.278803 4.488002 4.651803 3.448865 40 H 13.901405 4.516183 6.118422 4.701595 6.455646 41 H 12.881952 5.766352 6.551582 6.204088 5.486745 42 H 11.964890 4.685950 3.630207 2.540511 6.708267 43 H 6.614180 5.154575 4.596373 5.166511 5.904790 44 H 11.433536 6.842562 4.767269 5.174722 7.103014 45 H 4.570258 6.834455 5.858496 6.893850 6.665192 46 H 4.584524 5.546380 4.580425 6.000724 3.685697 47 H 2.667770 8.937529 7.673757 8.976800 8.131866 48 H 2.667350 8.015423 6.768590 8.332074 5.953065 36 37 38 39 40 36 H 0.000000 37 H 1.767678 0.000000 38 H 3.935552 4.792841 0.000000 39 H 3.062260 4.609413 2.380736 0.000000 40 H 4.977146 6.181384 5.966345 4.938713 0.000000 41 H 4.436841 6.201840 4.705443 2.493247 4.286163 42 H 6.206889 6.988940 4.556945 5.337537 4.234204 43 H 6.830278 5.665697 6.565667 8.234470 9.341326 44 H 7.102164 8.264603 3.738223 4.568647 6.585403 45 H 7.989911 6.770191 7.381728 9.192362 11.158630 46 H 5.410938 4.802542 4.451557 5.925575 9.461354 47 H 9.690547 8.521890 8.767142 10.624957 13.251741 48 H 7.718455 7.075278 6.510433 7.982151 11.878116 41 42 43 44 45 41 H 0.000000 42 H 6.127824 0.000000 43 H 10.392920 7.469102 0.000000 44 H 5.467780 4.156336 9.292082 0.000000 45 H 11.550241 9.157816 2.244042 10.207159 0.000000 46 H 8.379003 8.122320 4.776640 7.799106 4.282110 47 H 13.082084 11.137353 4.688568 11.499703 2.448235 48 H 10.402838 10.324245 6.323714 9.442731 4.943874 46 47 48 46 H 0.000000 47 H 4.941885 0.000000 48 H 2.473588 4.291380 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900890 0.0620270 0.0603178 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3748937076 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3350778162 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125083.chk" B after Tr= -0.000000 0.000001 0.000002 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 363. Iteration 1 A*A^-1 deviation from orthogonality is 3.27D-15 for 1295 811. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 363. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2401 757. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55927188 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 0.000000752 -0.000003185 -0.000001982 2 9 0.000000430 -0.000003379 -0.000000774 3 9 0.000000084 0.000000020 -0.000000553 4 8 -0.000000209 0.000001416 0.000000552 5 7 -0.000000445 -0.000001696 0.000002779 6 7 0.000000454 0.000000142 -0.000001461 7 7 -0.000000957 -0.000000018 0.000004062 8 7 -0.000001019 -0.000002031 0.000004956 9 7 -0.000000428 0.000004772 0.000000401 10 6 -0.000000014 -0.000000221 0.000000073 11 6 0.000000454 -0.000000718 -0.000001916 12 6 -0.000000144 -0.000001849 0.000001372 13 6 0.000000137 -0.000000211 -0.000000168 14 6 0.000000560 0.000001042 -0.000003073 15 6 0.000000288 -0.000001052 -0.000001624 16 6 0.000000241 -0.000001719 -0.000000513 17 6 -0.000000190 0.000001434 0.000000059 18 6 0.000000504 -0.000000657 -0.000001076 19 6 0.000000107 -0.000001716 -0.000000780 20 6 -0.000000110 0.000001512 0.000000046 21 6 -0.000000584 -0.000002959 0.000003691 22 6 0.000000481 -0.000002456 -0.000001840 23 6 0.000000223 -0.000000043 -0.000000329 24 6 0.000000096 0.000000445 -0.000000922 25 6 -0.000000918 -0.000000691 0.000005150 26 6 0.000000176 -0.000000188 -0.000001067 27 6 -0.000000094 0.000002296 -0.000000511 28 6 0.000000010 0.000000821 -0.000000445 29 6 -0.000000349 0.000003446 -0.000000388 30 6 -0.000000143 0.000002700 -0.000000204 31 6 0.000000024 0.000003975 -0.000000120 32 1 0.000000621 -0.000001835 -0.000002359 33 1 -0.000000223 -0.000001638 0.000001658 34 1 0.000000014 -0.000003164 0.000000826 35 1 0.000000410 0.000002202 -0.000002596 36 1 0.000000573 0.000001332 -0.000003195 37 1 0.000000903 0.000000714 -0.000004417 38 1 -0.000000538 0.000001429 0.000001908 39 1 -0.000000274 0.000002629 0.000000477 40 1 0.000000443 -0.000002916 -0.000000995 41 1 -0.000000230 0.000002778 0.000000264 42 1 -0.000000450 -0.000004233 0.000003175 43 1 0.000000525 -0.000003423 -0.000001748 44 1 -0.000001383 0.000000432 0.000006247 45 1 0.000000413 -0.000001612 -0.000001371 46 1 -0.000000043 0.000002872 -0.000000571 47 1 0.000000149 0.000000345 -0.000000715 48 1 -0.000000328 0.000004858 0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006247 RMS 0.000001822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000329 RMS 0.000000058 Search for a local minimum. Step number 86 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 86 DE= 1.14D-11 DEPred=-1.11D-11 R=-1.02D+00 Trust test=-1.02D+00 RLast= 8.00D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00098 0.00218 0.00311 0.00392 0.00631 Eigenvalues --- 0.00845 0.00996 0.01294 0.01456 0.01611 Eigenvalues --- 0.01780 0.01873 0.01955 0.02122 0.02128 Eigenvalues --- 0.02181 0.02189 0.02200 0.02230 0.02235 Eigenvalues --- 0.02242 0.02246 0.02256 0.02280 0.02287 Eigenvalues --- 0.02306 0.02316 0.02321 0.02335 0.02510 Eigenvalues --- 0.02544 0.02605 0.03263 0.03352 0.04044 Eigenvalues --- 0.04842 0.04993 0.05216 0.05388 0.05665 Eigenvalues --- 0.05672 0.05749 0.06033 0.06512 0.06641 Eigenvalues --- 0.07632 0.08269 0.08587 0.09422 0.12561 Eigenvalues --- 0.14675 0.15345 0.15578 0.15987 0.15990 Eigenvalues --- 0.16001 0.16003 0.16005 0.16006 0.16020 Eigenvalues --- 0.16034 0.16062 0.16099 0.16567 0.17280 Eigenvalues --- 0.18119 0.19938 0.20554 0.21825 0.22184 Eigenvalues --- 0.22630 0.22846 0.23093 0.23967 0.24080 Eigenvalues --- 0.24361 0.24658 0.24769 0.24975 0.25083 Eigenvalues --- 0.25278 0.25869 0.26765 0.27146 0.27958 Eigenvalues --- 0.28796 0.29494 0.29963 0.30671 0.32022 Eigenvalues --- 0.33228 0.33806 0.34266 0.34679 0.34961 Eigenvalues --- 0.35018 0.35075 0.35394 0.35535 0.35884 Eigenvalues --- 0.35938 0.35962 0.35991 0.36029 0.36061 Eigenvalues --- 0.36147 0.36327 0.36513 0.36521 0.36938 Eigenvalues --- 0.37610 0.41866 0.42343 0.42834 0.43072 Eigenvalues --- 0.43562 0.45062 0.45455 0.46512 0.46734 Eigenvalues --- 0.47068 0.47404 0.47961 0.48248 0.48355 Eigenvalues --- 0.48634 0.49812 0.50255 0.51954 0.52671 Eigenvalues --- 0.53605 0.53889 0.56082 0.57477 0.61830 Eigenvalues --- 0.65525 0.66497 1.28814 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-5.28973505D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.77840868D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006208 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29424 0.00000 0.00000 0.00000 0.00000 3.29424 R2 3.23197 -0.00000 0.00000 -0.00000 -0.00000 3.23197 R3 2.55482 0.00000 0.00000 0.00000 0.00000 2.55482 R4 2.53272 0.00000 0.00000 0.00000 0.00000 2.53272 R5 2.65782 0.00000 0.00000 0.00000 0.00000 2.65782 R6 1.83609 0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55153 -0.00000 0.00000 0.00000 0.00000 2.55153 R8 2.73095 0.00000 0.00000 0.00000 0.00000 2.73095 R9 2.53005 0.00000 0.00000 0.00000 0.00000 2.53005 R10 2.44772 0.00000 0.00000 -0.00000 -0.00000 2.44772 R11 2.59991 -0.00000 0.00000 0.00000 0.00000 2.59991 R12 2.49500 -0.00000 0.00000 -0.00000 -0.00000 2.49500 R13 2.49655 0.00000 0.00000 0.00000 0.00000 2.49655 R14 2.55513 -0.00000 0.00000 0.00000 0.00000 2.55514 R15 2.19128 -0.00000 0.00000 -0.00000 -0.00000 2.19128 R16 2.93565 0.00000 0.00000 0.00000 0.00000 2.93565 R17 2.91671 0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88452 -0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83490 0.00000 0.00000 0.00000 0.00000 2.83490 R21 2.06058 0.00000 0.00000 -0.00000 -0.00000 2.06058 R22 2.05696 0.00000 0.00000 -0.00000 -0.00000 2.05696 R23 2.05125 0.00000 0.00000 0.00000 0.00000 2.05125 R24 2.62683 0.00000 0.00000 -0.00000 -0.00000 2.62683 R25 2.63089 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.05731 0.00000 0.00000 0.00000 0.00000 2.05731 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62327 -0.00000 0.00000 -0.00000 -0.00000 2.62327 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58624 -0.00000 0.00000 -0.00000 -0.00000 2.58624 R33 2.77128 -0.00000 0.00000 -0.00000 -0.00000 2.77128 R34 2.61400 -0.00000 0.00000 -0.00000 -0.00000 2.61400 R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 -0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 -0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64394 -0.00000 0.00000 0.00000 0.00000 2.64394 R41 2.64322 0.00000 0.00000 -0.00000 -0.00000 2.64322 R42 2.03536 -0.00000 0.00000 -0.00000 -0.00000 2.03536 R43 2.60995 -0.00000 0.00000 0.00000 0.00000 2.60995 R44 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R45 2.61162 0.00000 0.00000 0.00000 0.00000 2.61162 R46 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R47 2.64376 0.00000 0.00000 0.00000 0.00000 2.64376 R48 2.04132 0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64143 0.00000 0.00000 0.00000 0.00000 2.64143 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69603 0.00000 0.00000 0.00000 0.00000 2.69603 A1 1.56030 0.00000 0.00000 -0.00000 -0.00000 1.56030 A2 1.86446 -0.00000 0.00000 0.00000 0.00000 1.86446 A3 2.09305 0.00000 0.00000 -0.00000 -0.00000 2.09305 A4 1.91283 -0.00000 0.00000 -0.00000 -0.00000 1.91283 A5 2.26839 -0.00000 0.00000 0.00000 0.00000 2.26839 A6 1.95332 0.00000 0.00000 0.00000 0.00000 1.95332 A7 1.79044 0.00000 0.00000 0.00000 0.00000 1.79044 A8 1.79170 -0.00000 0.00000 -0.00000 -0.00000 1.79170 A9 1.87202 0.00000 0.00000 -0.00000 -0.00000 1.87202 A10 1.89700 0.00000 0.00000 -0.00000 -0.00000 1.89700 A11 1.92941 -0.00000 0.00000 0.00000 0.00000 1.92941 A12 1.92145 -0.00000 0.00000 0.00000 0.00000 1.92145 A13 1.91214 -0.00000 0.00000 0.00000 0.00000 1.91215 A14 1.93090 0.00000 0.00000 -0.00000 -0.00000 1.93090 A15 1.93901 0.00000 0.00000 -0.00000 -0.00000 1.93901 A16 1.94823 0.00000 0.00000 -0.00000 -0.00000 1.94823 A17 1.85396 -0.00000 0.00000 0.00000 0.00000 1.85396 A18 1.92368 -0.00000 0.00000 0.00000 0.00000 1.92368 A19 1.91271 -0.00000 0.00000 -0.00000 -0.00000 1.91271 A20 1.88398 0.00000 0.00000 0.00000 0.00000 1.88398 A21 1.92838 -0.00000 0.00000 -0.00000 -0.00000 1.92838 A22 1.90165 0.00000 0.00000 -0.00000 -0.00000 1.90165 A23 1.88102 0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89118 0.00000 0.00000 0.00000 0.00000 1.89118 A25 1.95426 -0.00000 0.00000 0.00000 0.00000 1.95426 A26 1.90677 -0.00000 0.00000 0.00000 0.00000 1.90677 A27 2.13823 -0.00000 0.00000 -0.00000 -0.00000 2.13823 A28 2.11114 0.00000 0.00000 0.00000 0.00000 2.11114 A29 2.03381 0.00000 0.00000 0.00000 0.00000 2.03381 A30 1.91715 0.00000 0.00000 0.00000 0.00000 1.91715 A31 1.93000 -0.00000 0.00000 0.00000 0.00000 1.93000 A32 1.92166 -0.00000 0.00000 0.00000 0.00000 1.92166 A33 1.90157 -0.00000 0.00000 -0.00000 -0.00000 1.90157 A34 1.89802 0.00000 0.00000 -0.00000 -0.00000 1.89802 A35 1.89490 -0.00000 0.00000 -0.00000 -0.00000 1.89490 A36 1.98687 -0.00000 0.00000 -0.00000 -0.00000 1.98687 A37 2.11705 0.00000 0.00000 0.00000 0.00000 2.11705 A38 2.17925 -0.00000 0.00000 -0.00000 -0.00000 2.17925 A39 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A40 2.04814 0.00000 0.00000 -0.00000 -0.00000 2.04814 A41 2.15970 -0.00000 0.00000 0.00000 0.00000 2.15970 A42 2.12927 -0.00000 0.00000 -0.00000 -0.00000 2.12927 A43 2.06000 0.00000 0.00000 0.00000 0.00000 2.06000 A44 2.09390 0.00000 0.00000 -0.00000 -0.00000 2.09390 A45 2.00005 -0.00000 0.00000 -0.00000 -0.00000 2.00005 A46 2.07569 -0.00000 0.00000 -0.00000 -0.00000 2.07569 A47 2.20744 0.00000 0.00000 0.00000 0.00000 2.20744 A48 2.04397 -0.00000 0.00000 -0.00000 -0.00000 2.04397 A49 2.11345 -0.00000 0.00000 -0.00000 -0.00000 2.11345 A50 2.12576 0.00000 0.00000 0.00000 0.00000 2.12576 A51 2.06680 0.00000 0.00000 0.00000 0.00000 2.06680 A52 2.12230 -0.00000 0.00000 -0.00000 -0.00000 2.12230 A53 2.09408 -0.00000 0.00000 -0.00000 -0.00000 2.09408 A54 1.92593 -0.00000 0.00000 0.00000 0.00000 1.92593 A55 2.14137 0.00000 0.00000 0.00000 0.00000 2.14137 A56 2.21587 0.00000 0.00000 -0.00000 -0.00000 2.21587 A57 1.92422 0.00000 0.00000 0.00000 0.00000 1.92422 A58 2.10744 -0.00000 0.00000 -0.00000 -0.00000 2.10743 A59 2.25153 -0.00000 0.00000 0.00000 0.00000 2.25153 A60 2.06725 -0.00000 0.00000 0.00000 0.00000 2.06725 A61 2.08313 -0.00000 0.00000 -0.00000 -0.00000 2.08313 A62 2.13281 0.00000 0.00000 0.00000 0.00000 2.13281 A63 2.12401 0.00000 0.00000 0.00000 0.00000 2.12401 A64 2.08449 -0.00000 0.00000 0.00000 0.00000 2.08449 A65 2.07468 0.00000 0.00000 -0.00000 -0.00000 2.07468 A66 2.00367 0.00000 0.00000 -0.00000 -0.00000 2.00367 A67 2.12316 0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15634 -0.00000 0.00000 -0.00000 -0.00000 2.15634 A69 2.10856 0.00000 0.00000 0.00000 0.00000 2.10856 A70 2.09971 -0.00000 0.00000 0.00000 0.00000 2.09971 A71 2.07490 -0.00000 0.00000 -0.00000 -0.00000 2.07490 A72 2.10904 0.00000 0.00000 0.00000 0.00000 2.10904 A73 2.07365 0.00000 0.00000 0.00000 0.00000 2.07365 A74 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A75 2.09042 0.00000 0.00000 0.00000 0.00000 2.09042 A76 2.09975 0.00000 0.00000 -0.00000 -0.00000 2.09974 A77 2.09302 -0.00000 0.00000 0.00000 0.00000 2.09302 A78 2.08988 -0.00000 0.00000 -0.00000 -0.00000 2.08988 A79 2.10073 0.00000 0.00000 -0.00000 -0.00000 2.10073 A80 2.09257 0.00000 0.00000 0.00000 0.00000 2.09257 A81 2.09378 -0.00000 0.00000 -0.00000 -0.00000 2.09378 A82 2.09418 0.00000 0.00000 0.00000 0.00000 2.09418 A83 2.09522 0.00000 0.00000 0.00000 0.00000 2.09522 A84 3.14185 -0.00000 0.00000 -0.00000 -0.00000 3.14185 A85 3.14202 0.00000 0.00000 0.00000 0.00000 3.14202 D1 0.00567 -0.00000 0.00000 -0.00000 -0.00000 0.00567 D2 -3.13056 -0.00000 0.00000 -0.00000 -0.00000 -3.13056 D3 -0.00498 -0.00000 0.00000 -0.00000 -0.00000 -0.00498 D4 3.13798 0.00000 0.00000 0.00000 0.00000 3.13799 D5 -2.88983 -0.00000 0.00000 0.00001 0.00001 -2.88982 D6 -0.81287 -0.00000 0.00000 0.00001 0.00001 -0.81286 D7 1.30954 0.00000 0.00000 0.00001 0.00001 1.30955 D8 3.02678 -0.00000 0.00000 -0.00001 -0.00001 3.02677 D9 0.01445 -0.00000 0.00000 0.00000 0.00000 0.01445 D10 -1.01135 -0.00000 0.00000 -0.00001 -0.00001 -1.01136 D11 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1.26332 -0.00000 0.00000 -0.00000 -0.00000 1.26332 D48 -3.04010 -0.00000 0.00000 -0.00001 -0.00001 -3.04012 D49 0.10113 -0.00000 0.00000 -0.00001 -0.00001 0.10112 D50 1.18366 -0.00000 0.00000 -0.00001 -0.00001 1.18365 D51 -1.95828 -0.00000 0.00000 -0.00001 -0.00001 -1.95830 D52 -0.93783 -0.00000 0.00000 -0.00001 -0.00001 -0.93785 D53 2.20340 -0.00000 0.00000 -0.00002 -0.00002 2.20339 D54 1.12642 0.00000 0.00000 -0.00001 -0.00001 1.12641 D55 -0.97300 0.00000 0.00000 -0.00001 -0.00001 -0.97300 D56 -3.06702 0.00000 0.00000 -0.00001 -0.00001 -3.06702 D57 -1.04244 -0.00000 0.00000 -0.00001 -0.00001 -1.04245 D58 3.14133 -0.00000 0.00000 -0.00001 -0.00001 3.14132 D59 1.04731 -0.00000 0.00000 -0.00001 -0.00001 1.04730 D60 -3.11340 -0.00000 0.00000 -0.00001 -0.00001 -3.11341 D61 1.07037 -0.00000 0.00000 -0.00001 -0.00001 1.07036 D62 -1.02365 -0.00000 0.00000 -0.00001 -0.00001 -1.02366 D63 1.84471 -0.00000 0.00000 -0.00004 -0.00004 1.84467 D64 -1.29090 -0.00000 0.00000 -0.00004 -0.00004 -1.29095 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-0.00000 -0.00000 -3.13963 D102 0.00729 -0.00000 0.00000 -0.00000 -0.00000 0.00729 D103 0.00227 -0.00000 0.00000 -0.00000 -0.00000 0.00227 D104 -3.13400 0.00000 0.00000 -0.00000 -0.00000 -3.13401 D105 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 D106 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D107 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D108 -3.14141 -0.00000 0.00000 0.00000 0.00000 -3.14141 D109 -0.00169 0.00000 0.00000 0.00000 0.00000 -0.00169 D110 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D111 3.13466 -0.00000 0.00000 0.00000 0.00000 3.13466 D112 -0.00406 -0.00000 0.00000 0.00000 0.00000 -0.00406 D113 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D114 -3.14099 -0.00000 0.00000 -0.00000 -0.00000 -3.14099 D115 3.13998 0.00000 0.00000 0.00000 0.00000 3.13998 D116 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13897 -0.00000 0.00000 0.00000 0.00000 3.13897 D120 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D121 0.00059 -0.00000 0.00000 -0.00000 -0.00000 0.00059 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D124 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000294 0.000006 NO RMS Displacement 0.000062 0.000004 NO Predicted change in Energy=-2.695516D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746899 -1.564085 2.599613 2 9 0 -3.557596 -0.955840 1.729727 3 9 0 -6.923182 -0.957249 -1.513012 4 8 0 -0.782838 0.323504 -1.210031 5 7 0 -2.190927 1.985917 0.815903 6 7 0 1.565317 -1.041168 0.233483 7 7 0 -1.983128 2.729360 -0.291880 8 7 0 -3.806871 3.454458 0.811445 9 7 0 8.667551 0.760159 -1.745568 10 6 0 -1.504058 -0.181377 -0.113191 11 6 0 -0.862948 -1.542754 0.272728 12 6 0 -1.381237 0.814037 1.059979 13 6 0 -2.968622 -0.393986 -0.487098 14 6 0 -0.774565 -2.470479 -0.935675 15 6 0 0.493561 -1.360704 0.886916 16 6 0 -3.929622 -0.773415 0.442833 17 6 0 -3.407206 -0.212882 -1.795947 18 6 0 2.658505 -0.932415 1.061722 19 6 0 -5.260529 -0.969419 0.133579 20 6 0 -4.733915 -0.399034 -2.159560 21 6 0 -3.286758 2.421420 1.449934 22 6 0 2.399196 -1.179518 2.382597 23 6 0 -5.637079 -0.774516 -1.183107 24 6 0 3.955965 -0.572924 0.480365 25 6 0 -2.977249 3.597040 -0.246678 26 6 0 5.120950 -0.527791 1.253858 27 6 0 4.037545 -0.266562 -0.881963 28 6 0 6.333104 -0.184603 0.687805 29 6 0 5.244993 0.077243 -1.459736 30 6 0 6.401477 0.120394 -0.675848 31 6 0 7.651567 0.473505 -1.265758 32 1 0 -1.516157 -1.984535 1.025816 33 1 0 -0.338971 1.115966 1.145681 34 1 0 -1.705571 0.376911 1.999121 35 1 0 -0.101739 -2.047447 -1.677233 36 1 0 -1.756306 -2.606961 -1.385995 37 1 0 -0.393762 -3.444114 -0.632779 38 1 0 -1.027182 1.259536 -1.300474 39 1 0 -2.679504 0.075320 -2.539568 40 1 0 -5.971721 -1.259431 0.891269 41 1 0 -5.066842 -0.257668 -3.176761 42 1 0 -3.654140 1.967687 2.355103 43 1 0 3.073918 -1.158303 3.220860 44 1 0 -3.099303 4.356420 -1.000674 45 1 0 5.085782 -0.766948 2.307096 46 1 0 3.138008 -0.301516 -1.477877 47 1 0 7.227711 -0.153395 1.292433 48 1 0 5.299078 0.312980 -2.512671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433435 0.000000 3 F 8.724223 4.673598 0.000000 4 O 4.518459 4.240069 6.279805 0.000000 5 N 4.941149 3.369984 6.039893 2.975020 0.000000 6 N 2.557699 5.337628 8.666712 3.075694 4.859200 7 N 5.852132 4.488490 6.283819 2.841098 1.350211 8 N 7.008576 4.511774 5.880276 4.799377 2.183554 9 N 9.328421 12.824841 15.686763 9.475617 11.223643 10 C 3.786554 2.865861 5.650521 1.406457 2.456047 11 C 2.829567 3.119045 6.344929 2.384935 3.809211 12 C 3.543289 2.884019 6.361673 2.398260 1.445155 13 C 4.970111 2.361542 4.124113 2.411447 2.822510 14 C 3.954069 4.140503 6.358355 2.807434 4.993353 15 C 1.743236 4.157658 7.805800 2.977069 4.290850 16 C 5.210250 1.351953 3.580576 3.719872 3.282706 17 C 6.197038 3.606242 3.605027 2.741955 3.624336 18 C 2.533447 6.251935 9.921623 4.310573 5.665164 19 C 6.521053 2.334063 2.340048 4.850428 4.315325 20 C 7.351625 4.101257 2.350004 4.127309 4.583466 21 C 5.785880 3.399635 5.780833 4.212634 1.338844 22 C 1.710285 5.996636 10.106033 5.029055 5.791695 23 C 7.462409 3.583535 1.340257 4.976950 4.846854 24 C 3.971362 7.626345 11.066937 5.110507 6.666674 25 C 6.971933 4.997168 6.157559 4.057034 2.084010 26 C 4.692259 8.702118 12.365320 6.453695 7.744294 27 C 4.963193 8.061154 11.000583 4.867433 6.837418 28 C 6.063305 9.975287 13.459929 7.382180 8.796970 29 C 6.277350 9.419422 12.212186 6.038024 8.007151 30 C 6.748360 10.301855 13.394353 7.207010 8.918234 31 C 8.171126 11.690222 14.646894 8.435922 10.173268 32 H 2.788375 2.391899 6.061096 3.296031 4.032849 33 H 3.236619 3.872085 7.397209 2.524756 2.072513 34 H 3.184754 2.297563 6.429505 3.339603 2.055353 35 H 4.386939 4.974127 6.909963 2.510694 5.181550 36 H 4.820653 3.959618 5.425338 3.092933 5.111926 37 H 3.909472 4.667204 7.042203 3.831390 5.900315 38 H 5.131362 4.526920 6.302549 0.971617 2.522100 39 H 6.390544 4.478974 4.486515 2.329507 3.892078 40 H 6.939100 2.573553 2.603297 5.817702 4.983208 41 H 8.298963 5.180626 2.589106 4.749576 5.407950 42 H 5.648216 2.991224 5.848435 4.863939 2.123785 43 H 2.442463 6.800107 11.063090 6.058310 6.586997 44 H 7.925132 5.990427 6.566552 4.655561 3.121600 45 H 4.421188 8.664700 12.603359 6.928201 7.921642 46 H 4.892587 7.453052 10.082597 3.979375 6.236291 47 H 6.760155 10.823955 14.448684 8.405870 9.670289 48 H 7.097969 9.901946 12.328684 6.219862 8.365304 6 7 8 9 10 6 N 0.000000 7 N 5.204262 0.000000 8 N 7.028876 2.251474 0.000000 9 N 7.589674 10.928308 13.015713 0.000000 10 C 3.206320 2.955305 4.401954 10.344698 0.000000 11 C 2.479839 4.452476 5.824863 10.010362 1.553481 12 C 3.578696 2.420384 3.594064 10.433223 1.543457 13 C 4.636236 3.280945 4.147216 11.760796 1.526420 14 C 2.980756 5.377121 6.881293 10.012317 2.539416 15 C 1.295276 4.924649 6.456408 8.845459 2.526165 16 C 5.505440 4.074074 4.245687 12.877489 2.557935 17 C 5.434209 3.598195 4.517478 12.114005 2.540597 18 C 1.375815 6.065112 7.817185 6.845021 4.389921 19 C 6.826954 4.960175 4.705668 14.160298 3.846164 20 C 6.768996 4.565294 4.953351 13.457875 3.829749 21 C 6.083741 2.197316 1.321118 12.485053 3.520786 22 C 2.309369 6.452667 7.903007 7.752185 4.739265 23 C 7.345225 5.140311 5.021167 14.397709 4.310266 24 C 2.448551 6.839172 8.751632 5.378748 5.506130 25 C 6.509872 1.320299 1.352119 12.078739 4.057652 26 C 3.734602 7.966572 9.785706 4.820140 6.773445 27 C 2.820664 6.750722 8.845818 4.820469 5.595322 28 C 4.865378 8.866266 10.773911 3.501931 7.877989 29 C 4.202124 7.787383 9.924721 3.501711 6.886926 30 C 5.056140 8.789524 10.841513 2.586251 7.931275 31 C 6.448596 9.943071 12.020676 1.159574 9.251094 32 H 3.318617 4.916828 5.905589 10.905129 2.132806 33 H 3.018550 2.715303 4.196021 9.465904 2.150647 34 H 3.978333 3.295412 3.911181 11.035000 2.194118 35 H 2.728096 5.317586 7.084666 9.208027 2.809795 36 H 4.013427 5.452051 6.765676 10.960091 2.750840 37 H 3.219091 6.383892 7.831053 10.050950 3.485424 38 H 3.790424 2.022740 4.123659 9.717784 1.926988 39 H 5.191807 3.546966 4.890687 11.395398 2.708297 40 H 7.568835 5.763607 5.187841 15.011327 4.704376 41 H 7.498610 5.172443 5.592244 13.846221 4.699437 42 H 6.387270 3.221637 2.148650 13.042151 3.915840 43 H 3.348734 7.281962 8.627172 7.722346 5.747011 44 H 7.239874 2.096559 2.144286 12.326671 4.891220 45 H 4.094965 8.303513 9.956732 5.620072 7.044620 46 H 2.439097 6.067852 8.220686 5.636901 4.839998 47 H 5.828569 9.780587 11.619379 3.483844 8.844227 48 H 4.828670 7.987574 10.190042 3.483536 7.230806 11 12 13 14 15 11 C 0.000000 12 C 2.538278 0.000000 13 C 2.516121 2.524392 0.000000 14 C 1.526016 3.890853 3.054002 0.000000 15 C 1.500162 2.876512 3.848268 2.482254 0.000000 16 C 3.166277 3.065149 1.390058 3.838580 4.484046 17 C 3.538535 3.649031 1.392207 3.573180 4.871472 18 C 3.660008 4.401092 5.861169 4.259250 2.213814 19 C 4.436980 4.368962 2.443195 4.849779 5.816371 20 C 4.712590 4.803897 2.431752 4.633059 6.126364 21 C 4.793261 2.523243 3.432174 5.994408 5.377013 22 C 3.901931 4.473841 6.137236 4.769724 2.429266 23 C 5.049947 5.066273 2.783863 5.155730 6.497181 24 C 4.919919 5.544848 6.994134 5.289971 3.574090 25 C 5.581893 3.464060 3.998270 6.491635 6.157173 26 C 6.148155 6.642028 8.275869 6.582188 4.716050 27 C 5.193921 5.856794 7.018442 5.293065 4.109246 28 C 7.334850 7.787609 9.377971 7.640672 5.960127 29 C 6.552310 7.127324 8.284416 6.557484 5.490953 30 C 7.512505 8.004054 9.386105 7.633853 6.288032 31 C 8.884211 9.333625 10.683972 8.931724 7.696452 32 H 1.090410 2.802031 2.632187 2.152568 2.108892 33 H 2.846997 1.088497 3.443978 4.169457 2.625636 34 H 2.715798 1.085477 2.893245 4.193737 3.015375 35 H 2.153254 4.161435 3.517012 1.086995 2.720452 36 H 2.163790 4.222167 2.678616 1.088684 3.432373 37 H 2.157602 4.687471 3.994296 1.088449 2.727162 38 H 3.217883 2.428078 2.676734 3.756316 3.736709 39 H 3.718474 3.897170 2.125198 3.561230 4.885826 40 H 5.153875 5.039868 3.415772 5.640461 6.466077 41 H 5.587767 5.716834 3.414000 5.323780 6.974829 42 H 4.944718 2.859081 3.758397 6.230449 5.516991 43 H 4.933376 5.329910 7.130597 5.814586 3.485183 44 H 6.436078 4.443706 4.779874 7.212155 7.011218 45 H 6.334660 6.773267 8.533466 6.910951 4.843340 46 H 4.540148 5.301768 6.187174 4.506286 3.702327 47 H 8.272175 8.666254 10.353251 8.623790 6.853526 48 H 7.012330 7.592200 8.541523 6.864670 6.119755 16 17 18 19 20 16 C 0.000000 17 C 2.366274 0.000000 18 C 6.619042 6.743652 0.000000 19 C 1.380351 2.780328 7.973325 0.000000 20 C 2.749455 1.388173 8.081400 2.420981 0.000000 21 C 3.410938 4.182081 6.837037 4.138400 4.803923 22 C 6.631858 7.218650 1.368580 7.985837 8.492444 23 C 2.357773 2.379777 8.595400 1.383271 1.382083 24 C 7.888225 7.715408 1.466496 9.231534 9.083692 25 C 4.525850 4.135287 7.347761 5.119619 4.765879 26 C 9.090157 9.062557 2.502853 10.451085 10.430071 27 C 8.092450 7.500838 2.474474 9.379739 8.865005 28 C 10.282522 10.052038 3.768516 11.633375 11.429452 29 C 9.408344 8.663588 3.750610 10.677084 10.014749 30 C 10.429858 9.878054 4.258802 11.740751 11.245806 31 C 11.772766 11.092731 5.685458 13.067608 12.448308 32 H 2.762516 3.831079 4.305352 3.980812 4.797332 33 H 4.117831 4.453435 3.631497 5.440121 5.703979 34 H 2.948167 4.200710 4.651688 4.234451 5.202652 35 H 4.557470 3.782306 4.045259 5.572638 4.940340 36 H 3.380800 2.936860 5.318457 4.155746 3.786753 37 H 4.559811 4.568880 4.300733 5.513332 5.517290 38 H 3.949199 2.842186 4.895805 4.994594 4.150753 39 H 3.343331 1.079621 6.517603 3.859907 2.142434 40 H 2.146503 3.859162 8.638102 1.078886 3.402941 41 H 3.828932 2.159408 8.837477 3.391526 1.079593 42 H 3.353551 4.695431 7.066323 4.017741 5.210515 43 H 7.544212 8.250281 2.210310 8.889881 9.512500 44 H 5.393362 4.648202 8.085642 5.858497 5.160360 45 H 9.206140 9.448428 2.733131 10.574087 10.794110 46 H 7.339156 6.553537 2.660360 8.577779 7.901985 47 H 11.206798 11.074434 4.640877 12.568411 12.452192 48 H 9.751111 8.751549 4.615183 10.961409 10.064423 21 22 23 24 25 21 C 0.000000 22 C 6.794607 0.000000 23 C 4.761399 8.801135 0.000000 24 C 7.897038 2.531793 9.738289 0.000000 25 C 2.087192 7.657333 5.202124 8.123217 0.000000 26 C 8.912119 3.017739 11.033352 1.399114 9.211226 27 C 8.142998 3.764973 9.692629 1.398731 8.033576 28 C 9.995697 4.397477 12.129863 2.417564 10.092411 29 C 9.314082 4.943837 10.918860 2.418326 9.025837 30 C 10.182120 5.202125 12.082425 2.792498 10.011581 31 C 11.437496 6.605330 13.347377 4.219174 11.125049 32 H 4.767321 4.221243 4.829646 5.677525 5.908300 33 H 3.238245 3.781106 6.088278 4.662775 3.880065 34 H 2.642306 4.406657 5.187400 5.938164 4.126743 35 H 6.316194 4.846668 5.701272 4.826428 6.494250 36 H 5.972386 5.788616 4.296442 6.344340 6.424825 37 H 6.863790 4.692707 5.909482 5.329441 7.510081 38 H 3.744383 5.590533 5.040069 5.600094 3.221362 39 H 4.667876 7.183001 3.362953 7.319130 4.212897 40 H 4.590185 8.503099 2.156424 9.959874 5.817825 41 H 5.634937 9.354035 2.137044 9.740893 5.273571 42 H 1.077114 6.822648 4.895984 8.239117 3.143603 43 H 7.510579 1.076283 9.768504 2.937855 8.441192 44 H 3.128074 8.504506 5.727136 8.733197 1.077063 45 H 8.999991 2.719128 11.276582 2.156636 9.517280 46 H 7.567303 4.027404 8.792768 2.139492 7.356015 47 H 10.826290 5.055289 13.115522 3.397025 10.980703 48 H 9.688362 5.882220 11.070227 3.398094 9.187893 26 27 28 29 30 26 C 0.000000 27 C 2.409095 0.000000 28 C 1.381126 2.782171 0.000000 29 C 2.782992 1.382011 2.421669 0.000000 30 C 2.404924 2.404244 1.399017 1.397783 0.000000 31 C 3.708784 3.708928 2.447011 2.446681 1.426677 32 H 6.798920 6.118387 8.060081 7.492800 8.367516 33 H 5.703015 5.017630 6.813054 6.248823 7.052855 34 H 6.926420 6.457405 8.164260 7.769416 8.540812 35 H 6.178765 4.575771 7.104280 5.757530 6.927779 36 H 7.654308 6.268990 8.695230 7.498572 8.630886 37 H 6.517392 5.458517 7.590723 6.699207 7.673516 38 H 6.893380 5.306184 7.759678 6.384618 7.541404 39 H 8.694879 6.926997 9.576565 7.997730 9.270367 40 H 11.122685 10.213499 12.353355 11.538136 12.548139 41 H 11.112806 9.389145 12.037399 10.459172 11.743927 42 H 9.189253 8.639010 10.351680 9.865158 10.663704 43 H 2.908089 4.307776 4.241079 5.305480 5.281292 44 H 9.824002 8.504156 10.603875 9.388789 10.407413 45 H 1.080621 3.394006 2.125333 3.863551 3.378814 46 H 3.383140 1.079584 3.861669 2.140834 3.386958 47 H 2.140117 3.862378 1.080218 3.399823 2.152151 48 H 3.863337 2.141622 3.399977 1.080356 2.150882 31 32 33 34 35 31 C 0.000000 32 H 9.764243 0.000000 33 H 8.371169 3.318621 0.000000 34 H 9.910842 2.561177 1.772614 0.000000 35 H 8.163226 3.051395 4.246446 4.686723 0.000000 36 H 9.900091 2.502382 4.720001 4.512768 1.770725 37 H 8.970826 2.478119 4.894921 4.821615 1.768287 38 H 8.714340 4.021781 2.545176 3.482322 3.454639 39 H 10.416917 4.278824 4.487994 4.651795 3.448860 40 H 13.901432 4.516185 6.118424 4.701595 6.455607 41 H 12.881943 5.766375 6.551575 6.204078 5.486724 42 H 11.965042 4.685940 3.630218 2.540515 6.708248 43 H 6.614182 5.154577 4.596354 5.166530 5.904802 44 H 11.433657 6.842567 4.767265 5.174723 7.103002 45 H 4.570259 6.834456 5.858514 6.893890 6.665203 46 H 4.584524 5.546376 4.580577 6.000836 3.685645 47 H 2.667771 8.937527 7.673818 8.976868 8.131862 48 H 2.667351 8.015416 6.768746 8.332194 5.953016 36 37 38 39 40 36 H 0.000000 37 H 1.767678 0.000000 38 H 3.935573 4.792844 0.000000 39 H 3.062296 4.609433 2.380733 0.000000 40 H 4.977097 6.181358 5.966356 4.938714 0.000000 41 H 4.436853 6.201850 4.705445 2.493246 4.286163 42 H 6.206851 6.988926 4.556933 5.337487 4.234180 43 H 6.830285 5.665710 6.565624 8.234453 9.341349 44 H 7.102168 8.264600 3.738216 4.568615 6.585439 45 H 7.989915 6.770191 7.381702 9.192346 11.158650 46 H 5.410899 4.802449 4.451647 5.925592 9.461375 47 H 9.690538 8.521861 8.767143 10.624945 13.251764 48 H 7.718413 7.075180 6.510527 7.982166 11.878140 41 42 43 44 45 41 H 0.000000 42 H 6.127760 0.000000 43 H 10.392914 7.469144 0.000000 44 H 5.467757 4.156336 9.292049 0.000000 45 H 11.550230 9.157880 2.244041 10.207148 0.000000 46 H 8.379003 8.122456 4.776643 7.799240 4.282110 47 H 13.082071 11.137457 4.688568 11.499739 2.448234 48 H 10.402834 10.324408 6.323716 9.442900 4.943874 46 47 48 46 H 0.000000 47 H 4.941885 0.000000 48 H 2.473586 4.291381 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900904 0.0620264 0.0603177 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3732711037 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3334552004 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125083.chk" B after Tr= 0.000001 -0.000003 -0.000003 Rot= 1.000000 0.000002 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 384. Iteration 1 A*A^-1 deviation from orthogonality is 4.30D-15 for 1457 486. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 384. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 2797 2622. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55927188 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 0.000000552 -0.000003426 -0.000002158 2 9 0.000000342 -0.000003270 -0.000000946 3 9 0.000000246 0.000000029 -0.000000433 4 8 -0.000000072 0.000001313 0.000000675 5 7 -0.000000507 -0.000001905 0.000002641 6 7 0.000000447 0.000000142 -0.000001495 7 7 -0.000000700 -0.000000381 0.000003974 8 7 -0.000000951 -0.000002252 0.000004940 9 7 -0.000000454 0.000004824 0.000000316 10 6 0.000000176 -0.000000262 -0.000000140 11 6 0.000000305 -0.000000421 -0.000001786 12 6 -0.000000233 -0.000001460 0.000001385 13 6 -0.000000161 -0.000000222 -0.000000128 14 6 0.000000639 0.000000794 -0.000003194 15 6 0.000000451 -0.000000990 -0.000001545 16 6 0.000000057 -0.000001834 -0.000000392 17 6 -0.000000111 0.000001360 0.000000180 18 6 -0.000000026 -0.000000770 -0.000001433 19 6 0.000000660 -0.000001633 -0.000000473 20 6 -0.000000147 0.000001471 0.000000066 21 6 -0.000000420 -0.000002719 0.000004005 22 6 0.000000681 -0.000002411 -0.000001507 23 6 -0.000000180 -0.000000004 -0.000000772 24 6 0.000000425 0.000000536 -0.000000930 25 6 -0.000001296 -0.000000411 0.000005406 26 6 0.000000255 -0.000000242 -0.000000994 27 6 -0.000000023 0.000002397 -0.000000815 28 6 0.000000048 0.000000846 -0.000000507 29 6 -0.000000311 0.000003396 -0.000000184 30 6 -0.000000180 0.000002742 -0.000000396 31 6 -0.000000174 0.000003860 0.000000191 32 1 0.000000589 -0.000001776 -0.000002362 33 1 -0.000000281 -0.000001621 0.000001724 34 1 0.000000027 -0.000003248 0.000000706 35 1 0.000000438 0.000002243 -0.000002606 36 1 0.000000648 0.000001366 -0.000003133 37 1 0.000000888 0.000000765 -0.000004414 38 1 -0.000000574 0.000001388 0.000001914 39 1 -0.000000274 0.000002599 0.000000524 40 1 0.000000345 -0.000002900 -0.000001024 41 1 -0.000000256 0.000002767 0.000000220 42 1 -0.000000375 -0.000004190 0.000003015 43 1 0.000000651 -0.000003397 -0.000001723 44 1 -0.000001314 0.000000415 0.000006157 45 1 0.000000377 -0.000001605 -0.000001367 46 1 -0.000000069 0.000002855 -0.000000511 47 1 0.000000178 0.000000353 -0.000000727 48 1 -0.000000334 0.000004886 0.000000057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006157 RMS 0.000001824 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 0.000000068 Search for a local minimum. Step number 87 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 87 DE= -3.32D-11 DEPred=-2.70D-11 R= 1.23D+00 Trust test= 1.23D+00 RLast= 1.48D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00088 0.00247 0.00352 0.00377 0.00636 Eigenvalues --- 0.00829 0.00990 0.01249 0.01459 0.01611 Eigenvalues --- 0.01762 0.01873 0.01955 0.02122 0.02126 Eigenvalues --- 0.02181 0.02187 0.02200 0.02231 0.02235 Eigenvalues --- 0.02242 0.02246 0.02256 0.02281 0.02286 Eigenvalues --- 0.02306 0.02316 0.02321 0.02335 0.02506 Eigenvalues --- 0.02543 0.02606 0.03264 0.03354 0.04021 Eigenvalues --- 0.04811 0.04997 0.05214 0.05385 0.05661 Eigenvalues --- 0.05676 0.05748 0.06040 0.06498 0.06635 Eigenvalues --- 0.07655 0.08283 0.08596 0.09427 0.12571 Eigenvalues --- 0.14480 0.15405 0.15591 0.15989 0.15991 Eigenvalues --- 0.15997 0.16002 0.16005 0.16005 0.16015 Eigenvalues --- 0.16033 0.16059 0.16098 0.16553 0.17307 Eigenvalues --- 0.18073 0.19978 0.20589 0.21888 0.22146 Eigenvalues --- 0.22558 0.22869 0.23064 0.23901 0.24052 Eigenvalues --- 0.24346 0.24709 0.24768 0.24974 0.25085 Eigenvalues --- 0.25286 0.25868 0.26718 0.27041 0.27824 Eigenvalues --- 0.28753 0.29493 0.29926 0.30720 0.31946 Eigenvalues --- 0.33266 0.33818 0.34287 0.34705 0.34961 Eigenvalues --- 0.35018 0.35074 0.35421 0.35525 0.35868 Eigenvalues --- 0.35938 0.35957 0.35996 0.36032 0.36065 Eigenvalues --- 0.36147 0.36324 0.36499 0.36516 0.36940 Eigenvalues --- 0.37657 0.41759 0.42265 0.42875 0.43107 Eigenvalues --- 0.43562 0.44920 0.45463 0.46481 0.46706 Eigenvalues --- 0.47132 0.47419 0.47996 0.48234 0.48354 Eigenvalues --- 0.48596 0.49814 0.50304 0.51934 0.52663 Eigenvalues --- 0.53599 0.53942 0.56080 0.57482 0.61640 Eigenvalues --- 0.65492 0.66525 1.28726 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-7.79417866D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.77490128D-04 Quartic linear search produced a step of -0.22058. Iteration 1 RMS(Cart)= 0.00001181 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29424 -0.00000 -0.00000 -0.00000 -0.00000 3.29424 R2 3.23197 0.00000 0.00000 0.00000 0.00000 3.23197 R3 2.55482 -0.00000 -0.00000 -0.00000 -0.00000 2.55482 R4 2.53272 -0.00000 -0.00000 -0.00000 -0.00000 2.53272 R5 2.65782 -0.00000 -0.00000 0.00000 -0.00000 2.65782 R6 1.83609 -0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55153 -0.00000 -0.00000 -0.00000 -0.00000 2.55153 R8 2.73095 -0.00000 -0.00000 -0.00000 -0.00000 2.73095 R9 2.53005 0.00000 -0.00000 -0.00000 -0.00000 2.53005 R10 2.44772 0.00000 0.00000 0.00000 0.00000 2.44772 R11 2.59991 -0.00000 -0.00000 -0.00000 -0.00000 2.59991 R12 2.49500 0.00000 0.00000 0.00000 0.00000 2.49500 R13 2.49655 -0.00000 -0.00000 0.00000 0.00000 2.49655 R14 2.55514 -0.00000 -0.00000 -0.00000 -0.00000 2.55514 R15 2.19128 -0.00000 0.00000 -0.00000 -0.00000 2.19128 R16 2.93565 -0.00000 -0.00000 -0.00000 -0.00000 2.93565 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88452 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83490 0.00000 -0.00000 0.00000 0.00000 2.83490 R21 2.06058 0.00000 0.00000 0.00000 0.00000 2.06058 R22 2.05696 -0.00000 0.00000 -0.00000 -0.00000 2.05696 R23 2.05125 -0.00000 -0.00000 -0.00000 -0.00000 2.05125 R24 2.62683 0.00000 0.00000 0.00000 0.00000 2.62683 R25 2.63089 -0.00000 -0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05731 -0.00000 -0.00000 -0.00000 -0.00000 2.05731 R28 2.05687 -0.00000 -0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 -0.00000 -0.00000 -0.00000 2.60848 R30 2.62327 0.00000 0.00000 0.00000 0.00000 2.62327 R31 2.04019 -0.00000 -0.00000 -0.00000 -0.00000 2.04019 R32 2.58624 0.00000 0.00000 0.00000 0.00000 2.58624 R33 2.77128 0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61400 0.00000 0.00000 0.00000 0.00000 2.61400 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 -0.00000 -0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03545 -0.00000 -0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64394 -0.00000 -0.00000 0.00000 0.00000 2.64394 R41 2.64322 0.00000 0.00000 0.00000 0.00000 2.64322 R42 2.03536 0.00000 0.00000 0.00000 0.00000 2.03536 R43 2.60995 -0.00000 -0.00000 -0.00000 -0.00000 2.60995 R44 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R45 2.61162 -0.00000 -0.00000 -0.00000 -0.00000 2.61162 R46 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R47 2.64376 0.00000 -0.00000 0.00000 0.00000 2.64376 R48 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64143 0.00000 -0.00000 0.00000 0.00000 2.64143 R50 2.04158 0.00000 -0.00000 0.00000 0.00000 2.04158 R51 2.69603 0.00000 -0.00000 0.00000 0.00000 2.69603 A1 1.56030 0.00000 0.00000 -0.00000 0.00000 1.56030 A2 1.86446 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000066 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-9.529200D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746896 -1.564096 2.599606 2 9 0 -3.557596 -0.955833 1.729727 3 9 0 -6.923187 -0.957244 -1.513006 4 8 0 -0.782839 0.323501 -1.210037 5 7 0 -2.190922 1.985915 0.815902 6 7 0 1.565316 -1.041172 0.233478 7 7 0 -1.983131 2.729355 -0.291885 8 7 0 -3.806857 3.454467 0.811461 9 7 0 8.667550 0.760173 -1.745558 10 6 0 -1.504058 -0.181379 -0.113196 11 6 0 -0.862950 -1.542757 0.272722 12 6 0 -1.381233 0.814034 1.059975 13 6 0 -2.968624 -0.393987 -0.487100 14 6 0 -0.774567 -2.470482 -0.935682 15 6 0 0.493560 -1.360709 0.886910 16 6 0 -3.929623 -0.773411 0.442834 17 6 0 -3.407209 -0.212886 -1.795949 18 6 0 2.658503 -0.932420 1.061718 19 6 0 -5.260531 -0.969412 0.133582 20 6 0 -4.733919 -0.399037 -2.159560 21 6 0 -3.286742 2.421428 1.449947 22 6 0 2.399194 -1.179527 2.382592 23 6 0 -5.637082 -0.774513 -1.183104 24 6 0 3.955964 -0.572927 0.480363 25 6 0 -2.977247 3.597041 -0.246672 26 6 0 5.120944 -0.527775 1.253864 27 6 0 4.037549 -0.266579 -0.881967 28 6 0 6.333098 -0.184583 0.687814 29 6 0 5.244997 0.077230 -1.459737 30 6 0 6.401476 0.120399 -0.675843 31 6 0 7.651566 0.473515 -1.265750 32 1 0 -1.516159 -1.984538 1.025810 33 1 0 -0.338966 1.115961 1.145674 34 1 0 -1.705565 0.376907 1.999117 35 1 0 -0.101743 -2.047448 -1.677241 36 1 0 -1.756309 -2.606964 -1.386001 37 1 0 -0.393763 -3.444115 -0.632787 38 1 0 -1.027185 1.259532 -1.300481 39 1 0 -2.679507 0.075312 -2.539571 40 1 0 -5.971723 -1.259420 0.891273 41 1 0 -5.066847 -0.257673 -3.176760 42 1 0 -3.654116 1.967699 2.355121 43 1 0 3.073916 -1.158315 3.220855 44 1 0 -3.099305 4.356420 -1.000669 45 1 0 5.085771 -0.766918 2.307104 46 1 0 3.138015 -0.301546 -1.477885 47 1 0 7.227702 -0.153361 1.292446 48 1 0 5.299086 0.312956 -2.512674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433433 0.000000 3 F 8.724220 4.673598 0.000000 4 O 4.518461 4.240069 6.279806 0.000000 5 N 4.941149 3.369979 6.039895 2.975021 0.000000 6 N 2.557699 5.337628 8.666714 3.075695 4.859197 7 N 5.852135 4.488481 6.283812 2.841098 1.350211 8 N 7.008573 4.511772 5.880293 4.799384 2.183554 9 N 9.328421 12.824839 15.686767 9.475617 11.223633 10 C 3.786554 2.865862 5.650521 1.406457 2.456048 11 C 2.829567 3.119049 6.344929 2.384935 3.809211 12 C 3.543290 2.884017 6.361674 2.398260 1.445155 13 C 4.970110 2.361543 4.124113 2.411448 2.822511 14 C 3.954067 4.140510 6.358358 2.807433 4.993354 15 C 1.743236 4.157659 7.805800 2.977070 4.290848 16 C 5.210248 1.351953 3.580576 3.719872 3.282704 17 C 6.197037 3.606242 3.605027 2.741956 3.624341 18 C 2.533447 6.251934 9.921623 4.310574 5.665159 19 C 6.521051 2.334063 2.340048 4.850429 4.315324 20 C 7.351623 4.101257 2.350004 4.127310 4.583471 21 C 5.785875 3.399637 5.780851 4.212640 1.338844 22 C 1.710285 5.996634 10.106031 5.029057 5.791693 23 C 7.462407 3.583536 1.340257 4.976951 4.846856 24 C 3.971362 7.626343 11.066939 5.110508 6.666668 25 C 6.971935 4.997161 6.157561 4.057038 2.084010 26 C 4.692257 8.702112 12.365318 6.453692 7.744278 27 C 4.963194 8.061157 11.000589 4.867439 6.837422 28 C 6.063304 9.975282 13.459929 7.382178 8.796954 29 C 6.277350 9.419424 12.212193 6.038030 8.007153 30 C 6.748360 10.301853 13.394357 7.207010 8.918226 31 C 8.171126 11.690220 14.646898 8.435923 10.173259 32 H 2.788374 2.391903 6.061094 3.296030 4.032849 33 H 3.236622 3.872083 7.397210 2.524756 2.072513 34 H 3.184752 2.297561 6.429505 3.339602 2.055353 35 H 4.386939 4.974131 6.909965 2.510691 5.181549 36 H 4.820650 3.959625 5.425342 3.092933 5.111928 37 H 3.909468 4.667212 7.042208 3.831388 5.900315 38 H 5.131366 4.526918 6.302546 0.971617 2.522101 39 H 6.390543 4.478974 4.486515 2.329508 3.892084 40 H 6.939098 2.573553 2.603297 5.817703 4.983206 41 H 8.298961 5.180626 2.589107 4.749578 5.407956 42 H 5.648208 2.991232 5.848463 4.863946 2.123785 43 H 2.442464 6.800104 11.063089 6.058312 6.586995 44 H 7.925134 5.990419 6.566550 4.655565 3.121599 45 H 4.421186 8.664690 12.603354 6.928195 7.921618 46 H 4.892588 7.453059 10.082606 3.979387 6.236306 47 H 6.760154 10.823947 14.448682 8.405866 9.670267 48 H 7.097969 9.901951 12.328694 6.219871 8.365312 6 7 8 9 10 6 N 0.000000 7 N 5.204263 0.000000 8 N 7.028874 2.251474 0.000000 9 N 7.589674 10.928305 13.015698 0.000000 10 C 3.206319 2.955302 4.401959 10.344696 0.000000 11 C 2.479839 4.452474 5.824867 10.010363 1.553481 12 C 3.578692 2.420384 3.594063 10.433214 1.543458 13 C 4.636236 3.280940 4.147227 11.760796 1.526420 14 C 2.980757 5.377118 6.881301 10.012322 2.539416 15 C 1.295276 4.924650 6.456407 8.845459 2.526165 16 C 5.505441 4.074066 4.245693 12.877489 2.557936 17 C 5.434210 3.598192 4.517497 12.114008 2.540598 18 C 1.375815 6.065114 7.817179 6.845021 4.389920 19 C 6.826955 4.960166 4.705677 14.160299 3.846164 20 C 6.768998 4.565291 4.953373 13.457880 3.829750 21 C 6.083737 2.197316 1.321118 12.485035 3.520792 22 C 2.309369 6.452670 7.903000 7.752184 4.739265 23 C 7.345227 5.140304 5.021184 14.397712 4.310267 24 C 2.448551 6.839172 8.751623 5.378748 5.506129 25 C 6.509872 1.320299 1.352119 12.078732 4.057654 26 C 3.734603 7.966562 9.785683 4.820140 6.773441 27 C 2.820664 6.750734 8.845823 4.820469 5.595326 28 C 4.865379 8.866257 10.773888 3.501932 7.877985 29 C 4.202124 7.787392 9.924722 3.501710 6.886929 30 C 5.056140 8.789523 10.841501 2.586251 7.931274 31 C 6.448597 9.943069 12.020663 1.159574 9.251093 32 H 3.318617 4.916825 5.905592 10.905130 2.132806 33 H 3.018545 2.715307 4.196019 9.465893 2.150647 34 H 3.978328 3.295412 3.911180 11.034990 2.194117 35 H 2.728098 5.317581 7.084671 9.208034 2.809793 36 H 4.013428 5.452049 6.765688 10.960097 2.750841 37 H 3.219090 6.383889 7.831060 10.050954 3.485424 38 H 3.790426 2.022741 4.123665 9.717785 1.926987 39 H 5.191807 3.546967 4.890707 11.395403 2.708296 40 H 7.568836 5.763597 5.187846 15.011327 4.704377 41 H 7.498612 5.172441 5.592269 13.846227 4.699438 42 H 6.387264 3.221637 2.148650 13.042129 3.915848 43 H 3.348734 7.281967 8.627164 7.722344 5.747012 44 H 7.239876 2.096559 2.144286 12.326667 4.891221 45 H 4.094966 8.303496 9.956700 5.620073 7.044612 46 H 2.439097 6.067874 8.220704 5.636901 4.840006 47 H 5.828570 9.780572 11.619348 3.483845 8.844221 48 H 4.828670 7.987589 10.190052 3.483535 7.230812 11 12 13 14 15 11 C 0.000000 12 C 2.538277 0.000000 13 C 2.516121 2.524393 0.000000 14 C 1.526016 3.890852 3.054004 0.000000 15 C 1.500162 2.876510 3.848268 2.482254 0.000000 16 C 3.166278 3.065148 1.390058 3.838585 4.484046 17 C 3.538533 3.649033 1.392207 3.573178 4.871471 18 C 3.660008 4.401088 5.861169 4.259250 2.213813 19 C 4.436981 4.368962 2.443194 4.849784 5.816371 20 C 4.712589 4.803899 2.431752 4.633058 6.126364 21 C 4.793265 2.523243 3.432187 5.994416 5.377011 22 C 3.901931 4.473839 6.137236 4.769724 2.429266 23 C 5.049948 5.066274 2.783863 5.155733 6.497181 24 C 4.919920 5.544843 6.994134 5.289974 3.574091 25 C 5.581895 3.464060 3.998272 6.491638 6.157174 26 C 6.148156 6.642015 8.275866 6.582194 4.716050 27 C 5.193922 5.856796 7.018448 5.293065 4.109247 28 C 7.334851 7.787596 9.377969 7.640679 5.960128 29 C 6.552311 7.127324 8.284421 6.557485 5.490954 30 C 7.512506 8.004047 9.386106 7.633857 6.288033 31 C 8.884213 9.333618 10.683973 8.931729 7.696453 32 H 1.090410 2.802031 2.632186 2.152568 2.108892 33 H 2.846996 1.088497 3.443979 4.169456 2.625634 34 H 2.715796 1.085477 2.893245 4.193736 3.015371 35 H 2.153254 4.161433 3.517012 1.086995 2.720453 36 H 2.163790 4.222168 2.678619 1.088683 3.432373 37 H 2.157602 4.687470 3.994298 1.088448 2.727160 38 H 3.217882 2.428080 2.676732 3.756314 3.736711 39 H 3.718471 3.897172 2.125198 3.561225 4.885825 40 H 5.153877 5.039868 3.415771 5.640467 6.466078 41 H 5.587765 5.716837 3.414000 5.323779 6.974828 42 H 4.944724 2.859080 3.758414 6.230460 5.516988 43 H 4.933376 5.329908 7.130597 5.814585 3.485183 44 H 6.436078 4.443705 4.779874 7.212157 7.011219 45 H 6.334660 6.773248 8.533459 6.910959 4.843340 46 H 4.540149 5.301779 6.187183 4.506281 3.702327 47 H 8.272176 8.666237 10.353247 8.623799 6.853526 48 H 7.012332 7.592205 8.541531 6.864670 6.119756 16 17 18 19 20 16 C 0.000000 17 C 2.366274 0.000000 18 C 6.619042 6.743653 0.000000 19 C 1.380351 2.780327 7.973324 0.000000 20 C 2.749455 1.388173 8.081401 2.420981 0.000000 21 C 3.410948 4.182100 6.837028 4.138412 4.803944 22 C 6.631856 7.218651 1.368580 7.985836 8.492444 23 C 2.357773 2.379777 8.595400 1.383271 1.382083 24 C 7.888225 7.715410 1.466497 9.231534 9.083694 25 C 4.525847 4.135295 7.347760 5.119617 4.765886 26 C 9.090153 9.062556 2.502853 10.451081 10.430070 27 C 8.092454 7.500845 2.474474 9.379744 8.865012 28 C 10.282518 10.052038 3.768516 11.633373 11.429453 29 C 9.408348 8.663595 3.750610 10.677089 10.014756 30 C 10.429859 9.878058 4.258802 11.740752 11.245811 31 C 11.772767 11.092735 5.685458 13.067609 12.448313 32 H 2.762517 3.831076 4.305351 3.980812 4.797330 33 H 4.117831 4.453437 3.631492 5.440121 5.703982 34 H 2.948166 4.200711 4.651682 4.234451 5.202654 35 H 4.557472 3.782303 4.045261 5.572641 4.940339 36 H 3.380806 2.936859 5.318458 4.155752 3.786753 37 H 4.559817 4.568879 4.300731 5.513339 5.517291 38 H 3.949196 2.842185 4.895808 4.994591 4.150752 39 H 3.343331 1.079621 6.517604 3.859906 2.142434 40 H 2.146503 3.859162 8.638101 1.078886 3.402940 41 H 3.828933 2.159408 8.837478 3.391526 1.079593 42 H 3.353570 4.695455 7.066310 4.017764 5.210543 43 H 7.544211 8.250281 2.210310 8.889878 9.512500 44 H 5.393356 4.648207 8.085643 5.858490 5.160364 45 H 9.206133 9.448424 2.733131 10.574080 10.794107 46 H 7.339164 6.553548 2.660360 8.577788 7.901996 47 H 11.206793 11.074433 4.640877 12.568407 12.452191 48 H 9.751118 8.751559 4.615184 10.961416 10.064434 21 22 23 24 25 21 C 0.000000 22 C 6.794598 0.000000 23 C 4.761418 8.801134 0.000000 24 C 7.897027 2.531792 9.738290 0.000000 25 C 2.087192 7.657333 5.202126 8.123215 0.000000 26 C 8.912094 3.017737 11.033351 1.399114 9.211211 27 C 8.142999 3.764974 9.692635 1.398731 8.033587 28 C 9.995672 4.397476 12.129863 2.417564 10.092396 29 C 9.314080 4.943837 10.918866 2.418326 9.025845 30 C 10.182106 5.202124 12.082428 2.792498 10.011577 31 C 11.437480 6.605329 13.347381 4.219174 11.125043 32 H 4.767325 4.221243 4.829645 5.677525 5.908300 33 H 3.238241 3.781104 6.088279 4.662768 3.880066 34 H 2.642304 4.406653 5.187401 5.938157 4.126743 35 H 6.316199 4.846670 5.701273 4.826433 6.494251 36 H 5.972399 5.788616 4.296446 6.344343 6.424830 37 H 6.863797 4.692705 5.909486 5.329442 7.510084 38 H 3.744389 5.590538 5.040066 5.600097 3.221366 39 H 4.667895 7.183002 3.362953 7.319132 4.212909 40 H 4.590194 8.503097 2.156424 9.959874 5.817819 41 H 5.634960 9.354035 2.137044 9.740896 5.273582 42 H 1.077114 6.822634 4.896011 8.239102 3.143603 43 H 7.510569 1.076283 9.768503 2.937854 8.441192 44 H 3.128074 8.504508 5.727134 8.733197 1.077064 45 H 8.999958 2.719125 11.276577 2.156636 9.517256 46 H 7.567317 4.027405 8.792777 2.139492 7.356038 47 H 10.826258 5.055287 13.115519 3.397025 10.980681 48 H 9.688367 5.882221 11.070236 3.398094 9.187909 26 27 28 29 30 26 C 0.000000 27 C 2.409095 0.000000 28 C 1.381126 2.782172 0.000000 29 C 2.782992 1.382010 2.421670 0.000000 30 C 2.404923 2.404244 1.399017 1.397783 0.000000 31 C 3.708784 3.708928 2.447011 2.446681 1.426677 32 H 6.798920 6.118388 8.060082 7.492801 8.367516 33 H 5.702999 5.017632 6.813038 6.248821 7.052845 34 H 6.926405 6.457405 8.164245 7.769413 8.540804 35 H 6.178773 4.575772 7.104289 5.757533 6.927786 36 H 7.654314 6.268991 8.695237 7.498574 8.630892 37 H 6.517399 5.458512 7.590731 6.699204 7.673518 38 H 6.893377 5.306195 7.759675 6.384627 7.541406 39 H 8.694878 6.927004 9.576566 7.997738 9.270371 40 H 11.122682 10.213503 12.353352 11.538140 12.548140 41 H 11.112807 9.389152 12.037401 10.459180 11.743933 42 H 9.189224 8.639007 10.351651 9.865151 10.663685 43 H 2.908086 4.307776 4.241076 5.305479 5.281290 44 H 9.823990 8.504169 10.603863 9.388800 10.407412 45 H 1.080621 3.394007 2.125333 3.863551 3.378814 46 H 3.383140 1.079584 3.861669 2.140834 3.386958 47 H 2.140117 3.862378 1.080218 3.399824 2.152151 48 H 3.863337 2.141622 3.399978 1.080356 2.150882 31 32 33 34 35 31 C 0.000000 32 H 9.764244 0.000000 33 H 8.371159 3.318621 0.000000 34 H 9.910832 2.561176 1.772614 0.000000 35 H 8.163233 3.051395 4.246443 4.686720 0.000000 36 H 9.900097 2.502382 4.720001 4.512769 1.770725 37 H 8.970830 2.478121 4.894918 4.821613 1.768287 38 H 8.714342 4.021780 2.545179 3.482323 3.454635 39 H 10.416922 4.278820 4.487997 4.651796 3.448854 40 H 13.901432 4.516187 6.118424 4.701594 6.455611 41 H 12.881950 5.766371 6.551578 6.204080 5.486721 42 H 11.965021 4.685948 3.630211 2.540513 6.708256 43 H 6.614180 5.154577 4.596354 5.166526 5.904804 44 H 11.433654 6.842566 4.767267 5.174722 7.103002 45 H 4.570259 6.834457 5.858492 6.893870 6.665213 46 H 4.584524 5.546376 4.580588 6.000842 3.685641 47 H 2.667771 8.937528 7.673798 8.976849 8.131873 48 H 2.667351 8.015418 6.768749 8.332196 5.953017 36 37 38 39 40 36 H 0.000000 37 H 1.767678 0.000000 38 H 3.935572 4.792842 0.000000 39 H 3.062291 4.609428 2.380732 0.000000 40 H 4.977104 6.181367 5.966352 4.938713 0.000000 41 H 4.436851 6.201849 4.705444 2.493247 4.286163 42 H 6.206867 6.988936 4.556939 5.337509 4.234200 43 H 6.830284 5.665707 6.565630 8.234454 9.341347 44 H 7.102171 8.264602 3.738219 4.568624 6.585430 45 H 7.989922 6.770202 7.381694 9.192342 11.158643 46 H 5.410897 4.802436 4.451666 5.925603 9.461383 47 H 9.690547 8.521872 8.767137 10.624944 13.251759 48 H 7.718415 7.075174 6.510540 7.982177 11.878147 41 42 43 44 45 41 H 0.000000 42 H 6.127789 0.000000 43 H 10.392914 7.469127 0.000000 44 H 5.467764 4.156336 9.292052 0.000000 45 H 11.550227 9.157841 2.244035 10.207126 0.000000 46 H 8.379013 8.122466 4.776644 7.799265 4.282110 47 H 13.082072 11.137420 4.688564 11.499720 2.448234 48 H 10.402846 10.324409 6.323716 9.442920 4.943874 46 47 48 46 H 0.000000 47 H 4.941885 0.000000 48 H 2.473587 4.291381 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900902 0.0620264 0.0603177 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3730276777 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3332117905 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125083.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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1634. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 1295 811. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 243. Iteration 1 A^-1*A deviation from orthogonality is 3.42D-15 for 1612 988. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55927188 A.U. after 3 cycles NFock= 3 Conv=0.47D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000617 -0.000003332 -0.000002054 2 9 0.000000420 -0.000003340 -0.000000819 3 9 0.000000168 0.000000030 -0.000000496 4 8 -0.000000246 0.000001350 0.000000648 5 7 -0.000000530 -0.000001870 0.000002992 6 7 0.000000263 0.000000201 -0.000001344 7 7 -0.000000713 -0.000000133 0.000003878 8 7 -0.000000840 -0.000002247 0.000005001 9 7 -0.000000429 0.000004778 0.000000370 10 6 0.000000105 -0.000000308 -0.000000038 11 6 0.000000459 -0.000000634 -0.000001818 12 6 -0.000000114 -0.000001808 0.000001333 13 6 0.000000081 -0.000000136 -0.000000081 14 6 0.000000618 0.000000989 -0.000003078 15 6 0.000000435 -0.000001085 -0.000001724 16 6 0.000000129 -0.000001695 -0.000000524 17 6 -0.000000115 0.000001359 0.000000126 18 6 0.000000295 -0.000000709 -0.000001515 19 6 0.000000345 -0.000001694 -0.000000670 20 6 -0.000000141 0.000001514 0.000000036 21 6 -0.000000726 -0.000002695 0.000003687 22 6 0.000000559 -0.000002405 -0.000001590 23 6 0.000000021 -0.000000062 -0.000000428 24 6 0.000000208 0.000000531 -0.000000988 25 6 -0.000001280 -0.000000500 0.000005295 26 6 0.000000179 -0.000000258 -0.000001026 27 6 -0.000000048 0.000002349 -0.000000505 28 6 0.000000133 0.000000895 -0.000000603 29 6 -0.000000290 0.000003434 -0.000000316 30 6 -0.000000206 0.000002694 -0.000000218 31 6 -0.000000104 0.000003934 0.000000021 32 1 0.000000584 -0.000001764 -0.000002397 33 1 -0.000000248 -0.000001621 0.000001678 34 1 0.000000040 -0.000003156 0.000000767 35 1 0.000000405 0.000002183 -0.000002567 36 1 0.000000602 0.000001344 -0.000003190 37 1 0.000000890 0.000000729 -0.000004416 38 1 -0.000000544 0.000001447 0.000001870 39 1 -0.000000266 0.000002634 0.000000464 40 1 0.000000400 -0.000002905 -0.000001035 41 1 -0.000000223 0.000002779 0.000000232 42 1 -0.000000356 -0.000004233 0.000003050 43 1 0.000000621 -0.000003428 -0.000001664 44 1 -0.000001330 0.000000411 0.000006213 45 1 0.000000405 -0.000001629 -0.000001350 46 1 -0.000000064 0.000002860 -0.000000547 47 1 0.000000150 0.000000333 -0.000000731 48 1 -0.000000320 0.000004871 0.000000071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006213 RMS 0.000001821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000162 RMS 0.000000032 Search for a local minimum. Step number 88 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 88 DE= -2.86D-11 DEPred=-9.53D-12 R= 3.01D+00 Trust test= 3.01D+00 RLast= 5.04D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00086 0.00230 0.00310 0.00386 0.00628 Eigenvalues --- 0.00837 0.00995 0.01290 0.01461 0.01611 Eigenvalues --- 0.01780 0.01873 0.01951 0.02122 0.02126 Eigenvalues --- 0.02181 0.02189 0.02202 0.02231 0.02235 Eigenvalues --- 0.02241 0.02246 0.02256 0.02281 0.02287 Eigenvalues --- 0.02306 0.02316 0.02321 0.02335 0.02512 Eigenvalues --- 0.02545 0.02607 0.03266 0.03352 0.04044 Eigenvalues --- 0.04843 0.04988 0.05218 0.05399 0.05671 Eigenvalues --- 0.05684 0.05750 0.06046 0.06506 0.06661 Eigenvalues --- 0.07664 0.08252 0.08597 0.09431 0.12578 Eigenvalues --- 0.14679 0.15425 0.15583 0.15989 0.15997 Eigenvalues --- 0.16001 0.16003 0.16005 0.16011 0.16014 Eigenvalues --- 0.16036 0.16061 0.16102 0.16586 0.17318 Eigenvalues --- 0.18139 0.19946 0.20575 0.21881 0.22205 Eigenvalues --- 0.22664 0.22857 0.23145 0.23974 0.24103 Eigenvalues --- 0.24365 0.24704 0.24763 0.24971 0.25084 Eigenvalues --- 0.25283 0.25866 0.26821 0.27171 0.28009 Eigenvalues --- 0.28811 0.29510 0.29993 0.30687 0.32147 Eigenvalues --- 0.33261 0.33840 0.34334 0.34689 0.34963 Eigenvalues --- 0.35024 0.35071 0.35412 0.35543 0.35903 Eigenvalues --- 0.35938 0.35960 0.35992 0.36033 0.36063 Eigenvalues --- 0.36149 0.36327 0.36501 0.36524 0.36930 Eigenvalues --- 0.37626 0.41722 0.42255 0.42866 0.43081 Eigenvalues --- 0.43564 0.45040 0.45477 0.46491 0.46826 Eigenvalues --- 0.47136 0.47412 0.48029 0.48270 0.48355 Eigenvalues --- 0.48631 0.49797 0.50240 0.51981 0.52751 Eigenvalues --- 0.53629 0.53929 0.56058 0.57491 0.61937 Eigenvalues --- 0.65546 0.66483 1.28777 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-1.75985250D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.58609650D-04 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 3.29424 -0.00000 0.00000 -0.00000 -0.00000 3.29424 R2 3.23197 0.00000 0.00000 0.00000 0.00000 3.23197 R3 2.55482 0.00000 0.00000 0.00000 0.00000 2.55482 R4 2.53272 -0.00000 0.00000 -0.00000 -0.00000 2.53272 R5 2.65782 -0.00000 0.00000 -0.00000 -0.00000 2.65782 R6 1.83609 0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55153 0.00000 0.00000 0.00000 0.00000 2.55153 R8 2.73095 0.00000 0.00000 -0.00000 -0.00000 2.73095 R9 2.53005 0.00000 0.00000 0.00000 0.00000 2.53005 R10 2.44772 -0.00000 0.00000 0.00000 0.00000 2.44772 R11 2.59991 -0.00000 0.00000 -0.00000 -0.00000 2.59991 R12 2.49500 0.00000 0.00000 0.00000 0.00000 2.49500 R13 2.49655 -0.00000 0.00000 -0.00000 -0.00000 2.49655 R14 2.55514 -0.00000 0.00000 -0.00000 -0.00000 2.55514 R15 2.19128 -0.00000 0.00000 0.00000 0.00000 2.19128 R16 2.93565 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-0.00000 0.00000 0.00000 0.00000 0.00227 D104 -3.13401 0.00000 0.00000 0.00001 0.00001 -3.13400 D105 3.14046 0.00000 0.00000 -0.00000 -0.00000 3.14046 D106 0.00048 0.00000 0.00000 -0.00000 -0.00000 0.00048 D107 -0.00142 0.00000 0.00000 -0.00000 -0.00000 -0.00142 D108 -3.14141 -0.00000 0.00000 -0.00000 -0.00000 -3.14141 D109 -0.00169 0.00000 0.00000 -0.00000 -0.00000 -0.00169 D110 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D111 3.13466 -0.00000 0.00000 -0.00001 -0.00001 3.13466 D112 -0.00406 -0.00000 0.00000 -0.00000 -0.00000 -0.00406 D113 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D114 -3.14099 -0.00000 0.00000 0.00000 0.00000 -3.14099 D115 3.13998 0.00000 0.00000 0.00000 0.00000 3.13998 D116 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00024 0.00000 0.00000 -0.00000 -0.00000 0.00024 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13897 -0.00000 0.00000 -0.00000 -0.00000 3.13897 D120 -0.00120 0.00000 0.00000 -0.00000 -0.00000 -0.00120 D121 0.00059 -0.00000 0.00000 0.00000 0.00000 0.00059 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D124 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000366 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-1.479964D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746899 -1.564120 2.599617 2 9 0 -3.557594 -0.955800 1.729739 3 9 0 -6.923187 -0.957242 -1.512991 4 8 0 -0.782834 0.323474 -1.210047 5 7 0 -2.190903 1.985921 0.815876 6 7 0 1.565310 -1.041175 0.233490 7 7 0 -1.983107 2.729349 -0.291917 8 7 0 -3.806837 3.454473 0.811413 9 7 0 8.667524 0.760228 -1.745556 10 6 0 -1.504053 -0.181388 -0.113197 11 6 0 -0.862954 -1.542766 0.272736 12 6 0 -1.381220 0.814039 1.059961 13 6 0 -2.968620 -0.393991 -0.487097 14 6 0 -0.774575 -2.470504 -0.935657 15 6 0 0.493556 -1.360720 0.886924 16 6 0 -3.929622 -0.773395 0.442844 17 6 0 -3.407206 -0.212908 -1.795948 18 6 0 2.658500 -0.932430 1.061727 19 6 0 -5.260530 -0.969394 0.133595 20 6 0 -4.733917 -0.399057 -2.159556 21 6 0 -3.286726 2.421440 1.449911 22 6 0 2.399196 -1.179549 2.382600 23 6 0 -5.637082 -0.774513 -1.183094 24 6 0 3.955956 -0.572926 0.480371 25 6 0 -2.977223 3.597036 -0.246718 26 6 0 5.120955 -0.527862 1.253849 27 6 0 4.037518 -0.266479 -0.881938 28 6 0 6.333105 -0.184656 0.687797 29 6 0 5.244961 0.077346 -1.459709 30 6 0 6.401459 0.120428 -0.675837 31 6 0 7.651544 0.473559 -1.265746 32 1 0 -1.516168 -1.984534 1.025828 33 1 0 -0.338950 1.115961 1.145654 34 1 0 -1.705551 0.376924 1.999109 35 1 0 -0.101743 -2.047485 -1.677217 36 1 0 -1.756316 -2.606983 -1.385979 37 1 0 -0.393782 -3.444139 -0.632749 38 1 0 -1.027175 1.259505 -1.300502 39 1 0 -2.679503 0.075274 -2.539575 40 1 0 -5.971724 -1.259386 0.891292 41 1 0 -5.066845 -0.257708 -3.176758 42 1 0 -3.654103 1.967719 2.355089 43 1 0 3.073920 -1.158338 3.220861 44 1 0 -3.099277 4.356407 -1.000723 45 1 0 5.085800 -0.767091 2.307070 46 1 0 3.137969 -0.301380 -1.477838 47 1 0 7.227723 -0.153502 1.292411 48 1 0 5.299033 0.313150 -2.512630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433441 0.000000 3 F 8.724223 4.673598 0.000000 4 O 4.518477 4.240068 6.279805 0.000000 5 N 4.941174 3.369972 6.039896 2.975021 0.000000 6 N 2.557699 5.337621 8.666708 3.075686 4.859179 7 N 5.852160 4.488477 6.283818 2.841100 1.350211 8 N 7.008599 4.511757 5.880282 4.799380 2.183554 9 N 9.328420 12.824817 15.686748 9.475588 11.223577 10 C 3.786568 2.865861 5.650521 1.406457 2.456047 11 C 2.829568 3.119050 6.344926 2.384936 3.809210 12 C 3.543314 2.884014 6.361676 2.398260 1.445155 13 C 4.970119 2.361542 4.124113 2.411447 2.822510 14 C 3.954058 4.140515 6.358358 2.807432 4.993354 15 C 1.743236 4.157658 7.805797 2.977073 4.290847 16 C 5.210255 1.351953 3.580576 3.719872 3.282701 17 C 6.197044 3.606241 3.605027 2.741955 3.624344 18 C 2.533447 6.251929 9.921619 4.310572 5.665150 19 C 6.521056 2.334063 2.340048 4.850428 4.315322 20 C 7.351628 4.101258 2.350004 4.127309 4.583474 21 C 5.785900 3.399621 5.780842 4.212637 1.338845 22 C 1.710285 5.996635 10.106032 5.029066 5.791703 23 C 7.462412 3.583536 1.340257 4.976950 4.846857 24 C 3.971362 7.626333 11.066931 5.110497 6.666644 25 C 6.971961 4.997152 6.157559 4.057037 2.084010 26 C 4.692259 8.702116 12.365320 6.453702 7.744301 27 C 4.963192 8.061126 11.000565 4.867390 6.837332 28 C 6.063305 9.975281 13.459927 7.382180 8.796960 29 C 6.277348 9.419392 12.212167 6.037981 8.007060 30 C 6.748359 10.301835 13.394342 7.206987 8.918181 31 C 8.171125 11.690200 14.646881 8.435897 10.173208 32 H 2.788374 2.391905 6.061088 3.296030 4.032848 33 H 3.236652 3.872082 7.397211 2.524756 2.072513 34 H 3.184773 2.297559 6.429508 3.339603 2.055353 35 H 4.386929 4.974137 6.909971 2.510694 5.181551 36 H 4.820645 3.959635 5.425342 3.092927 5.111927 37 H 3.909451 4.667215 7.042203 3.831389 5.900314 38 H 5.131387 4.526916 6.302546 0.971617 2.522103 39 H 6.390551 4.478974 4.486515 2.329507 3.892089 40 H 6.939102 2.573554 2.603296 5.817702 4.983203 41 H 8.298966 5.180626 2.589107 4.749576 5.407961 42 H 5.648230 2.991211 5.848448 4.863941 2.123784 43 H 2.442464 6.800107 11.063090 6.058322 6.587009 44 H 7.925160 5.990411 6.566549 4.655564 3.121599 45 H 4.421187 8.664709 12.603364 6.928225 7.921688 46 H 4.892583 7.453012 10.082572 3.979303 6.236165 47 H 6.760156 10.823955 14.448686 8.405880 9.670301 48 H 7.097967 9.901908 12.328659 6.219801 8.365181 6 7 8 9 10 6 N 0.000000 7 N 5.204245 0.000000 8 N 7.028855 2.251474 0.000000 9 N 7.589672 10.928240 13.015634 0.000000 10 C 3.206309 2.955304 4.401954 10.344671 0.000000 11 C 2.479838 4.452476 5.824862 10.010359 1.553481 12 C 3.578674 2.420383 3.594063 10.433171 1.543458 13 C 4.636228 3.280943 4.147217 11.760773 1.526420 14 C 2.980763 5.377121 6.881296 10.012332 2.539416 15 C 1.295276 4.924651 6.456405 8.845457 2.526165 16 C 5.505434 4.074066 4.245679 12.877467 2.557936 17 C 5.434203 3.598200 4.517491 12.113985 2.540597 18 C 1.375815 6.065104 7.817171 6.845020 4.389916 19 C 6.826948 4.960167 4.705662 14.160278 3.846164 20 C 6.768991 4.565299 4.953365 13.457859 3.829750 21 C 6.083718 2.197316 1.321118 12.484980 3.520787 22 C 2.309370 6.452682 7.903014 7.752183 4.739270 23 C 7.345220 5.140309 5.021173 14.397692 4.310267 24 C 2.448551 6.839146 8.751600 5.378747 5.506118 25 C 6.509854 1.320299 1.352119 12.078663 4.057652 26 C 3.734600 7.966587 9.785715 4.820140 6.773448 27 C 2.820664 6.750632 8.845724 4.820468 5.595285 28 C 4.865376 8.866264 10.773902 3.501932 7.877985 29 C 4.202124 7.787286 9.924617 3.501710 6.886888 30 C 5.056138 8.789471 10.841452 2.586251 7.931253 31 C 6.448595 9.943009 12.020605 1.159574 9.251069 32 H 3.318618 4.916826 5.905585 10.905130 2.132806 33 H 3.018523 2.715305 4.196021 9.465845 2.150647 34 H 3.978310 3.295412 3.911180 11.034950 2.194118 35 H 2.728100 5.317587 7.084670 9.208038 2.809796 36 H 4.013431 5.452049 6.765679 10.960102 2.750840 37 H 3.219106 6.383891 7.831053 10.050985 3.485424 38 H 3.790414 2.022743 4.123663 9.717743 1.926987 39 H 5.191800 3.546977 4.890704 11.395378 2.708296 40 H 7.568831 5.763597 5.187830 15.011309 4.704377 41 H 7.498605 5.172451 5.592264 13.846205 4.699437 42 H 6.387245 3.221637 2.148650 13.042078 3.915841 43 H 3.348734 7.281981 8.627183 7.722344 5.747019 44 H 7.239858 2.096559 2.144287 12.326592 4.891219 45 H 4.094961 8.303570 9.956786 5.620074 7.044637 46 H 2.439098 6.067714 8.220550 5.636901 4.839940 47 H 5.828568 9.780609 11.619396 3.483845 8.844231 48 H 4.828671 7.987437 10.189899 3.483534 7.230756 11 12 13 14 15 11 C 0.000000 12 C 2.538277 0.000000 13 C 2.516120 2.524394 0.000000 14 C 1.526016 3.890852 3.054006 0.000000 15 C 1.500162 2.876508 3.848267 2.482253 0.000000 16 C 3.166278 3.065148 1.390058 3.838589 4.484045 17 C 3.538530 3.649035 1.392207 3.573176 4.871470 18 C 3.660007 4.401078 5.861165 4.259251 2.213813 19 C 4.436980 4.368962 2.443194 4.849787 5.816369 20 C 4.712587 4.803901 2.431752 4.633057 6.126362 21 C 4.793260 2.523243 3.432178 5.994411 5.377008 22 C 3.901932 4.473847 6.137240 4.769719 2.429266 23 C 5.049946 5.066276 2.783864 5.155734 6.497179 24 C 4.919919 5.544822 6.994124 5.289978 3.574090 25 C 5.581893 3.464059 3.998269 6.491636 6.157174 26 C 6.148153 6.642030 8.275871 6.582178 4.716048 27 C 5.193920 5.856723 7.018414 5.293095 4.109246 28 C 7.334848 7.787599 9.377968 7.640669 5.960126 29 C 6.552309 7.127252 8.284386 6.557513 5.490953 30 C 7.512503 8.004010 9.386087 7.633865 6.288031 31 C 8.884209 9.333577 10.683952 8.931738 7.696451 32 H 1.090410 2.802032 2.632183 2.152568 2.108893 33 H 2.846997 1.088497 3.443979 4.169455 2.625634 34 H 2.715795 1.085477 2.893246 4.193736 3.015367 35 H 2.153254 4.161433 3.517018 1.086995 2.720450 36 H 2.163791 4.222168 2.678619 1.088683 3.432373 37 H 2.157602 4.687470 3.994297 1.088449 2.727161 38 H 3.217883 2.428080 2.676731 3.756314 3.736714 39 H 3.718468 3.897175 2.125198 3.561221 4.885824 40 H 5.153877 5.039868 3.415772 5.640471 6.466076 41 H 5.587762 5.716840 3.414000 5.323775 6.974826 42 H 4.944715 2.859079 3.758401 6.230451 5.516982 43 H 4.933377 5.329919 7.130602 5.814580 3.485184 44 H 6.436077 4.443705 4.779871 7.212156 7.011219 45 H 6.334655 6.773300 8.533479 6.910925 4.843337 46 H 4.540147 5.301665 6.187130 4.506336 3.702326 47 H 8.272173 8.666260 10.353256 8.623779 6.853524 48 H 7.012330 7.592106 8.541483 6.864713 6.119756 16 17 18 19 20 16 C 0.000000 17 C 2.366274 0.000000 18 C 6.619037 6.743649 0.000000 19 C 1.380350 2.780327 7.973320 0.000000 20 C 2.749455 1.388173 8.081397 2.420981 0.000000 21 C 3.410935 4.182094 6.837020 4.138399 4.803938 22 C 6.631858 7.218654 1.368580 7.985837 8.492446 23 C 2.357773 2.379777 8.595396 1.383271 1.382083 24 C 7.888215 7.715401 1.466497 9.231526 9.083686 25 C 4.525840 4.135296 7.347752 5.119611 4.765887 26 C 9.090157 9.062560 2.502853 10.451084 10.430073 27 C 8.092424 7.500813 2.474473 9.379717 8.864985 28 C 10.282518 10.052037 3.768516 11.633371 11.429451 29 C 9.408317 8.663561 3.750609 10.677060 10.014727 30 C 10.429841 9.878040 4.258800 11.740736 11.245794 31 C 11.772747 11.092714 5.685458 13.067591 12.448293 32 H 2.762515 3.831071 4.305352 3.980809 4.797324 33 H 4.117831 4.453438 3.631481 5.440121 5.703983 34 H 2.948167 4.200713 4.651670 4.234453 5.202657 35 H 4.557480 3.782308 4.045257 5.572648 4.940345 36 H 3.380812 2.936853 5.318457 4.155757 3.786749 37 H 4.559817 4.568874 4.300739 5.513337 5.517285 38 H 3.949195 2.842186 4.895805 4.994590 4.150752 39 H 3.343331 1.079621 6.517601 3.859906 2.142434 40 H 2.146503 3.859162 8.638097 1.078886 3.402940 41 H 3.828933 2.159408 8.837474 3.391526 1.079593 42 H 3.353551 4.695445 7.066301 4.017745 5.210532 43 H 7.544214 8.250286 2.210310 8.889881 9.512504 44 H 5.393351 4.648209 8.085635 5.858485 5.160366 45 H 9.206150 9.448440 2.733130 10.574094 10.794120 46 H 7.339119 6.553499 2.660358 8.577748 7.901954 47 H 11.206800 11.074439 4.640878 12.568413 12.452197 48 H 9.751075 8.751512 4.615183 10.961378 10.064392 21 22 23 24 25 21 C 0.000000 22 C 6.794610 0.000000 23 C 4.761408 8.801135 0.000000 24 C 7.897004 2.531792 9.738282 0.000000 25 C 2.087192 7.657346 5.202124 8.123190 0.000000 26 C 8.912122 3.017739 11.033353 1.399114 9.211241 27 C 8.142909 3.764971 9.692609 1.398731 8.033482 28 C 9.995683 4.397477 12.129861 2.417563 10.092408 29 C 9.313986 4.943835 10.918838 2.418325 9.025733 30 C 10.182062 5.202124 12.082412 2.792497 10.011523 31 C 11.437429 6.605328 13.347363 4.219173 11.124981 32 H 4.767319 4.221244 4.829640 5.677526 5.908297 33 H 3.238245 3.781117 6.088280 4.662742 3.880066 34 H 2.642305 4.406656 5.187404 5.938135 4.126743 35 H 6.316197 4.846661 5.701280 4.826431 6.494254 36 H 5.972392 5.788612 4.296446 6.344344 6.424825 37 H 6.863790 4.692699 5.909482 5.329458 7.510082 38 H 3.744388 5.590549 5.040066 5.600081 3.221366 39 H 4.667892 7.183006 3.362953 7.319123 4.212913 40 H 4.590180 8.503098 2.156423 9.959866 5.817812 41 H 5.634956 9.354037 2.137044 9.740888 5.273585 42 H 1.077114 6.822644 4.895996 8.239081 3.143603 43 H 7.510586 1.076283 9.768506 2.937853 8.441210 44 H 3.128074 8.504521 5.727133 8.733171 1.077063 45 H 9.000035 2.719130 11.276590 2.156635 9.517340 46 H 7.567178 4.027400 8.792739 2.139491 7.355874 47 H 10.826300 5.055290 13.115525 3.397025 10.980727 48 H 9.688234 5.882218 11.070198 3.398094 9.187745 26 27 28 29 30 26 C 0.000000 27 C 2.409096 0.000000 28 C 1.381126 2.782172 0.000000 29 C 2.782993 1.382010 2.421670 0.000000 30 C 2.404923 2.404244 1.399017 1.397784 0.000000 31 C 3.708784 3.708928 2.447011 2.446682 1.426677 32 H 6.798918 6.118391 8.060081 7.492803 8.367517 33 H 5.703019 5.017543 6.813043 6.248736 7.052803 34 H 6.926416 6.457340 8.164245 7.769349 8.540769 35 H 6.178752 4.575799 7.104273 5.757557 6.927788 36 H 7.654299 6.269013 8.695225 7.498595 8.630896 37 H 6.517380 5.458574 7.590723 6.699263 7.673544 38 H 6.893395 5.306122 7.759681 6.384554 7.541372 39 H 8.694883 6.926971 9.576565 7.997702 9.270352 40 H 11.122684 10.213478 12.353350 11.538114 12.548125 41 H 11.112809 9.389126 12.037399 10.459151 11.743916 42 H 9.189249 8.638924 10.351661 9.865066 10.663645 43 H 2.908091 4.307772 4.241079 5.305476 5.281289 44 H 9.824021 8.504059 10.603876 9.388681 10.407355 45 H 1.080621 3.394007 2.125334 3.863552 3.378814 46 H 3.383141 1.079585 3.861670 2.140835 3.386959 47 H 2.140117 3.862378 1.080218 3.399824 2.152151 48 H 3.863337 2.141622 3.399978 1.080356 2.150882 31 32 33 34 35 31 C 0.000000 32 H 9.764245 0.000000 33 H 8.371113 3.318624 0.000000 34 H 9.910794 2.561177 1.772614 0.000000 35 H 8.163237 3.051395 4.246441 4.686719 0.000000 36 H 9.900102 2.502384 4.720000 4.512771 1.770726 37 H 8.970859 2.478119 4.894919 4.821612 1.768287 38 H 8.714303 4.021780 2.545179 3.482324 3.454638 39 H 10.416900 4.278815 4.487998 4.651799 3.448857 40 H 13.901415 4.516185 6.118424 4.701596 6.455619 41 H 12.881930 5.766365 6.551579 6.204083 5.486726 42 H 11.964975 4.685938 3.630215 2.540513 6.708250 43 H 6.614180 5.154579 4.596369 5.166533 5.904794 44 H 11.433586 6.842564 4.767266 5.174722 7.103006 45 H 4.570259 6.834451 5.858557 6.893914 6.665175 46 H 4.584525 5.546381 4.580452 6.000746 3.685698 47 H 2.667770 8.937526 7.673827 8.976868 8.131847 48 H 2.667351 8.015422 6.768634 8.332110 5.953058 36 37 38 39 40 36 H 0.000000 37 H 1.767678 0.000000 38 H 3.935566 4.792843 0.000000 39 H 3.062280 4.609422 2.380734 0.000000 40 H 4.977112 6.181366 5.966351 4.938713 0.000000 41 H 4.436844 6.201842 4.705444 2.493247 4.286163 42 H 6.206857 6.988926 4.556936 5.337502 4.234180 43 H 6.830281 5.665700 6.565644 8.234459 9.341348 44 H 7.102166 8.264601 3.738218 4.568629 6.585424 45 H 7.989891 6.770150 7.381743 9.192360 11.158657 46 H 5.410940 4.802538 4.451543 5.925550 9.461346 47 H 9.690526 8.521846 8.767162 10.624951 13.251765 48 H 7.718450 7.075260 6.510433 7.982127 11.878111 41 42 43 44 45 41 H 0.000000 42 H 6.127780 0.000000 43 H 10.392917 7.469143 0.000000 44 H 5.467770 4.156337 9.292070 0.000000 45 H 11.550239 9.157914 2.244047 10.207213 0.000000 46 H 8.378974 8.122339 4.776637 7.799094 4.282109 47 H 13.082077 11.137459 4.688570 11.499768 2.448236 48 H 10.402806 10.324288 6.323712 9.442743 4.943875 46 47 48 46 H 0.000000 47 H 4.941886 0.000000 48 H 2.473588 4.291381 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900894 0.0620267 0.0603177 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3742175368 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3344016320 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125083.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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2035. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3447 796. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2205. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 1295 811. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55927188 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 0.000000620 -0.000003266 -0.000002096 2 9 0.000000368 -0.000003325 -0.000000824 3 9 0.000000044 0.000000020 -0.000000549 4 8 -0.000000195 0.000001427 0.000000582 5 7 -0.000000749 -0.000001657 0.000002917 6 7 0.000000358 0.000000190 -0.000001353 7 7 -0.000000877 -0.000000193 0.000003957 8 7 -0.000000975 -0.000002159 0.000005163 9 7 -0.000000445 0.000004793 0.000000408 10 6 0.000000019 -0.000000380 0.000000050 11 6 0.000000368 -0.000000489 -0.000001893 12 6 -0.000000070 -0.000001819 0.000001447 13 6 -0.000000031 -0.000000217 -0.000000237 14 6 0.000000613 0.000000960 -0.000003099 15 6 0.000000513 -0.000001009 -0.000001656 16 6 0.000000316 -0.000001749 -0.000000496 17 6 -0.000000099 0.000001434 0.000000217 18 6 0.000000256 -0.000000666 -0.000001297 19 6 0.000000177 -0.000001696 -0.000000708 20 6 -0.000000108 0.000001495 0.000000017 21 6 -0.000000321 -0.000003021 0.000003703 22 6 0.000000496 -0.000002547 -0.000001600 23 6 0.000000183 -0.000000020 -0.000000405 24 6 0.000000204 0.000000458 -0.000000980 25 6 -0.000001005 -0.000000536 0.000005090 26 6 0.000000298 -0.000000162 -0.000001058 27 6 -0.000000019 0.000002309 -0.000000683 28 6 -0.000000020 0.000000882 -0.000000654 29 6 -0.000000085 0.000003418 -0.000000149 30 6 -0.000000124 0.000002760 -0.000000375 31 6 -0.000000296 0.000003855 0.000000042 32 1 0.000000652 -0.000001800 -0.000002341 33 1 -0.000000242 -0.000001630 0.000001667 34 1 0.000000009 -0.000003202 0.000000751 35 1 0.000000406 0.000002206 -0.000002592 36 1 0.000000598 0.000001334 -0.000003187 37 1 0.000000902 0.000000716 -0.000004428 38 1 -0.000000515 0.000001410 0.000001915 39 1 -0.000000282 0.000002594 0.000000482 40 1 0.000000429 -0.000002910 -0.000000988 41 1 -0.000000258 0.000002774 0.000000249 42 1 -0.000000429 -0.000004134 0.000003049 43 1 0.000000567 -0.000003374 -0.000001710 44 1 -0.000001391 0.000000475 0.000006186 45 1 0.000000411 -0.000001604 -0.000001343 46 1 -0.000000070 0.000002847 -0.000000549 47 1 0.000000139 0.000000373 -0.000000705 48 1 -0.000000344 0.000004836 0.000000062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006186 RMS 0.000001820 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 0.000000050 Search for a local minimum. Step number 89 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 89 DE= 9.32D-11 DEPred=-1.48D-11 R=-6.30D+00 Trust test=-6.30D+00 RLast= 1.61D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00108 0.00205 0.00308 0.00386 0.00633 Eigenvalues --- 0.00835 0.00992 0.01252 0.01460 0.01611 Eigenvalues --- 0.01767 0.01873 0.01950 0.02122 0.02126 Eigenvalues --- 0.02181 0.02189 0.02204 0.02230 0.02235 Eigenvalues --- 0.02243 0.02245 0.02256 0.02281 0.02286 Eigenvalues --- 0.02306 0.02316 0.02321 0.02335 0.02506 Eigenvalues --- 0.02543 0.02603 0.03267 0.03355 0.04039 Eigenvalues --- 0.04837 0.05008 0.05229 0.05393 0.05671 Eigenvalues --- 0.05682 0.05748 0.06032 0.06507 0.06637 Eigenvalues --- 0.07656 0.08301 0.08574 0.09440 0.12562 Eigenvalues --- 0.14658 0.15375 0.15582 0.15988 0.15991 Eigenvalues --- 0.15998 0.16002 0.16004 0.16008 0.16013 Eigenvalues --- 0.16033 0.16060 0.16100 0.16540 0.17300 Eigenvalues --- 0.18162 0.20009 0.20609 0.21865 0.22161 Eigenvalues --- 0.22632 0.22861 0.23095 0.23961 0.24057 Eigenvalues --- 0.24351 0.24703 0.24765 0.24973 0.25086 Eigenvalues --- 0.25283 0.25869 0.26792 0.27166 0.27978 Eigenvalues --- 0.28844 0.29498 0.29995 0.30790 0.32101 Eigenvalues --- 0.33277 0.33866 0.34293 0.34704 0.34959 Eigenvalues --- 0.35019 0.35078 0.35411 0.35543 0.35883 Eigenvalues --- 0.35937 0.35957 0.35996 0.36034 0.36062 Eigenvalues --- 0.36144 0.36337 0.36503 0.36518 0.36945 Eigenvalues --- 0.37631 0.41677 0.42327 0.42860 0.43076 Eigenvalues --- 0.43562 0.45024 0.45492 0.46488 0.46771 Eigenvalues --- 0.47142 0.47412 0.47980 0.48259 0.48364 Eigenvalues --- 0.48597 0.49774 0.50184 0.51967 0.52730 Eigenvalues --- 0.53600 0.53920 0.56073 0.57509 0.62035 Eigenvalues --- 0.65492 0.66685 1.28718 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-4.29154681D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.36698 0.63302 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003234 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29424 -0.00000 0.00000 -0.00000 -0.00000 3.29424 R2 3.23197 -0.00000 -0.00000 0.00000 -0.00000 3.23197 R3 2.55482 -0.00000 -0.00000 -0.00000 -0.00000 2.55482 R4 2.53272 0.00000 0.00000 -0.00000 0.00000 2.53272 R5 2.65782 0.00000 0.00000 -0.00000 0.00000 2.65782 R6 1.83609 -0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55153 0.00000 -0.00000 -0.00000 -0.00000 2.55153 R8 2.73095 0.00000 0.00000 -0.00000 0.00000 2.73095 R9 2.53005 -0.00000 -0.00000 -0.00000 -0.00000 2.53005 R10 2.44772 -0.00000 -0.00000 0.00000 -0.00000 2.44772 R11 2.59991 -0.00000 0.00000 -0.00000 0.00000 2.59991 R12 2.49500 -0.00000 -0.00000 0.00000 0.00000 2.49500 R13 2.49655 0.00000 0.00000 -0.00000 0.00000 2.49655 R14 2.55514 0.00000 0.00000 -0.00000 -0.00000 2.55513 R15 2.19128 -0.00000 -0.00000 -0.00000 -0.00000 2.19128 R16 2.93565 -0.00000 -0.00000 -0.00000 -0.00000 2.93565 R17 2.91671 0.00000 -0.00000 0.00000 -0.00000 2.91671 R18 2.88452 0.00000 0.00000 0.00000 0.00000 2.88452 R19 2.88375 0.00000 -0.00000 0.00000 0.00000 2.88375 R20 2.83490 0.00000 0.00000 0.00000 0.00000 2.83490 R21 2.06058 0.00000 0.00000 0.00000 0.00000 2.06058 R22 2.05696 0.00000 0.00000 0.00000 0.00000 2.05696 R23 2.05125 -0.00000 -0.00000 -0.00000 -0.00000 2.05125 R24 2.62683 0.00000 0.00000 0.00000 0.00000 2.62683 R25 2.63089 -0.00000 -0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 0.00000 -0.00000 -0.00000 -0.00000 2.05412 R27 2.05731 0.00000 -0.00000 0.00000 0.00000 2.05731 R28 2.05687 0.00000 -0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 0.00000 0.00000 -0.00000 0.00000 2.60848 R30 2.62327 0.00000 -0.00000 0.00000 0.00000 2.62327 R31 2.04019 -0.00000 -0.00000 0.00000 -0.00000 2.04019 R32 2.58624 0.00000 0.00000 0.00000 0.00000 2.58624 R33 2.77128 0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61400 0.00000 -0.00000 0.00000 0.00000 2.61400 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 -0.00000 -0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 -0.00000 -0.00000 0.00000 0.00000 2.04013 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 -0.00000 -0.00000 0.00000 -0.00000 2.03388 R40 2.64394 0.00000 0.00000 -0.00000 0.00000 2.64394 R41 2.64322 0.00000 0.00000 0.00000 0.00000 2.64322 R42 2.03535 0.00000 0.00000 -0.00000 0.00000 2.03536 R43 2.60995 -0.00000 -0.00000 -0.00000 -0.00000 2.60995 R44 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R45 2.61162 -0.00000 0.00000 -0.00000 0.00000 2.61162 R46 2.04012 -0.00000 -0.00000 -0.00000 -0.00000 2.04012 R47 2.64376 0.00000 -0.00000 0.00000 0.00000 2.64376 R48 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64143 -0.00000 -0.00000 0.00000 -0.00000 2.64143 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69603 -0.00000 -0.00000 0.00000 -0.00000 2.69603 A1 1.56030 -0.00000 -0.00000 0.00000 -0.00000 1.56030 A2 1.86446 -0.00000 -0.00000 -0.00000 -0.00000 1.86446 A3 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A4 1.91283 0.00000 0.00000 0.00000 0.00000 1.91283 A5 2.26839 -0.00000 0.00000 -0.00000 0.00000 2.26839 A6 1.95332 0.00000 0.00000 -0.00000 0.00000 1.95332 A7 1.79044 0.00000 0.00000 -0.00000 -0.00000 1.79044 A8 1.79170 0.00000 0.00000 0.00000 0.00000 1.79170 A9 1.87202 0.00000 -0.00000 0.00000 -0.00000 1.87202 A10 1.89700 0.00000 -0.00000 0.00000 0.00000 1.89700 A11 1.92941 -0.00000 0.00000 -0.00000 0.00000 1.92941 A12 1.92145 -0.00000 0.00000 -0.00000 -0.00000 1.92145 A13 1.91214 0.00000 0.00000 -0.00000 0.00000 1.91215 A14 1.93090 0.00000 -0.00000 0.00000 -0.00000 1.93090 A15 1.93901 0.00000 -0.00000 0.00000 0.00000 1.93901 A16 1.94823 -0.00000 0.00000 0.00000 0.00000 1.94823 A17 1.85396 -0.00000 0.00000 -0.00000 -0.00000 1.85396 A18 1.92368 0.00000 0.00000 -0.00000 0.00000 1.92368 A19 1.91271 -0.00000 -0.00000 -0.00000 -0.00000 1.91271 A20 1.88398 0.00000 -0.00000 -0.00000 -0.00000 1.88398 A21 1.92838 0.00000 0.00000 0.00000 0.00000 1.92838 A22 1.90165 -0.00000 -0.00000 0.00000 0.00000 1.90165 A23 1.88102 -0.00000 -0.00000 -0.00000 -0.00000 1.88102 A24 1.89118 -0.00000 0.00000 0.00000 0.00000 1.89118 A25 1.95426 -0.00000 -0.00000 -0.00000 -0.00000 1.95426 A26 1.90677 0.00000 0.00000 -0.00000 0.00000 1.90677 A27 2.13823 0.00000 -0.00000 0.00000 -0.00000 2.13823 A28 2.11114 -0.00000 0.00000 -0.00000 -0.00000 2.11114 A29 2.03381 0.00000 0.00000 0.00000 0.00000 2.03381 A30 1.91715 -0.00000 0.00000 -0.00000 0.00000 1.91715 A31 1.93000 0.00000 -0.00000 0.00000 -0.00000 1.93000 A32 1.92166 0.00000 0.00000 -0.00000 0.00000 1.92166 A33 1.90157 -0.00000 -0.00000 -0.00000 -0.00000 1.90157 A34 1.89802 -0.00000 -0.00000 0.00000 0.00000 1.89802 A35 1.89490 -0.00000 0.00000 0.00000 0.00000 1.89490 A36 1.98687 0.00000 0.00000 0.00000 0.00000 1.98687 A37 2.11706 -0.00000 -0.00000 -0.00000 -0.00000 2.11705 A38 2.17925 0.00000 0.00000 0.00000 0.00000 2.17925 A39 2.07531 0.00000 0.00000 -0.00000 0.00000 2.07531 A40 2.04814 -0.00000 -0.00000 0.00000 -0.00000 2.04814 A41 2.15970 -0.00000 -0.00000 -0.00000 -0.00000 2.15970 A42 2.12927 0.00000 -0.00000 0.00000 0.00000 2.12927 A43 2.06000 -0.00000 0.00000 -0.00000 -0.00000 2.06000 A44 2.09390 -0.00000 -0.00000 -0.00000 -0.00000 2.09390 A45 2.00005 -0.00000 -0.00000 0.00000 -0.00000 2.00005 A46 2.07569 -0.00000 0.00000 0.00000 0.00000 2.07569 A47 2.20744 0.00000 -0.00000 -0.00000 -0.00000 2.20744 A48 2.04397 -0.00000 -0.00000 0.00000 0.00000 2.04397 A49 2.11345 -0.00000 -0.00000 0.00000 -0.00000 2.11345 A50 2.12576 0.00000 0.00000 -0.00000 0.00000 2.12576 A51 2.06680 0.00000 -0.00000 -0.00000 -0.00000 2.06680 A52 2.12230 0.00000 0.00000 -0.00000 0.00000 2.12230 A53 2.09408 -0.00000 -0.00000 0.00000 -0.00000 2.09408 A54 1.92593 -0.00000 -0.00000 -0.00000 -0.00000 1.92593 A55 2.14137 0.00000 0.00000 -0.00000 0.00000 2.14137 A56 2.21587 -0.00000 -0.00000 0.00000 -0.00000 2.21587 A57 1.92422 -0.00000 0.00000 -0.00000 0.00000 1.92422 A58 2.10744 0.00000 -0.00000 0.00000 -0.00000 2.10744 A59 2.25153 0.00000 0.00000 -0.00000 0.00000 2.25153 A60 2.06725 0.00000 0.00000 -0.00000 -0.00000 2.06725 A61 2.08313 -0.00000 -0.00000 0.00000 -0.00000 2.08313 A62 2.13281 0.00000 0.00000 -0.00000 0.00000 2.13281 A63 2.12401 0.00000 -0.00000 0.00000 -0.00000 2.12401 A64 2.08449 -0.00000 0.00000 -0.00000 0.00000 2.08449 A65 2.07468 -0.00000 -0.00000 0.00000 -0.00000 2.07468 A66 2.00367 -0.00000 -0.00000 0.00000 -0.00000 2.00367 A67 2.12316 0.00000 0.00000 -0.00000 -0.00000 2.12316 A68 2.15634 0.00000 -0.00000 0.00000 0.00000 2.15634 A69 2.10856 -0.00000 0.00000 -0.00000 0.00000 2.10856 A70 2.09971 0.00000 0.00000 0.00000 0.00000 2.09971 A71 2.07490 -0.00000 -0.00000 -0.00000 -0.00000 2.07490 A72 2.10904 -0.00000 0.00000 0.00000 0.00000 2.10904 A73 2.07365 -0.00000 0.00000 -0.00000 0.00000 2.07365 A74 2.10049 0.00000 -0.00000 0.00000 -0.00000 2.10049 A75 2.09042 0.00000 0.00000 -0.00000 0.00000 2.09042 A76 2.09975 -0.00000 -0.00000 0.00000 -0.00000 2.09975 A77 2.09302 -0.00000 0.00000 -0.00000 -0.00000 2.09302 A78 2.08988 0.00000 0.00000 -0.00000 0.00000 2.08988 A79 2.10073 -0.00000 -0.00000 0.00000 -0.00000 2.10073 A80 2.09257 -0.00000 0.00000 -0.00000 0.00000 2.09257 A81 2.09378 -0.00000 -0.00000 0.00000 -0.00000 2.09378 A82 2.09418 0.00000 0.00000 0.00000 0.00000 2.09418 A83 2.09522 -0.00000 0.00000 -0.00000 0.00000 2.09522 A84 3.14185 -0.00000 -0.00000 0.00000 -0.00000 3.14185 A85 3.14202 -0.00000 -0.00000 0.00000 -0.00000 3.14202 D1 0.00567 0.00000 0.00000 0.00000 0.00000 0.00567 D2 -3.13056 0.00000 0.00000 0.00000 0.00000 -3.13056 D3 -0.00498 -0.00000 0.00000 -0.00000 -0.00000 -0.00498 D4 3.13798 -0.00000 0.00000 0.00000 0.00000 3.13799 D5 -2.88983 0.00000 0.00000 -0.00000 -0.00000 -2.88983 D6 -0.81286 -0.00000 0.00000 -0.00000 -0.00000 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-3.14099 D115 3.13998 -0.00000 -0.00000 0.00000 -0.00000 3.13998 D116 -0.00103 0.00000 -0.00000 0.00000 -0.00000 -0.00103 D117 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D118 -3.13993 0.00000 -0.00000 0.00000 -0.00000 -3.13993 D119 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D120 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D121 0.00059 0.00000 -0.00000 -0.00000 -0.00000 0.00059 D122 3.14076 0.00000 0.00000 -0.00000 0.00000 3.14076 D123 -3.14159 0.00000 -0.00000 0.00000 -0.00000 -3.14159 D124 -0.00142 0.00000 0.00000 -0.00000 0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000215 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-2.511677D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746896 -1.564120 2.599606 2 9 0 -3.557592 -0.955813 1.729734 3 9 0 -6.923191 -0.957238 -1.512990 4 8 0 -0.782838 0.323485 -1.210049 5 7 0 -2.190908 1.985917 0.815887 6 7 0 1.565312 -1.041172 0.233481 7 7 0 -1.983120 2.729349 -0.291905 8 7 0 -3.806838 3.454474 0.811446 9 7 0 8.667537 0.760206 -1.745550 10 6 0 -1.504055 -0.181385 -0.113201 11 6 0 -0.862953 -1.542764 0.272724 12 6 0 -1.381222 0.814034 1.059963 13 6 0 -2.968623 -0.393989 -0.487100 14 6 0 -0.774572 -2.470495 -0.935676 15 6 0 0.493557 -1.360718 0.886912 16 6 0 -3.929622 -0.773401 0.442840 17 6 0 -3.407211 -0.212898 -1.795949 18 6 0 2.658500 -0.932427 1.061721 19 6 0 -5.260531 -0.969399 0.133593 20 6 0 -4.733923 -0.399046 -2.159555 21 6 0 -3.286723 2.421437 1.449935 22 6 0 2.399192 -1.179546 2.382594 23 6 0 -5.637085 -0.774510 -1.183094 24 6 0 3.955959 -0.572925 0.480368 25 6 0 -2.977233 3.597038 -0.246693 26 6 0 5.120945 -0.527804 1.253861 27 6 0 4.037536 -0.266538 -0.881954 28 6 0 6.333097 -0.184604 0.687812 29 6 0 5.244981 0.077280 -1.459723 30 6 0 6.401467 0.120418 -0.675835 31 6 0 7.651555 0.473542 -1.265742 32 1 0 -1.516165 -1.984538 1.025812 33 1 0 -0.338953 1.115958 1.145657 34 1 0 -1.705552 0.376913 1.999108 35 1 0 -0.101742 -2.047470 -1.677234 36 1 0 -1.756313 -2.606973 -1.385997 37 1 0 -0.393776 -3.444130 -0.632774 38 1 0 -1.027184 1.259515 -1.300499 39 1 0 -2.679510 0.075290 -2.539575 40 1 0 -5.971723 -1.259397 0.891289 41 1 0 -5.066852 -0.257691 -3.176756 42 1 0 -3.654094 1.967714 2.355113 43 1 0 3.073916 -1.158339 3.220856 44 1 0 -3.099292 4.356413 -1.000694 45 1 0 5.085778 -0.766981 2.307094 46 1 0 3.137997 -0.301482 -1.477866 47 1 0 7.227705 -0.153406 1.292439 48 1 0 5.299065 0.313036 -2.512654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433433 0.000000 3 F 8.724218 4.673598 0.000000 4 O 4.518474 4.240069 6.279805 0.000000 5 N 4.941164 3.369973 6.039895 2.975022 0.000000 6 N 2.557699 5.337621 8.666711 3.075691 4.859182 7 N 5.852153 4.488475 6.283810 2.841099 1.350211 8 N 7.008587 4.511763 5.880294 4.799385 2.183554 9 N 9.328421 12.824824 15.686762 9.475605 11.223598 10 C 3.786563 2.865862 5.650521 1.406457 2.456047 11 C 2.829567 3.119050 6.344927 2.384935 3.809210 12 C 3.543304 2.884015 6.361675 2.398261 1.445155 13 C 4.970114 2.361542 4.124113 2.411447 2.822510 14 C 3.954060 4.140516 6.358361 2.807432 4.993354 15 C 1.743236 4.157656 7.805798 2.977074 4.290846 16 C 5.210249 1.351953 3.580576 3.719872 3.282701 17 C 6.197040 3.606242 3.605027 2.741955 3.624344 18 C 2.533447 6.251927 9.921620 4.310575 5.665149 19 C 6.521050 2.334063 2.340048 4.850428 4.315322 20 C 7.351625 4.101258 2.350004 4.127309 4.583474 21 C 5.785887 3.399629 5.780854 4.212642 1.338844 22 C 1.710285 5.996629 10.106029 5.029065 5.791696 23 C 7.462407 3.583536 1.340257 4.976950 4.846856 24 C 3.971362 7.626334 11.066936 5.110504 6.666649 25 C 6.971952 4.997153 6.157559 4.057040 2.084010 26 C 4.692258 8.702106 12.365318 6.453697 7.744276 27 C 4.963193 8.061140 11.000582 4.867420 6.837377 28 C 6.063304 9.975274 13.459928 7.382179 8.796944 29 C 6.277349 9.419406 12.212186 6.038010 8.007106 30 C 6.748359 10.301839 13.394353 7.207001 8.918197 31 C 8.171126 11.690206 14.646894 8.435912 10.173227 32 H 2.788373 2.391904 6.061089 3.296030 4.032848 33 H 3.236642 3.872082 7.397211 2.524756 2.072514 34 H 3.184762 2.297559 6.429506 3.339602 2.055353 35 H 4.386931 4.974138 6.909975 2.510693 5.181551 36 H 4.820646 3.959636 5.425346 3.092927 5.111928 37 H 3.909456 4.667215 7.042207 3.831389 5.900315 38 H 5.131383 4.526916 6.302543 0.971617 2.522103 39 H 6.390548 4.478974 4.486515 2.329508 3.892089 40 H 6.939095 2.573554 2.603296 5.817702 4.983202 41 H 8.298963 5.180626 2.589107 4.749577 5.407960 42 H 5.648215 2.991224 5.848467 4.863947 2.123785 43 H 2.442464 6.800100 11.063087 6.058322 6.587001 44 H 7.925152 5.990411 6.566547 4.655566 3.121599 45 H 4.421187 8.664690 12.603356 6.928208 7.921635 46 H 4.892586 7.453037 10.082597 3.979354 6.236243 47 H 6.760155 10.823942 14.448683 8.405872 9.670268 48 H 7.097969 9.901930 12.328685 6.219842 8.365250 6 7 8 9 10 6 N 0.000000 7 N 5.204251 0.000000 8 N 7.028859 2.251474 0.000000 9 N 7.589673 10.928271 13.015657 0.000000 10 C 3.206312 2.955302 4.401959 10.344682 0.000000 11 C 2.479839 4.452474 5.824866 10.010362 1.553481 12 C 3.578676 2.420384 3.594063 10.433186 1.543458 13 C 4.636232 3.280938 4.147226 11.760786 1.526420 14 C 2.980763 5.377119 6.881302 10.012330 2.539416 15 C 1.295276 4.924651 6.456405 8.845458 2.526165 16 C 5.505436 4.074061 4.245688 12.877477 2.557936 17 C 5.434207 3.598194 4.517502 12.114001 2.540597 18 C 1.375815 6.065108 7.817168 6.845021 4.389917 19 C 6.826950 4.960162 4.705673 14.160289 3.846164 20 C 6.768996 4.565292 4.953378 13.457875 3.829750 21 C 6.083721 2.197316 1.321118 12.484997 3.520792 22 C 2.309370 6.452679 7.903003 7.752184 4.739268 23 C 7.345224 5.140302 5.021185 14.397706 4.310267 24 C 2.448551 6.839157 8.751603 5.378747 5.506122 25 C 6.509860 1.320299 1.352119 12.078694 4.057654 26 C 3.734602 7.966566 9.785682 4.820140 6.773440 27 C 2.820664 6.750688 8.845774 4.820469 5.595307 28 C 4.865378 8.866253 10.773878 3.501932 7.877981 29 C 4.202124 7.787343 9.924670 3.501710 6.886910 30 C 5.056140 8.789495 10.841467 2.586251 7.931263 31 C 6.448596 9.943037 12.020625 1.159574 9.251080 32 H 3.318618 4.916824 5.905589 10.905130 2.132806 33 H 3.018526 2.715308 4.196019 9.465860 2.150648 34 H 3.978311 3.295412 3.911179 11.034961 2.194117 35 H 2.728101 5.317585 7.084676 9.208038 2.809796 36 H 4.013432 5.452046 6.765689 10.960102 2.750840 37 H 3.219104 6.383890 7.831060 10.050976 3.485424 38 H 3.790421 2.022742 4.123667 9.717767 1.926987 39 H 5.191805 3.546972 4.890715 11.395397 2.708296 40 H 7.568832 5.763592 5.187840 15.011318 4.704377 41 H 7.498611 5.172444 5.592276 13.846224 4.699438 42 H 6.387246 3.221637 2.148650 13.042090 3.915848 43 H 3.348734 7.281979 8.627170 7.722345 5.747016 44 H 7.239865 2.096559 2.144287 12.326629 4.891220 45 H 4.094964 8.303520 9.956719 5.620073 7.044619 46 H 2.439097 6.067807 8.220637 5.636901 4.839978 47 H 5.828570 9.780579 11.619350 3.483845 8.844222 48 H 4.828670 7.987522 10.189982 3.483535 7.230787 11 12 13 14 15 11 C 0.000000 12 C 2.538276 0.000000 13 C 2.516121 2.524393 0.000000 14 C 1.526016 3.890852 3.054007 0.000000 15 C 1.500162 2.876507 3.848268 2.482253 0.000000 16 C 3.166279 3.065148 1.390058 3.838591 4.484044 17 C 3.538531 3.649035 1.392207 3.573179 4.871471 18 C 3.660007 4.401077 5.861166 4.259252 2.213813 19 C 4.436981 4.368962 2.443194 4.849789 5.816369 20 C 4.712587 4.803901 2.431752 4.633060 6.126363 21 C 4.793263 2.523243 3.432188 5.994417 5.377007 22 C 3.901931 4.473841 6.137237 4.769721 2.429266 23 C 5.049947 5.066275 2.783863 5.155736 6.497179 24 C 4.919920 5.544825 6.994129 5.289978 3.574091 25 C 5.581894 3.464060 3.998271 6.491639 6.157174 26 C 6.148155 6.642011 8.275866 6.582191 4.716049 27 C 5.193921 5.856758 7.018434 5.293080 4.109246 28 C 7.334850 7.787586 9.377966 7.640679 5.960127 29 C 6.552310 7.127285 8.284406 6.557500 5.490954 30 C 7.512505 8.004021 9.386097 7.633864 6.288032 31 C 8.884211 9.333590 10.683964 8.931737 7.696452 32 H 1.090410 2.802032 2.632182 2.152568 2.108892 33 H 2.846996 1.088497 3.443979 4.169455 2.625632 34 H 2.715794 1.085477 2.893245 4.193735 3.015365 35 H 2.153254 4.161432 3.517019 1.086995 2.720451 36 H 2.163791 4.222168 2.678621 1.088683 3.432373 37 H 2.157602 4.687470 3.994298 1.088448 2.727162 38 H 3.217883 2.428081 2.676730 3.756313 3.736716 39 H 3.718468 3.897174 2.125198 3.561223 4.885826 40 H 5.153877 5.039867 3.415772 5.640473 6.466075 41 H 5.587763 5.716839 3.414000 5.323778 6.974828 42 H 4.944721 2.859080 3.758415 6.230460 5.516981 43 H 4.933376 5.329913 7.130599 5.814582 3.485183 44 H 6.436078 4.443705 4.779871 7.212158 7.011220 45 H 6.334658 6.773259 8.533464 6.910949 4.843339 46 H 4.540148 5.301726 6.187163 4.506305 3.702327 47 H 8.272175 8.666235 10.353248 8.623795 6.853525 48 H 7.012331 7.592156 8.541512 6.864690 6.119756 16 17 18 19 20 16 C 0.000000 17 C 2.366274 0.000000 18 C 6.619037 6.743652 0.000000 19 C 1.380350 2.780327 7.973320 0.000000 20 C 2.749455 1.388173 8.081400 2.420981 0.000000 21 C 3.410945 4.182105 6.837016 4.138410 4.803950 22 C 6.631854 7.218653 1.368581 7.985833 8.492445 23 C 2.357773 2.379777 8.595398 1.383271 1.382083 24 C 7.888218 7.715407 1.466497 9.231529 9.083692 25 C 4.525841 4.135298 7.347753 5.119611 4.765889 26 C 9.090151 9.062558 2.502853 10.451079 10.430072 27 C 8.092440 7.500835 2.474474 9.379733 8.865005 28 C 10.282514 10.052038 3.768516 11.633369 11.429454 29 C 9.408334 8.663584 3.750610 10.677077 10.014748 30 C 10.429849 9.878052 4.258801 11.740744 11.245807 31 C 11.772756 11.092729 5.685458 13.067601 12.448308 32 H 2.762514 3.831071 4.305352 3.980809 4.797324 33 H 4.117830 4.453438 3.631480 5.440120 5.703983 34 H 2.948165 4.200712 4.651668 4.234451 5.202656 35 H 4.557481 3.782311 4.045260 5.572651 4.940348 36 H 3.380815 2.936855 5.318459 4.155761 3.786752 37 H 4.559819 4.568876 4.300739 5.513340 5.517288 38 H 3.949194 2.842183 4.895810 4.994588 4.150749 39 H 3.343331 1.079621 6.517605 3.859906 2.142434 40 H 2.146503 3.859162 8.638096 1.078886 3.402940 41 H 3.828933 2.159408 8.837478 3.391526 1.079593 42 H 3.353567 4.695459 7.066294 4.017764 5.210549 43 H 7.544209 8.250285 2.210310 8.889876 9.512502 44 H 5.393350 4.648209 8.085638 5.858484 5.160365 45 H 9.206135 9.448430 2.733131 10.574081 10.794112 46 H 7.339146 6.553531 2.660359 8.577773 7.901983 47 H 11.206791 11.074436 4.640878 12.568405 12.452195 48 H 9.751101 8.751544 4.615184 10.961402 10.064422 21 22 23 24 25 21 C 0.000000 22 C 6.794598 0.000000 23 C 4.761420 8.801133 0.000000 24 C 7.897006 2.531792 9.738287 0.000000 25 C 2.087192 7.657340 5.202124 8.123198 0.000000 26 C 8.912090 3.017738 11.033351 1.399114 9.211214 27 C 8.142953 3.764973 9.692627 1.398731 8.033539 28 C 9.995660 4.397476 12.129862 2.417563 10.092391 29 C 9.314030 4.943837 10.918857 2.418325 9.025793 30 C 10.182073 5.202124 12.082423 2.792497 10.011546 31 C 11.437444 6.605329 13.347376 4.219174 11.125009 32 H 4.767323 4.221243 4.829640 5.677526 5.908298 33 H 3.238241 3.781110 6.088280 4.662746 3.880067 34 H 2.642304 4.406649 5.187402 5.938137 4.126742 35 H 6.316202 4.846665 5.701283 4.826433 6.494256 36 H 5.972401 5.788614 4.296450 6.344345 6.424828 37 H 6.863796 4.692702 5.909485 5.329456 7.510084 38 H 3.744392 5.590550 5.040063 5.600092 3.221368 39 H 4.667901 7.183006 3.362953 7.319131 4.212916 40 H 4.590190 8.503093 2.156423 9.959868 5.817812 41 H 5.634967 9.354037 2.137044 9.740896 5.273587 42 H 1.077114 6.822629 4.896014 8.239078 3.143602 43 H 7.510571 1.076283 9.768502 2.937854 8.441203 44 H 3.128074 8.504517 5.727131 8.733183 1.077063 45 H 8.999972 2.719127 11.276580 2.156636 9.517281 46 H 7.567254 4.027403 8.792765 2.139492 7.355969 47 H 10.826256 5.055288 13.115520 3.397025 10.980689 48 H 9.688303 5.882220 11.070225 3.398094 9.187837 26 27 28 29 30 26 C 0.000000 27 C 2.409096 0.000000 28 C 1.381126 2.782172 0.000000 29 C 2.782993 1.382010 2.421670 0.000000 30 C 2.404923 2.404244 1.399017 1.397783 0.000000 31 C 3.708784 3.708928 2.447011 2.446681 1.426677 32 H 6.798920 6.118389 8.060082 7.492802 8.367517 33 H 5.702995 5.017585 6.813027 6.248774 7.052815 34 H 6.926397 6.457368 8.164232 7.769376 8.540777 35 H 6.178767 4.575785 7.104285 5.757545 6.927789 36 H 7.654311 6.269001 8.695235 7.498585 8.630896 37 H 6.517399 5.458544 7.590736 6.699236 7.673538 38 H 6.893385 5.306166 7.759678 6.384598 7.541392 39 H 8.694883 6.926995 9.576568 7.997728 9.270367 40 H 11.122678 10.213492 12.353347 11.538129 12.548131 41 H 11.112810 9.389147 12.037403 10.459174 11.743931 42 H 9.189215 8.638961 10.351635 9.865103 10.663651 43 H 2.908087 4.307775 4.241077 5.305478 5.281290 44 H 9.823996 8.504122 10.603861 9.388748 10.407383 45 H 1.080621 3.394007 2.125333 3.863552 3.378814 46 H 3.383140 1.079584 3.861669 2.140835 3.386959 47 H 2.140117 3.862378 1.080218 3.399824 2.152151 48 H 3.863337 2.141622 3.399978 1.080356 2.150882 31 32 33 34 35 31 C 0.000000 32 H 9.764245 0.000000 33 H 8.371127 3.318624 0.000000 34 H 9.910804 2.561177 1.772614 0.000000 35 H 8.163237 3.051395 4.246440 4.686719 0.000000 36 H 9.900102 2.502383 4.719999 4.512770 1.770725 37 H 8.970851 2.478119 4.894918 4.821611 1.768287 38 H 8.714326 4.021780 2.545182 3.482324 3.454638 39 H 10.416917 4.278815 4.487999 4.651798 3.448860 40 H 13.901423 4.516185 6.118423 4.701594 6.455621 41 H 12.881948 5.766365 6.551579 6.204082 5.486729 42 H 11.964984 4.685945 3.630211 2.540512 6.708258 43 H 6.614180 5.154577 4.596363 5.166525 5.904798 44 H 11.433620 6.842564 4.767268 5.174722 7.103008 45 H 4.570259 6.834455 5.858507 6.893875 6.665199 46 H 4.584525 5.546378 4.580523 6.000795 3.685665 47 H 2.667771 8.937528 7.673797 8.976843 8.131865 48 H 2.667351 8.015420 6.768691 8.332151 5.953036 36 37 38 39 40 36 H 0.000000 37 H 1.767678 0.000000 38 H 3.935565 4.792843 0.000000 39 H 3.062282 4.609424 2.380731 0.000000 40 H 4.977115 6.181369 5.966349 4.938713 0.000000 41 H 4.436847 6.201845 4.705441 2.493247 4.286163 42 H 6.206870 6.988934 4.556941 5.337514 4.234198 43 H 6.830282 5.665703 6.565645 8.234459 9.341342 44 H 7.102168 8.264603 3.738220 4.568630 6.585422 45 H 7.989913 6.770189 7.381715 9.192351 11.158642 46 H 5.410915 4.802483 4.451618 5.925586 9.461369 47 H 9.690542 8.521871 8.767147 10.624950 13.251756 48 H 7.718431 7.075217 6.510497 7.982162 11.878133 41 42 43 44 45 41 H 0.000000 42 H 6.127797 0.000000 43 H 10.392916 7.469125 0.000000 44 H 5.467769 4.156336 9.292065 0.000000 45 H 11.550233 9.157850 2.244039 10.207154 0.000000 46 H 8.379003 8.122406 4.776641 7.799196 4.282110 47 H 13.082077 11.137414 4.688566 11.499731 2.448235 48 H 10.402837 10.324348 6.323715 9.442845 4.943875 46 47 48 46 H 0.000000 47 H 4.941885 0.000000 48 H 2.473587 4.291381 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900898 0.0620266 0.0603177 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3736175508 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3338016600 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125083.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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 12. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3447 796. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 12. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2511 990. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55927188 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 0.000000665 -0.000003251 -0.000002001 2 9 0.000000395 -0.000003327 -0.000000830 3 9 0.000000078 0.000000020 -0.000000542 4 8 -0.000000236 0.000001399 0.000000633 5 7 -0.000000429 -0.000001750 0.000002923 6 7 0.000000312 0.000000122 -0.000001386 7 7 -0.000000912 -0.000000224 0.000004031 8 7 -0.000000968 -0.000002068 0.000004976 9 7 -0.000000392 0.000004811 0.000000373 10 6 -0.000000012 -0.000000297 0.000000036 11 6 0.000000441 -0.000000626 -0.000001858 12 6 -0.000000176 -0.000001790 0.000001351 13 6 0.000000019 -0.000000226 -0.000000115 14 6 0.000000595 0.000001029 -0.000003056 15 6 0.000000423 -0.000001040 -0.000001736 16 6 0.000000276 -0.000001719 -0.000000578 17 6 -0.000000120 0.000001414 0.000000172 18 6 0.000000367 -0.000000627 -0.000001313 19 6 0.000000234 -0.000001689 -0.000000704 20 6 -0.000000098 0.000001514 0.000000008 21 6 -0.000000521 -0.000002927 0.000003617 22 6 0.000000515 -0.000002518 -0.000001699 23 6 0.000000123 -0.000000045 -0.000000350 24 6 0.000000130 0.000000470 -0.000001005 25 6 -0.000001093 -0.000000520 0.000005204 26 6 0.000000247 -0.000000204 -0.000001058 27 6 -0.000000029 0.000002320 -0.000000547 28 6 0.000000102 0.000000886 -0.000000711 29 6 -0.000000177 0.000003453 -0.000000234 30 6 -0.000000123 0.000002719 -0.000000227 31 6 -0.000000294 0.000003865 0.000000066 32 1 0.000000644 -0.000001798 -0.000002380 33 1 -0.000000254 -0.000001633 0.000001638 34 1 0.000000045 -0.000003163 0.000000796 35 1 0.000000421 0.000002201 -0.000002599 36 1 0.000000588 0.000001336 -0.000003193 37 1 0.000000904 0.000000717 -0.000004423 38 1 -0.000000489 0.000001426 0.000001902 39 1 -0.000000280 0.000002598 0.000000463 40 1 0.000000418 -0.000002903 -0.000001008 41 1 -0.000000240 0.000002770 0.000000239 42 1 -0.000000405 -0.000004203 0.000003126 43 1 0.000000580 -0.000003411 -0.000001685 44 1 -0.000001375 0.000000432 0.000006222 45 1 0.000000399 -0.000001628 -0.000001331 46 1 -0.000000073 0.000002871 -0.000000555 47 1 0.000000115 0.000000344 -0.000000728 48 1 -0.000000340 0.000004865 0.000000075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006222 RMS 0.000001820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000117 RMS 0.000000018 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= -5.64D-11 DEPred=-2.51D-11 R= 2.25D+00 Trust test= 2.25D+00 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00086 0.00240 0.00327 0.00377 0.00635 Eigenvalues --- 0.00835 0.00992 0.01261 0.01460 0.01611 Eigenvalues --- 0.01772 0.01874 0.01956 0.02122 0.02127 Eigenvalues --- 0.02181 0.02187 0.02200 0.02230 0.02235 Eigenvalues --- 0.02243 0.02245 0.02256 0.02281 0.02286 Eigenvalues --- 0.02307 0.02316 0.02321 0.02335 0.02508 Eigenvalues --- 0.02543 0.02606 0.03267 0.03353 0.04013 Eigenvalues --- 0.04840 0.05000 0.05224 0.05410 0.05668 Eigenvalues --- 0.05690 0.05750 0.06042 0.06520 0.06632 Eigenvalues --- 0.07668 0.08281 0.08621 0.09423 0.12583 Eigenvalues --- 0.14532 0.15408 0.15590 0.15989 0.15995 Eigenvalues --- 0.15999 0.16002 0.16004 0.16010 0.16014 Eigenvalues --- 0.16036 0.16063 0.16100 0.16591 0.17313 Eigenvalues --- 0.18079 0.20012 0.20589 0.21876 0.22212 Eigenvalues --- 0.22513 0.22868 0.23128 0.23897 0.24083 Eigenvalues --- 0.24363 0.24729 0.24768 0.24975 0.25087 Eigenvalues --- 0.25279 0.25879 0.26785 0.26972 0.27826 Eigenvalues --- 0.28809 0.29497 0.29897 0.30742 0.31972 Eigenvalues --- 0.33312 0.33849 0.34343 0.34709 0.34964 Eigenvalues --- 0.35025 0.35076 0.35439 0.35540 0.35891 Eigenvalues --- 0.35940 0.35954 0.35995 0.36032 0.36072 Eigenvalues --- 0.36154 0.36335 0.36502 0.36522 0.36966 Eigenvalues --- 0.37725 0.41725 0.42360 0.42812 0.43056 Eigenvalues --- 0.43563 0.44906 0.45467 0.46475 0.46810 Eigenvalues --- 0.47153 0.47420 0.48023 0.48255 0.48373 Eigenvalues --- 0.48633 0.49942 0.50301 0.51963 0.52653 Eigenvalues --- 0.53626 0.53938 0.56146 0.57482 0.61669 Eigenvalues --- 0.65502 0.66448 1.28699 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-4.55409193D-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: 0.79819 0.20181 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001008 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29424 0.00000 0.00000 -0.00000 -0.00000 3.29424 R2 3.23197 -0.00000 0.00000 -0.00000 0.00000 3.23197 R3 2.55482 -0.00000 0.00000 -0.00000 -0.00000 2.55482 R4 2.53272 0.00000 -0.00000 0.00000 0.00000 2.53272 R5 2.65782 0.00000 -0.00000 0.00000 0.00000 2.65782 R6 1.83609 -0.00000 -0.00000 0.00000 -0.00000 1.83609 R7 2.55153 -0.00000 0.00000 -0.00000 -0.00000 2.55153 R8 2.73095 -0.00000 -0.00000 0.00000 -0.00000 2.73095 R9 2.53005 0.00000 0.00000 -0.00000 -0.00000 2.53005 R10 2.44772 0.00000 0.00000 0.00000 0.00000 2.44772 R11 2.59991 -0.00000 -0.00000 -0.00000 -0.00000 2.59991 R12 2.49500 0.00000 -0.00000 0.00000 -0.00000 2.49500 R13 2.49655 0.00000 -0.00000 0.00000 0.00000 2.49655 R14 2.55513 -0.00000 0.00000 -0.00000 -0.00000 2.55513 R15 2.19128 0.00000 0.00000 -0.00000 0.00000 2.19128 R16 2.93565 -0.00000 0.00000 -0.00000 -0.00000 2.93565 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88452 0.00000 -0.00000 0.00000 0.00000 2.88452 R19 2.88375 -0.00000 -0.00000 0.00000 0.00000 2.88375 R20 2.83490 -0.00000 -0.00000 0.00000 -0.00000 2.83490 R21 2.06058 -0.00000 -0.00000 -0.00000 -0.00000 2.06058 R22 2.05696 -0.00000 -0.00000 -0.00000 -0.00000 2.05696 R23 2.05125 0.00000 0.00000 0.00000 0.00000 2.05125 R24 2.62683 -0.00000 -0.00000 -0.00000 -0.00000 2.62683 R25 2.63089 -0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05731 0.00000 -0.00000 0.00000 0.00000 2.05731 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 0.00000 -0.00000 0.00000 0.00000 2.60848 R30 2.62327 0.00000 -0.00000 0.00000 0.00000 2.62327 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58624 -0.00000 -0.00000 -0.00000 -0.00000 2.58624 R33 2.77128 -0.00000 -0.00000 -0.00000 -0.00000 2.77128 R34 2.61400 -0.00000 -0.00000 -0.00000 -0.00000 2.61400 R35 2.03880 -0.00000 -0.00000 0.00000 -0.00000 2.03880 R36 2.61176 0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 0.00000 -0.00000 0.00000 0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 -0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64394 0.00000 -0.00000 0.00000 -0.00000 2.64394 R41 2.64322 -0.00000 -0.00000 -0.00000 -0.00000 2.64322 R42 2.03536 -0.00000 -0.00000 0.00000 -0.00000 2.03536 R43 2.60995 -0.00000 0.00000 -0.00000 0.00000 2.60995 R44 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R45 2.61162 0.00000 -0.00000 0.00000 -0.00000 2.61162 R46 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R47 2.64376 -0.00000 -0.00000 -0.00000 -0.00000 2.64376 R48 2.04132 -0.00000 -0.00000 -0.00000 -0.00000 2.04132 R49 2.64143 -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 0.000064 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-2.109200D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746895 -1.564129 2.599606 2 9 0 -3.557591 -0.955806 1.729737 3 9 0 -6.923193 -0.957235 -1.512985 4 8 0 -0.782838 0.323478 -1.210053 5 7 0 -2.190902 1.985917 0.815881 6 7 0 1.565310 -1.041174 0.233483 7 7 0 -1.983115 2.729345 -0.291914 8 7 0 -3.806827 3.454479 0.811440 9 7 0 8.667531 0.760224 -1.745546 10 6 0 -1.504055 -0.181388 -0.113203 11 6 0 -0.862954 -1.542767 0.272724 12 6 0 -1.381218 0.814033 1.059958 13 6 0 -2.968623 -0.393991 -0.487099 14 6 0 -0.774574 -2.470501 -0.935673 15 6 0 0.493555 -1.360723 0.886913 16 6 0 -3.929622 -0.773397 0.442843 17 6 0 -3.407212 -0.212904 -1.795949 18 6 0 2.658498 -0.932431 1.061722 19 6 0 -5.260532 -0.969394 0.133597 20 6 0 -4.733924 -0.399051 -2.159554 21 6 0 -3.286713 2.421442 1.449930 22 6 0 2.399191 -1.179554 2.382594 23 6 0 -5.637087 -0.774509 -1.183090 24 6 0 3.955956 -0.572925 0.480370 25 6 0 -2.977224 3.597038 -0.246702 26 6 0 5.120945 -0.527817 1.253860 27 6 0 4.037530 -0.266522 -0.881949 28 6 0 6.333096 -0.184613 0.687811 29 6 0 5.244974 0.077301 -1.459717 30 6 0 6.401462 0.120426 -0.675833 31 6 0 7.651550 0.473555 -1.265738 32 1 0 -1.516167 -1.984539 1.025814 33 1 0 -0.338948 1.115955 1.145650 34 1 0 -1.705548 0.376915 1.999106 35 1 0 -0.101743 -2.047478 -1.677231 36 1 0 -1.756315 -2.606978 -1.385995 37 1 0 -0.393780 -3.444136 -0.632769 38 1 0 -1.027182 1.259508 -1.300505 39 1 0 -2.679511 0.075280 -2.539577 40 1 0 -5.971724 -1.259387 0.891295 41 1 0 -5.066855 -0.257698 -3.176755 42 1 0 -3.654083 1.967723 2.355111 43 1 0 3.073915 -1.158348 3.220857 44 1 0 -3.099284 4.356411 -1.000705 45 1 0 5.085781 -0.767008 2.307090 46 1 0 3.137989 -0.301456 -1.477859 47 1 0 7.227707 -0.153425 1.292435 48 1 0 5.299056 0.313070 -2.512645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433434 0.000000 3 F 8.724218 4.673598 0.000000 4 O 4.518478 4.240069 6.279806 0.000000 5 N 4.941169 3.369972 6.039896 2.975022 0.000000 6 N 2.557699 5.337619 8.666711 3.075690 4.859176 7 N 5.852159 4.488473 6.283810 2.841099 1.350211 8 N 7.008591 4.511763 5.880299 4.799386 2.183554 9 N 9.328420 12.824818 15.686760 9.475599 11.223582 10 C 3.786566 2.865861 5.650521 1.406457 2.456048 11 C 2.829567 3.119051 6.344927 2.384936 3.809210 12 C 3.543309 2.884014 6.361676 2.398260 1.445155 13 C 4.970116 2.361542 4.124113 2.411447 2.822511 14 C 3.954058 4.140519 6.358363 2.807431 4.993354 15 C 1.743236 4.157655 7.805797 2.977075 4.290845 16 C 5.210249 1.351953 3.580576 3.719872 3.282700 17 C 6.197041 3.606241 3.605027 2.741956 3.624346 18 C 2.533447 6.251924 9.921620 4.310575 5.665145 19 C 6.521049 2.334063 2.340048 4.850428 4.315322 20 C 7.351625 4.101258 2.350004 4.127310 4.583476 21 C 5.785891 3.399628 5.780858 4.212643 1.338844 22 C 1.710285 5.996628 10.106029 5.029068 5.791697 23 C 7.462407 3.583536 1.340257 4.976950 4.846858 24 C 3.971362 7.626330 11.066935 5.110503 6.666641 25 C 6.971957 4.997152 6.157560 4.057040 2.084010 26 C 4.692258 8.702105 12.365318 6.453698 7.744275 27 C 4.963193 8.061134 11.000579 4.867412 6.837358 28 C 6.063305 9.975272 13.459928 7.382179 8.796939 29 C 6.277349 9.419400 12.212183 6.038001 8.007085 30 C 6.748359 10.301834 13.394350 7.206996 8.918183 31 C 8.171126 11.690201 14.646891 8.435906 10.173211 32 H 2.788372 2.391905 6.061087 3.296030 4.032848 33 H 3.236649 3.872081 7.397211 2.524756 2.072514 34 H 3.184765 2.297558 6.429507 3.339602 2.055353 35 H 4.386929 4.974140 6.909978 2.510693 5.181551 36 H 4.820644 3.959640 5.425348 3.092925 5.111928 37 H 3.909452 4.667218 7.042208 3.831388 5.900315 38 H 5.131388 4.526915 6.302543 0.971617 2.522103 39 H 6.390550 4.478974 4.486515 2.329508 3.892091 40 H 6.939095 2.573554 2.603296 5.817702 4.983202 41 H 8.298963 5.180626 2.589107 4.749577 5.407962 42 H 5.648218 2.991225 5.848472 4.863948 2.123785 43 H 2.442464 6.800098 11.063086 6.058325 6.587003 44 H 7.925158 5.990409 6.566548 4.655566 3.121599 45 H 4.421187 8.664691 12.603357 6.928213 7.921642 46 H 4.892585 7.453029 10.082592 3.979340 6.236216 47 H 6.760155 10.823941 14.448684 8.405873 9.670267 48 H 7.097968 9.901921 12.328680 6.219830 8.365223 6 7 8 9 10 6 N 0.000000 7 N 5.204246 0.000000 8 N 7.028854 2.251474 0.000000 9 N 7.589673 10.928254 13.015636 0.000000 10 C 3.206310 2.955302 4.401960 10.344676 0.000000 11 C 2.479839 4.452474 5.824867 10.010361 1.553481 12 C 3.578671 2.420384 3.594063 10.433173 1.543458 13 C 4.636230 3.280938 4.147229 11.760781 1.526420 14 C 2.980765 5.377118 6.881304 10.012333 2.539416 15 C 1.295276 4.924651 6.456404 8.845458 2.526165 16 C 5.505435 4.074060 4.245690 12.877473 2.557936 17 C 5.434207 3.598195 4.517507 12.113997 2.540597 18 C 1.375815 6.065105 7.817163 6.845021 4.389916 19 C 6.826950 4.960160 4.705675 14.160285 3.846164 20 C 6.768995 4.565292 4.953383 13.457872 3.829750 21 C 6.083715 2.197316 1.321118 12.484978 3.520793 22 C 2.309369 6.452681 7.903003 7.752184 4.739269 23 C 7.345223 5.140302 5.021189 14.397703 4.310267 24 C 2.448551 6.839150 8.751594 5.378747 5.506119 25 C 6.509855 1.320299 1.352119 12.078674 4.057654 26 C 3.734601 7.966567 9.785680 4.820140 6.773441 27 C 2.820664 6.750668 8.845753 4.820469 5.595299 28 C 4.865378 8.866249 10.773872 3.501932 7.877980 29 C 4.202124 7.787321 9.924645 3.501710 6.886902 30 C 5.056139 8.789482 10.841451 2.586251 7.931258 31 C 6.448596 9.943022 12.020606 1.159574 9.251075 32 H 3.318618 4.916824 5.905590 10.905130 2.132806 33 H 3.018519 2.715309 4.196019 9.465845 2.150647 34 H 3.978305 3.295412 3.911179 11.034949 2.194117 35 H 2.728102 5.317585 7.084678 9.208041 2.809796 36 H 4.013433 5.452045 6.765691 10.960104 2.750840 37 H 3.219108 6.383889 7.831061 10.050984 3.485424 38 H 3.790419 2.022742 4.123668 9.717757 1.926987 39 H 5.191805 3.546973 4.890720 11.395393 2.708296 40 H 7.568831 5.763590 5.187841 15.011313 4.704377 41 H 7.498610 5.172445 5.592283 13.846222 4.699438 42 H 6.387240 3.221637 2.148650 13.042071 3.915850 43 H 3.348734 7.281982 8.627170 7.722345 5.747017 44 H 7.239860 2.096559 2.144286 12.326608 4.891220 45 H 4.094964 8.303529 9.956726 5.620073 7.044622 46 H 2.439097 6.067778 8.220608 5.636901 4.839966 47 H 5.828569 9.780580 11.619348 3.483845 8.844222 48 H 4.828670 7.987492 10.189950 3.483534 7.230776 11 12 13 14 15 11 C 0.000000 12 C 2.538276 0.000000 13 C 2.516120 2.524394 0.000000 14 C 1.526016 3.890852 3.054008 0.000000 15 C 1.500162 2.876506 3.848267 2.482253 0.000000 16 C 3.166279 3.065148 1.390058 3.838593 4.484044 17 C 3.538530 3.649035 1.392207 3.573178 4.871471 18 C 3.660007 4.401073 5.861165 4.259253 2.213813 19 C 4.436981 4.368962 2.443194 4.849791 5.816368 20 C 4.712587 4.803901 2.431752 4.633060 6.126362 21 C 4.793264 2.523243 3.432190 5.994419 5.377006 22 C 3.901931 4.473841 6.137237 4.769720 2.429266 23 C 5.049947 5.066276 2.783863 5.155738 6.497179 24 C 4.919919 5.544818 6.994127 5.289980 3.574090 25 C 5.581894 3.464060 3.998272 6.491639 6.157174 26 C 6.148154 6.642009 8.275866 6.582190 4.716049 27 C 5.193921 5.856742 7.018428 5.293086 4.109246 28 C 7.334850 7.787582 9.377965 7.640678 5.960127 29 C 6.552310 7.127269 8.284400 6.557506 5.490953 30 C 7.512504 8.004010 9.386093 7.633867 6.288032 31 C 8.884211 9.333578 10.683959 8.931740 7.696452 32 H 1.090410 2.802033 2.632182 2.152568 2.108892 33 H 2.846996 1.088497 3.443980 4.169453 2.625631 34 H 2.715794 1.085477 2.893246 4.193736 3.015363 35 H 2.153254 4.161432 3.517021 1.086995 2.720450 36 H 2.163791 4.222168 2.678622 1.088683 3.432373 37 H 2.157602 4.687469 3.994299 1.088448 2.727162 38 H 3.217883 2.428081 2.676730 3.756312 3.736717 39 H 3.718467 3.897176 2.125198 3.561221 4.885826 40 H 5.153878 5.039867 3.415772 5.640476 6.466075 41 H 5.587762 5.716840 3.414000 5.323778 6.974827 42 H 4.944722 2.859080 3.758418 6.230463 5.516979 43 H 4.933376 5.329914 7.130599 5.814581 3.485183 44 H 6.436078 4.443705 4.779872 7.212158 7.011220 45 H 6.334658 6.773264 8.533467 6.910945 4.843339 46 H 4.540148 5.301704 6.187154 4.506315 3.702326 47 H 8.272175 8.666234 10.353248 8.623793 6.853525 48 H 7.012331 7.592135 8.541503 6.864699 6.119756 16 17 18 19 20 16 C 0.000000 17 C 2.366274 0.000000 18 C 6.619036 6.743652 0.000000 19 C 1.380350 2.780327 7.973319 0.000000 20 C 2.749455 1.388173 8.081400 2.420981 0.000000 21 C 3.410947 4.182109 6.837010 4.138413 4.803954 22 C 6.631853 7.218654 1.368580 7.985832 8.492446 23 C 2.357773 2.379777 8.595397 1.383271 1.382083 24 C 7.888215 7.715406 1.466497 9.231527 9.083692 25 C 4.525841 4.135301 7.347750 5.119611 4.765892 26 C 9.090150 9.062559 2.502853 10.451078 10.430073 27 C 8.092435 7.500830 2.474474 9.379728 8.865001 28 C 10.282513 10.052038 3.768516 11.633367 11.429454 29 C 9.408328 8.663579 3.750610 10.677072 10.014744 30 C 10.429845 9.878050 4.258801 11.740740 11.245805 31 C 11.772752 11.092726 5.685458 13.067597 12.448306 32 H 2.762514 3.831069 4.305352 3.980808 4.797322 33 H 4.117830 4.453438 3.631475 5.440120 5.703983 34 H 2.948166 4.200713 4.651663 4.234452 5.202657 35 H 4.557484 3.782312 4.045260 5.572654 4.940350 36 H 3.380818 2.936854 5.318459 4.155764 3.786752 37 H 4.559821 4.568875 4.300741 5.513342 5.517288 38 H 3.949193 2.842183 4.895810 4.994587 4.150750 39 H 3.343331 1.079621 6.517605 3.859906 2.142434 40 H 2.146503 3.859162 8.638094 1.078886 3.402940 41 H 3.828933 2.159408 8.837478 3.391526 1.079593 42 H 3.353570 4.695464 7.066288 4.017767 5.210554 43 H 7.544208 8.250286 2.210310 8.889875 9.512502 44 H 5.393350 4.648212 8.085635 5.858483 5.160368 45 H 9.206136 9.448433 2.733131 10.574082 10.794114 46 H 7.339138 6.553524 2.660359 8.577766 7.901978 47 H 11.206791 11.074437 4.640878 12.568405 12.452196 48 H 9.751093 8.751537 4.615183 10.961396 10.064416 21 22 23 24 25 21 C 0.000000 22 C 6.794597 0.000000 23 C 4.761424 8.801133 0.000000 24 C 7.896996 2.531792 9.738286 0.000000 25 C 2.087192 7.657341 5.202126 8.123190 0.000000 26 C 8.912087 3.017739 11.033351 1.399114 9.211214 27 C 8.142932 3.764973 9.692623 1.398731 8.033518 28 C 9.995653 4.397477 12.129861 2.417563 10.092387 29 C 9.314008 4.943836 10.918853 2.418325 9.025769 30 C 10.182058 5.202124 12.082421 2.792497 10.011531 31 C 11.437426 6.605329 13.347373 4.219174 11.124991 32 H 4.767325 4.221243 4.829638 5.677526 5.908299 33 H 3.238241 3.781111 6.088280 4.662737 3.880067 34 H 2.642304 4.406648 5.187403 5.938129 4.126742 35 H 6.316204 4.846664 5.701286 4.826434 6.494257 36 H 5.972403 5.788613 4.296452 6.344347 6.424829 37 H 6.863797 4.692701 5.909486 5.329460 7.510084 38 H 3.744392 5.590553 5.040063 5.600089 3.221368 39 H 4.667906 7.183008 3.362953 7.319131 4.212920 40 H 4.590192 8.503092 2.156423 9.959865 5.817811 41 H 5.634972 9.354038 2.137044 9.740895 5.273591 42 H 1.077114 6.822627 4.896020 8.239068 3.143603 43 H 7.510571 1.076283 9.768502 2.937854 8.441205 44 H 3.128074 8.504519 5.727132 8.733175 1.077063 45 H 8.999978 2.719128 11.276582 2.156636 9.517290 46 H 7.567227 4.027403 8.792760 2.139492 7.355939 47 H 10.826254 5.055289 13.115521 3.397025 10.980689 48 H 9.688275 5.882219 11.070219 3.398094 9.187805 26 27 28 29 30 26 C 0.000000 27 C 2.409096 0.000000 28 C 1.381126 2.782172 0.000000 29 C 2.782993 1.382010 2.421670 0.000000 30 C 2.404923 2.404244 1.399017 1.397783 0.000000 31 C 3.708784 3.708928 2.447011 2.446681 1.426677 32 H 6.798920 6.118390 8.060082 7.492802 8.367517 33 H 5.702993 5.017565 6.813022 6.248754 7.052802 34 H 6.926394 6.457354 8.164227 7.769361 8.540767 35 H 6.178765 4.575790 7.104284 5.757550 6.927791 36 H 7.654310 6.269006 8.695235 7.498589 8.630898 37 H 6.517399 5.458556 7.590738 6.699248 7.673544 38 H 6.893387 5.306153 7.759677 6.384583 7.541384 39 H 8.694884 6.926990 9.576569 7.997723 9.270365 40 H 11.122677 10.213487 12.353345 11.538124 12.548128 41 H 11.112811 9.389144 12.037404 10.459171 11.743930 42 H 9.189211 8.638942 10.351627 9.865082 10.663636 43 H 2.908089 4.307774 4.241078 5.305478 5.281290 44 H 9.823996 8.504100 10.603857 9.388723 10.407367 45 H 1.080621 3.394007 2.125333 3.863552 3.378814 46 H 3.383140 1.079584 3.861669 2.140835 3.386959 47 H 2.140117 3.862378 1.080218 3.399824 2.152151 48 H 3.863337 2.141622 3.399978 1.080356 2.150882 31 32 33 34 35 31 C 0.000000 32 H 9.764245 0.000000 33 H 8.371113 3.318625 0.000000 34 H 9.910793 2.561177 1.772614 0.000000 35 H 8.163239 3.051395 4.246438 4.686718 0.000000 36 H 9.900104 2.502384 4.719998 4.512771 1.770725 37 H 8.970858 2.478119 4.894917 4.821611 1.768287 38 H 8.714316 4.021780 2.545182 3.482324 3.454638 39 H 10.416914 4.278813 4.487999 4.651799 3.448860 40 H 13.901419 4.516184 6.118423 4.701594 6.455625 41 H 12.881946 5.766363 6.551580 6.204083 5.486731 42 H 11.964966 4.685946 3.630210 2.540512 6.708260 43 H 6.614181 5.154576 4.596365 5.166524 5.904796 44 H 11.433601 6.842564 4.767268 5.174722 7.103009 45 H 4.570259 6.834455 5.858513 6.893878 6.665195 46 H 4.584525 5.546379 4.580496 6.000776 3.685675 47 H 2.667771 8.937528 7.673796 8.976841 8.131862 48 H 2.667351 8.015420 6.768666 8.332133 5.953043 36 37 38 39 40 36 H 0.000000 37 H 1.767678 0.000000 38 H 3.935563 4.792843 0.000000 39 H 3.062278 4.609422 2.380732 0.000000 40 H 4.977120 6.181371 5.966349 4.938713 0.000000 41 H 4.436846 6.201844 4.705442 2.493247 4.286163 42 H 6.206874 6.988936 4.556941 5.337519 4.234201 43 H 6.830281 5.665701 6.565648 8.234461 9.341340 44 H 7.102168 8.264603 3.738220 4.568634 6.585420 45 H 7.989909 6.770183 7.381722 9.192355 11.158643 46 H 5.410923 4.802500 4.451597 5.925579 9.461363 47 H 9.690540 8.521870 8.767149 10.624951 13.251756 48 H 7.718437 7.075232 6.510477 7.982155 11.878127 41 42 43 44 45 41 H 0.000000 42 H 6.127803 0.000000 43 H 10.392917 7.469123 0.000000 44 H 5.467772 4.156336 9.292068 0.000000 45 H 11.550236 9.157854 2.244041 10.207164 0.000000 46 H 8.378999 8.122381 4.776640 7.799165 4.282110 47 H 13.082078 11.137410 4.688568 11.499732 2.448235 48 H 10.402832 10.324322 6.323714 9.442811 4.943875 46 47 48 46 H 0.000000 47 H 4.941885 0.000000 48 H 2.473587 4.291381 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900895 0.0620267 0.0603177 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3738104411 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3339945526 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125083.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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2016. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3632 238. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2016. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3326 2775. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55927188 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 0.000000660 -0.000003243 -0.000002011 2 9 0.000000407 -0.000003341 -0.000000825 3 9 0.000000106 0.000000024 -0.000000530 4 8 -0.000000247 0.000001380 0.000000628 5 7 -0.000000545 -0.000001680 0.000002963 6 7 0.000000254 0.000000124 -0.000001396 7 7 -0.000000826 -0.000000184 0.000003926 8 7 -0.000000954 -0.000002193 0.000005081 9 7 -0.000000361 0.000004807 0.000000355 10 6 0.000000011 -0.000000273 0.000000016 11 6 0.000000452 -0.000000636 -0.000001839 12 6 -0.000000164 -0.000001821 0.000001329 13 6 0.000000050 -0.000000204 -0.000000126 14 6 0.000000596 0.000001027 -0.000003084 15 6 0.000000446 -0.000001046 -0.000001741 16 6 0.000000250 -0.000001707 -0.000000543 17 6 -0.000000127 0.000001412 0.000000149 18 6 0.000000352 -0.000000655 -0.000001331 19 6 0.000000243 -0.000001698 -0.000000699 20 6 -0.000000101 0.000001517 0.000000021 21 6 -0.000000614 -0.000002900 0.000003658 22 6 0.000000510 -0.000002499 -0.000001653 23 6 0.000000101 -0.000000051 -0.000000386 24 6 0.000000165 0.000000487 -0.000000988 25 6 -0.000001049 -0.000000549 0.000005196 26 6 0.000000270 -0.000000190 -0.000001023 27 6 -0.000000011 0.000002326 -0.000000618 28 6 0.000000095 0.000000928 -0.000000773 29 6 -0.000000092 0.000003433 -0.000000187 30 6 -0.000000063 0.000002742 -0.000000308 31 6 -0.000000457 0.000003826 0.000000155 32 1 0.000000633 -0.000001813 -0.000002374 33 1 -0.000000240 -0.000001632 0.000001646 34 1 0.000000035 -0.000003154 0.000000792 35 1 0.000000410 0.000002197 -0.000002585 36 1 0.000000595 0.000001337 -0.000003186 37 1 0.000000900 0.000000724 -0.000004421 38 1 -0.000000505 0.000001432 0.000001902 39 1 -0.000000274 0.000002615 0.000000473 40 1 0.000000417 -0.000002908 -0.000001010 41 1 -0.000000239 0.000002775 0.000000245 42 1 -0.000000385 -0.000004182 0.000003076 43 1 0.000000595 -0.000003413 -0.000001676 44 1 -0.000001365 0.000000438 0.000006214 45 1 0.000000389 -0.000001610 -0.000001330 46 1 -0.000000080 0.000002845 -0.000000554 47 1 0.000000111 0.000000354 -0.000000712 48 1 -0.000000353 0.000004833 0.000000086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006214 RMS 0.000001820 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 0.000000025 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= 2.68D-11 DEPred=-2.11D-12 R=-1.27D+01 Trust test=-1.27D+01 RLast= 2.55D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00106 0.00198 0.00307 0.00387 0.00630 Eigenvalues --- 0.00836 0.00993 0.01271 0.01459 0.01611 Eigenvalues --- 0.01771 0.01874 0.01951 0.02122 0.02126 Eigenvalues --- 0.02181 0.02189 0.02202 0.02230 0.02235 Eigenvalues --- 0.02242 0.02246 0.02256 0.02281 0.02286 Eigenvalues --- 0.02306 0.02316 0.02321 0.02335 0.02508 Eigenvalues --- 0.02544 0.02605 0.03267 0.03359 0.04040 Eigenvalues --- 0.04858 0.05005 0.05229 0.05402 0.05671 Eigenvalues --- 0.05689 0.05749 0.06034 0.06523 0.06647 Eigenvalues --- 0.07652 0.08250 0.08551 0.09432 0.12548 Eigenvalues --- 0.14667 0.15384 0.15585 0.15989 0.15990 Eigenvalues --- 0.16000 0.16002 0.16005 0.16009 0.16013 Eigenvalues --- 0.16035 0.16061 0.16101 0.16548 0.17301 Eigenvalues --- 0.18141 0.20004 0.20595 0.21844 0.22179 Eigenvalues --- 0.22643 0.22853 0.23102 0.23966 0.24066 Eigenvalues --- 0.24365 0.24702 0.24767 0.24974 0.25086 Eigenvalues --- 0.25281 0.25862 0.26801 0.27150 0.27977 Eigenvalues --- 0.28845 0.29504 0.30047 0.30701 0.32176 Eigenvalues --- 0.33263 0.33873 0.34321 0.34706 0.34960 Eigenvalues --- 0.35022 0.35075 0.35405 0.35558 0.35892 Eigenvalues --- 0.35938 0.35958 0.35990 0.36034 0.36060 Eigenvalues --- 0.36145 0.36325 0.36504 0.36522 0.36942 Eigenvalues --- 0.37639 0.41746 0.42357 0.42827 0.43061 Eigenvalues --- 0.43563 0.45038 0.45462 0.46490 0.46811 Eigenvalues --- 0.47125 0.47424 0.47993 0.48258 0.48373 Eigenvalues --- 0.48601 0.49778 0.50226 0.51990 0.52748 Eigenvalues --- 0.53622 0.53928 0.56075 0.57508 0.62051 Eigenvalues --- 0.65476 0.66556 1.28753 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-1.57204676D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.06427129D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006735 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29424 0.00000 0.00000 0.00000 0.00000 3.29424 R2 3.23197 0.00000 0.00000 -0.00000 -0.00000 3.23197 R3 2.55482 0.00000 0.00000 0.00000 0.00000 2.55482 R4 2.53272 0.00000 0.00000 0.00000 0.00000 2.53272 R5 2.65782 -0.00000 0.00000 0.00000 0.00000 2.65782 R6 1.83609 0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55153 -0.00000 0.00000 0.00000 0.00000 2.55153 R8 2.73095 -0.00000 0.00000 0.00000 0.00000 2.73095 R9 2.53005 0.00000 0.00000 -0.00000 -0.00000 2.53005 R10 2.44772 -0.00000 0.00000 -0.00000 -0.00000 2.44772 R11 2.59991 0.00000 0.00000 0.00000 0.00000 2.59991 R12 2.49500 -0.00000 0.00000 -0.00000 -0.00000 2.49500 R13 2.49655 -0.00000 0.00000 -0.00000 -0.00000 2.49655 R14 2.55513 0.00000 0.00000 0.00000 0.00000 2.55514 R15 2.19128 0.00000 0.00000 -0.00000 -0.00000 2.19128 R16 2.93565 0.00000 0.00000 0.00000 0.00000 2.93565 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88452 -0.00000 0.00000 -0.00000 -0.00000 2.88452 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83490 -0.00000 0.00000 -0.00000 -0.00000 2.83490 R21 2.06058 0.00000 0.00000 -0.00000 -0.00000 2.06058 R22 2.05696 0.00000 0.00000 0.00000 0.00000 2.05696 R23 2.05125 0.00000 0.00000 0.00000 0.00000 2.05125 R24 2.62683 -0.00000 0.00000 -0.00000 -0.00000 2.62683 R25 2.63089 -0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.05731 0.00000 0.00000 0.00000 0.00000 2.05731 R28 2.05687 -0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62327 -0.00000 0.00000 -0.00000 -0.00000 2.62327 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58624 0.00000 0.00000 0.00000 0.00000 2.58624 R33 2.77128 0.00000 0.00000 -0.00000 -0.00000 2.77128 R34 2.61400 -0.00000 0.00000 -0.00000 -0.00000 2.61400 R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 -0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R41 2.64322 0.00000 0.00000 -0.00000 -0.00000 2.64322 R42 2.03536 -0.00000 0.00000 -0.00000 -0.00000 2.03536 R43 2.60995 -0.00000 0.00000 -0.00000 -0.00000 2.60995 R44 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R45 2.61162 -0.00000 0.00000 0.00000 0.00000 2.61162 R46 2.04012 0.00000 0.00000 -0.00000 -0.00000 2.04012 R47 2.64376 -0.00000 0.00000 -0.00000 -0.00000 2.64376 R48 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64143 -0.00000 0.00000 -0.00000 -0.00000 2.64143 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69603 -0.00000 0.00000 -0.00000 -0.00000 2.69603 A1 1.56030 0.00000 0.00000 -0.00000 -0.00000 1.56030 A2 1.86446 -0.00000 0.00000 0.00000 0.00000 1.86446 A3 2.09305 0.00000 0.00000 -0.00000 -0.00000 2.09305 A4 1.91283 0.00000 0.00000 -0.00000 -0.00000 1.91283 A5 2.26839 -0.00000 0.00000 0.00000 0.00000 2.26839 A6 1.95332 0.00000 0.00000 0.00000 0.00000 1.95332 A7 1.79044 -0.00000 0.00000 0.00000 0.00000 1.79044 A8 1.79170 -0.00000 0.00000 0.00000 0.00000 1.79170 A9 1.87202 0.00000 0.00000 -0.00000 -0.00000 1.87202 A10 1.89700 0.00000 0.00000 -0.00000 -0.00000 1.89700 A11 1.92941 -0.00000 0.00000 0.00000 0.00000 1.92941 A12 1.92145 -0.00000 0.00000 0.00000 0.00000 1.92145 A13 1.91215 0.00000 0.00000 0.00000 0.00000 1.91215 A14 1.93090 -0.00000 0.00000 -0.00000 -0.00000 1.93090 A15 1.93901 0.00000 0.00000 -0.00000 -0.00000 1.93901 A16 1.94823 -0.00000 0.00000 -0.00000 -0.00000 1.94823 A17 1.85396 -0.00000 0.00000 0.00000 0.00000 1.85396 A18 1.92368 0.00000 0.00000 0.00000 0.00000 1.92368 A19 1.91271 -0.00000 0.00000 -0.00000 -0.00000 1.91271 A20 1.88398 0.00000 0.00000 -0.00000 -0.00000 1.88398 A21 1.92838 0.00000 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D83 3.13586 0.00000 0.00000 -0.00000 -0.00000 3.13586 D84 -0.00562 0.00000 0.00000 -0.00000 -0.00000 -0.00562 D85 0.00360 0.00000 0.00000 -0.00000 -0.00000 0.00360 D86 -3.13951 -0.00000 0.00000 -0.00001 -0.00001 -3.13952 D87 -3.13985 0.00000 0.00000 0.00001 0.00001 -3.13984 D88 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D89 -3.07087 -0.00000 0.00000 -0.00008 -0.00008 -3.07095 D90 0.07042 -0.00000 0.00000 -0.00008 -0.00008 0.07034 D91 0.07264 -0.00000 0.00000 -0.00009 -0.00009 0.07255 D92 -3.06925 -0.00000 0.00000 -0.00009 -0.00009 -3.06934 D93 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D94 -0.00070 0.00000 0.00000 -0.00000 -0.00000 -0.00070 D95 -0.00256 0.00000 0.00000 -0.00000 -0.00000 -0.00256 D96 3.13805 0.00000 0.00000 -0.00000 -0.00000 3.13805 D97 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D98 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D99 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00201 D100 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D101 -3.13963 -0.00000 0.00000 -0.00000 -0.00000 -3.13963 D102 0.00729 -0.00000 0.00000 -0.00001 -0.00001 0.00728 D103 0.00227 0.00000 0.00000 -0.00000 -0.00000 0.00226 D104 -3.13401 -0.00000 0.00000 -0.00001 -0.00001 -3.13401 D105 3.14046 0.00000 0.00000 0.00000 0.00000 3.14047 D106 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 D107 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D108 -3.14141 -0.00000 0.00000 0.00000 0.00000 -3.14141 D109 -0.00169 -0.00000 0.00000 0.00000 0.00000 -0.00169 D110 -3.14041 -0.00000 0.00000 -0.00000 -0.00000 -3.14041 D111 3.13466 -0.00000 0.00000 0.00001 0.00001 3.13467 D112 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00406 D113 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D114 -3.14099 -0.00000 0.00000 -0.00000 -0.00000 -3.14099 D115 3.13998 0.00000 0.00000 0.00000 0.00000 3.13998 D116 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13897 0.00000 0.00000 0.00000 0.00000 3.13898 D120 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D121 0.00059 0.00000 0.00000 -0.00000 -0.00000 0.00059 D122 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D124 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000452 0.000006 NO RMS Displacement 0.000067 0.000004 NO Predicted change in Energy=-2.174176D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746895 -1.564090 2.599598 2 9 0 -3.557594 -0.955853 1.729722 3 9 0 -6.923186 -0.957241 -1.513010 4 8 0 -0.782842 0.323517 -1.210032 5 7 0 -2.190930 1.985912 0.815919 6 7 0 1.565318 -1.041167 0.233471 7 7 0 -1.983136 2.729363 -0.291860 8 7 0 -3.806875 3.454453 0.811479 9 7 0 8.667566 0.760136 -1.745560 10 6 0 -1.504060 -0.181374 -0.113194 11 6 0 -0.862947 -1.542753 0.272713 12 6 0 -1.381238 0.814031 1.059983 13 6 0 -2.968624 -0.393982 -0.487100 14 6 0 -0.774563 -2.470468 -0.935698 15 6 0 0.493562 -1.360706 0.886902 16 6 0 -3.929622 -0.773419 0.442830 17 6 0 -3.407212 -0.212868 -1.795947 18 6 0 2.658504 -0.932413 1.061713 19 6 0 -5.260529 -0.969423 0.133577 20 6 0 -4.733921 -0.399019 -2.159559 21 6 0 -3.286758 2.421410 1.449958 22 6 0 2.399192 -1.179519 2.382587 23 6 0 -5.637082 -0.774510 -1.183107 24 6 0 3.955967 -0.572924 0.480360 25 6 0 -2.977257 3.597042 -0.246647 26 6 0 5.120936 -0.527714 1.253874 27 6 0 4.037567 -0.266641 -0.881984 28 6 0 6.333092 -0.184533 0.687824 29 6 0 5.245018 0.077158 -1.459754 30 6 0 6.401486 0.120382 -0.675846 31 6 0 7.651579 0.473488 -1.265753 32 1 0 -1.516155 -1.984541 1.025797 33 1 0 -0.338972 1.115961 1.145685 34 1 0 -1.705569 0.376896 1.999123 35 1 0 -0.101740 -2.047428 -1.677254 36 1 0 -1.756305 -2.606949 -1.386018 37 1 0 -0.393758 -3.444104 -0.632810 38 1 0 -1.027187 1.259549 -1.300467 39 1 0 -2.679511 0.075341 -2.539566 40 1 0 -5.971720 -1.259441 0.891266 41 1 0 -5.066850 -0.257645 -3.176757 42 1 0 -3.654136 1.967670 2.355126 43 1 0 3.073913 -1.158310 3.220852 44 1 0 -3.099315 4.356428 -1.000637 45 1 0 5.085752 -0.766802 2.307127 46 1 0 3.138043 -0.301652 -1.477914 47 1 0 7.227686 -0.153264 1.292469 48 1 0 5.299119 0.312831 -2.512702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433426 0.000000 3 F 8.724217 4.673598 0.000000 4 O 4.518456 4.240069 6.279805 0.000000 5 N 4.941138 3.369983 6.039893 2.975020 0.000000 6 N 2.557699 5.337628 8.666715 3.075699 4.859203 7 N 5.852122 4.488488 6.283816 2.841098 1.350211 8 N 7.008563 4.511775 5.880280 4.799379 2.183554 9 N 9.328422 12.824849 15.686778 9.475634 11.223665 10 C 3.786548 2.865861 5.650521 1.406457 2.456047 11 C 2.829566 3.119046 6.344929 2.384935 3.809211 12 C 3.543279 2.884019 6.361673 2.398260 1.445155 13 C 4.970105 2.361543 4.124113 2.411447 2.822510 14 C 3.954071 4.140505 6.358357 2.807433 4.993354 15 C 1.743236 4.157657 7.805800 2.977070 4.290849 16 C 5.210242 1.351953 3.580576 3.719872 3.282705 17 C 6.197033 3.606242 3.605027 2.741955 3.624336 18 C 2.533448 6.251933 9.921623 4.310575 5.665161 19 C 6.521046 2.334063 2.340048 4.850428 4.315325 20 C 7.351620 4.101257 2.350004 4.127309 4.583466 21 C 5.785866 3.399637 5.780837 4.212636 1.338844 22 C 1.710285 5.996629 10.106029 5.029053 5.791686 23 C 7.462403 3.583535 1.340257 4.976950 4.846854 24 C 3.971363 7.626345 11.066941 5.110513 6.666677 25 C 6.971923 4.997167 6.157559 4.057036 2.084010 26 C 4.692257 8.702104 12.365315 6.453683 7.744257 27 C 4.963195 8.061172 11.000601 4.867469 6.837474 28 C 6.063304 9.975278 13.459928 7.382175 8.796943 29 C 6.277351 9.419439 12.212207 6.038059 8.007206 30 C 6.748361 10.301859 13.394364 7.207024 8.918250 31 C 8.171127 11.690229 14.646907 8.435939 10.173287 32 H 2.788373 2.391899 6.061095 3.296030 4.032849 33 H 3.236610 3.872085 7.397209 2.524756 2.072513 34 H 3.184741 2.297563 6.429505 3.339603 2.055353 35 H 4.386942 4.974128 6.909965 2.510693 5.181550 36 H 4.820654 3.959620 5.425341 3.092932 5.111927 37 H 3.909477 4.667206 7.042206 3.831389 5.900315 38 H 5.131356 4.526921 6.302550 0.971617 2.522100 39 H 6.390541 4.478974 4.486515 2.329507 3.892078 40 H 6.939092 2.573553 2.603297 5.817702 4.983208 41 H 8.298959 5.180626 2.589106 4.749577 5.407950 42 H 5.648201 2.991227 5.848442 4.863941 2.123785 43 H 2.442462 6.800098 11.063085 6.058308 6.586987 44 H 7.925122 5.990427 6.566552 4.655563 3.121600 45 H 4.421186 8.664674 12.603345 6.928175 7.921568 46 H 4.892590 7.453084 10.082626 3.979439 6.236391 47 H 6.760153 10.823937 14.448677 8.405855 9.670239 48 H 7.097971 9.901974 12.328715 6.219913 8.365390 6 7 8 9 10 6 N 0.000000 7 N 5.204268 0.000000 8 N 7.028880 2.251474 0.000000 9 N 7.589676 10.928338 13.015739 0.000000 10 C 3.206323 2.955304 4.401955 10.344710 0.000000 11 C 2.479839 4.452476 5.824864 10.010365 1.553481 12 C 3.578698 2.420384 3.594064 10.433238 1.543457 13 C 4.636239 3.280943 4.147219 11.760809 1.526420 14 C 2.980756 5.377120 6.881296 10.012317 2.539416 15 C 1.295276 4.924650 6.456407 8.845461 2.526165 16 C 5.505442 4.074072 4.245689 12.877500 2.557936 17 C 5.434213 3.598192 4.517481 12.114022 2.540597 18 C 1.375815 6.065112 7.817182 6.845022 4.389921 19 C 6.826955 4.960173 4.705671 14.160309 3.846164 20 C 6.769000 4.565292 4.953355 13.457893 3.829749 21 C 6.083743 2.197316 1.321118 12.485073 3.520788 22 C 2.309369 6.452660 7.902995 7.752185 4.739261 23 C 7.345228 5.140308 5.021171 14.397724 4.310267 24 C 2.448552 6.839179 8.751635 5.378748 5.506134 25 C 6.509877 1.320299 1.352119 12.078771 4.057653 26 C 3.734605 7.966535 9.785661 4.820140 6.773433 27 C 2.820664 6.750789 8.845882 4.820469 5.595350 28 C 4.865381 8.866241 10.773877 3.501931 7.877982 29 C 4.202124 7.787450 9.924786 3.501711 6.886952 30 C 5.056142 8.789546 10.841530 2.586251 7.931285 31 C 6.448598 9.943097 12.020699 1.159574 9.251106 32 H 3.318617 4.916827 5.905589 10.905130 2.132806 33 H 3.018552 2.715304 4.196020 9.465920 2.150647 34 H 3.978333 3.295412 3.911181 11.035010 2.194118 35 H 2.728097 5.317584 7.084667 9.208029 2.809794 36 H 4.013427 5.452051 6.765680 10.960092 2.750840 37 H 3.219088 6.383891 7.831055 10.050942 3.485424 38 H 3.790429 2.022741 4.123661 9.717807 1.926988 39 H 5.191812 3.546964 4.890690 11.395418 2.708297 40 H 7.568836 5.763605 5.187843 15.011337 4.704376 41 H 7.498615 5.172440 5.592248 13.846241 4.699437 42 H 6.387271 3.221637 2.148650 13.042167 3.915843 43 H 3.348734 7.281956 8.627160 7.722346 5.747008 44 H 7.239880 2.096559 2.144286 12.326708 4.891221 45 H 4.094970 8.303438 9.956644 5.620071 7.044594 46 H 2.439095 6.067969 8.220798 5.636901 4.840046 47 H 5.828572 9.780536 11.619316 3.483844 8.844211 48 H 4.828669 7.987679 10.190147 3.483537 7.230845 11 12 13 14 15 11 C 0.000000 12 C 2.538277 0.000000 13 C 2.516121 2.524392 0.000000 14 C 1.526016 3.890853 3.054004 0.000000 15 C 1.500162 2.876510 3.848268 2.482254 0.000000 16 C 3.166277 3.065149 1.390058 3.838582 4.484045 17 C 3.538535 3.649030 1.392207 3.573181 4.871472 18 C 3.660008 4.401090 5.861169 4.259251 2.213814 19 C 4.436980 4.368962 2.443195 4.849781 5.816370 20 C 4.712591 4.803896 2.431752 4.633061 6.126364 21 C 4.793262 2.523243 3.432177 5.994411 5.377012 22 C 3.901931 4.473832 6.137233 4.769726 2.429266 23 C 5.049948 5.066273 2.783863 5.155733 6.497181 24 C 4.919921 5.544850 6.994138 5.289973 3.574091 25 C 5.581894 3.464060 3.998271 6.491636 6.157173 26 C 6.148158 6.641998 8.275860 6.582206 4.716051 27 C 5.193922 5.856837 7.018466 5.293046 4.109247 28 C 7.334853 7.787588 9.377966 7.640687 5.960129 29 C 6.552312 7.127365 8.284440 6.557468 5.490954 30 C 7.512508 8.004064 9.386115 7.633853 6.288034 31 C 8.884214 9.333638 10.683984 8.931723 7.696454 32 H 1.090410 2.802031 2.632186 2.152568 2.108892 33 H 2.846997 1.088497 3.443978 4.169457 2.625635 34 H 2.715797 1.085477 2.893245 4.193737 3.015372 35 H 2.153254 4.161434 3.517013 1.086995 2.720453 36 H 2.163790 4.222168 2.678618 1.088684 3.432373 37 H 2.157602 4.687471 3.994297 1.088449 2.727161 38 H 3.217883 2.428078 2.676735 3.756315 3.736709 39 H 3.718474 3.897170 2.125198 3.561231 4.885827 40 H 5.153875 5.039868 3.415772 5.640463 6.466076 41 H 5.587767 5.716834 3.414000 5.323783 6.974829 42 H 4.944720 2.859081 3.758401 6.230452 5.516989 43 H 4.933375 5.329901 7.130593 5.814588 3.485183 44 H 6.436078 4.443706 4.779874 7.212157 7.011219 45 H 6.334664 6.773209 8.533445 6.910983 4.843343 46 H 4.540149 5.301846 6.187214 4.506246 3.702327 47 H 8.272178 8.666216 10.353239 8.623813 6.853527 48 H 7.012331 7.592263 8.541559 6.864642 6.119756 16 17 18 19 20 16 C 0.000000 17 C 2.366274 0.000000 18 C 6.619041 6.743654 0.000000 19 C 1.380351 2.780328 7.973324 0.000000 20 C 2.749455 1.388173 8.081402 2.420981 0.000000 21 C 3.410941 4.182084 6.837033 4.138403 4.803927 22 C 6.631852 7.218648 1.368581 7.985832 8.492442 23 C 2.357773 2.379777 8.595400 1.383271 1.382083 24 C 7.888227 7.715414 1.466497 9.231537 9.083698 25 C 4.525850 4.135288 7.347760 5.119619 4.765879 26 C 9.090147 9.062551 2.502854 10.451076 10.430067 27 C 8.092469 7.500863 2.474474 9.379758 8.865028 28 C 10.282515 10.052037 3.768516 11.633370 11.429452 29 C 9.408365 8.663614 3.750611 10.677104 10.014774 30 C 10.429866 9.878068 4.258802 11.740759 11.245820 31 C 11.772776 11.092747 5.685459 13.067618 12.448324 32 H 2.762515 3.831078 4.305351 3.980811 4.797332 33 H 4.117831 4.453434 3.631494 5.440121 5.703979 34 H 2.948167 4.200709 4.651684 4.234452 5.202652 35 H 4.557471 3.782307 4.045262 5.572640 4.940342 36 H 3.380802 2.936862 5.318458 4.155749 3.786756 37 H 4.559813 4.568881 4.300733 5.513335 5.517293 38 H 3.949199 2.842187 4.895806 4.994595 4.150754 39 H 3.343331 1.079621 6.517606 3.859906 2.142434 40 H 2.146503 3.859162 8.638100 1.078886 3.402940 41 H 3.828932 2.159408 8.837479 3.391526 1.079593 42 H 3.353556 4.695436 7.066317 4.017747 5.210521 43 H 7.544206 8.250278 2.210311 8.889874 9.512497 44 H 5.393361 4.648202 8.085642 5.858496 5.160360 45 H 9.206118 9.448412 2.733132 10.574068 10.794097 46 H 7.339190 6.553578 2.660361 8.577810 7.902021 47 H 11.206784 11.074426 4.640878 12.568400 12.452186 48 H 9.751142 8.751588 4.615184 10.961438 10.064459 21 22 23 24 25 21 C 0.000000 22 C 6.794595 0.000000 23 C 4.761403 8.801131 0.000000 24 C 7.897039 2.531793 9.738293 0.000000 25 C 2.087192 7.657324 5.202124 8.123223 0.000000 26 C 8.912077 3.017736 11.033347 1.399114 9.211184 27 C 8.143054 3.764976 9.692649 1.398731 8.033646 28 C 9.995665 4.397476 12.129862 2.417564 10.092381 29 C 9.314137 4.943839 10.918882 2.418326 9.025909 30 C 10.182134 5.202126 12.082436 2.792499 10.011603 31 C 11.437514 6.605330 13.347391 4.219175 11.125077 32 H 4.767322 4.221242 4.829645 5.677525 5.908300 33 H 3.238244 3.781097 6.088278 4.662777 3.880065 34 H 2.642306 4.406647 5.187400 5.938163 4.126743 35 H 6.316195 4.846672 5.701274 4.826431 6.494250 36 H 5.972390 5.788618 4.296445 6.344342 6.424827 37 H 6.863792 4.692711 5.909485 5.329440 7.510082 38 H 3.744386 5.590529 5.040069 5.600101 3.221364 39 H 4.667879 7.183001 3.362953 7.319137 4.212898 40 H 4.590188 8.503093 2.156424 9.959875 5.817825 41 H 5.634941 9.354034 2.137044 9.740900 5.273572 42 H 1.077114 6.822634 4.895990 8.239116 3.143603 43 H 7.510565 1.076283 9.768500 2.937855 8.441183 44 H 3.128074 8.504498 5.727136 8.733205 1.077063 45 H 8.999909 2.719124 11.276567 2.156636 9.517196 46 H 7.567402 4.027408 8.792800 2.139492 7.356136 47 H 10.826232 5.055286 13.115513 3.397026 10.980644 48 H 9.688451 5.882223 11.070259 3.398094 9.188006 26 27 28 29 30 26 C 0.000000 27 C 2.409094 0.000000 28 C 1.381126 2.782171 0.000000 29 C 2.782992 1.382011 2.421669 0.000000 30 C 2.404924 2.404244 1.399017 1.397783 0.000000 31 C 3.708784 3.708929 2.447011 2.446681 1.426677 32 H 6.798922 6.118386 8.060084 7.492798 8.367516 33 H 5.702979 5.017681 6.813029 6.248869 7.052866 34 H 6.926390 6.457439 8.164238 7.769448 8.540819 35 H 6.178785 4.575753 7.104297 5.757516 6.927782 36 H 7.654325 6.268975 8.695244 7.498559 8.630888 37 H 6.517419 5.458479 7.590744 6.699172 7.673510 38 H 6.893358 5.306234 7.759665 6.384668 7.541421 39 H 8.694875 6.927025 9.576566 7.997760 9.270382 40 H 11.122676 10.213515 12.353349 11.538154 12.548146 41 H 11.112804 9.389168 12.037401 10.459198 11.743943 42 H 9.189211 8.639058 10.351648 9.865206 10.663714 43 H 2.908084 4.307779 4.241076 5.305483 5.281292 44 H 9.823960 8.504230 10.603845 9.388868 10.407439 45 H 1.080621 3.394006 2.125332 3.863551 3.378813 46 H 3.383140 1.079584 3.861668 2.140834 3.386958 47 H 2.140117 3.862377 1.080218 3.399823 2.152151 48 H 3.863336 2.141622 3.399977 1.080356 2.150881 31 32 33 34 35 31 C 0.000000 32 H 9.764244 0.000000 33 H 8.371183 3.318622 0.000000 34 H 9.910850 2.561177 1.772614 0.000000 35 H 8.163228 3.051395 4.246445 4.686722 0.000000 36 H 9.900093 2.502382 4.720001 4.512769 1.770725 37 H 8.970818 2.478120 4.894920 4.821614 1.768287 38 H 8.714361 4.021781 2.545175 3.482322 3.454637 39 H 10.416936 4.278824 4.487994 4.651795 3.448861 40 H 13.901440 4.516185 6.118424 4.701595 6.455609 41 H 12.881961 5.766374 6.551574 6.204078 5.486726 42 H 11.965055 4.685942 3.630217 2.540515 6.708250 43 H 6.614183 5.154575 4.596347 5.166519 5.904806 44 H 11.433688 6.842567 4.767265 5.174723 7.103003 45 H 4.570258 6.834462 5.858445 6.893834 6.665235 46 H 4.584524 5.546372 4.580669 6.000898 3.685602 47 H 2.667771 8.937531 7.673773 8.976830 8.131887 48 H 2.667351 8.015414 6.768817 8.332245 5.952988 36 37 38 39 40 36 H 0.000000 37 H 1.767678 0.000000 38 H 3.935573 4.792844 0.000000 39 H 3.062297 4.609434 2.380733 0.000000 40 H 4.977100 6.181361 5.966356 4.938713 0.000000 41 H 4.436855 6.201853 4.705445 2.493247 4.286163 42 H 6.206856 6.988929 4.556935 5.337491 4.234186 43 H 6.830286 5.665713 6.565622 8.234452 9.341342 44 H 7.102170 8.264602 3.738218 4.568615 6.585438 45 H 7.989944 6.770244 7.381657 9.192331 11.158631 46 H 5.410867 4.802377 4.451739 5.925636 9.461403 47 H 9.690560 8.521897 8.767115 10.624938 13.251751 48 H 7.718389 7.075125 6.510602 7.982209 11.878167 41 42 43 44 45 41 H 0.000000 42 H 6.127766 0.000000 43 H 10.392912 7.469128 0.000000 44 H 5.467757 4.156336 9.292041 0.000000 45 H 11.550219 9.157799 2.244030 10.207062 0.000000 46 H 8.379038 8.122543 4.776649 7.799367 4.282110 47 H 13.082068 11.137400 4.688562 11.499679 2.448233 48 H 10.402871 10.324487 6.323720 9.443025 4.943874 46 47 48 46 H 0.000000 47 H 4.941884 0.000000 48 H 2.473586 4.291380 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900910 0.0620262 0.0603177 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3729062836 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3330903852 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125083.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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2785. Iteration 1 A*A^-1 deviation from orthogonality is 3.12D-15 for 1329 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2785. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 3313 2777. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55927188 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 0.000000604 -0.000003402 -0.000002068 2 9 0.000000383 -0.000003307 -0.000000890 3 9 0.000000267 0.000000035 -0.000000435 4 8 -0.000000061 0.000001278 0.000000636 5 7 -0.000000560 -0.000001947 0.000002732 6 7 0.000000385 0.000000063 -0.000001501 7 7 -0.000000582 -0.000000228 0.000003949 8 7 -0.000000977 -0.000002274 0.000005060 9 7 -0.000000379 0.000004838 0.000000274 10 6 0.000000160 -0.000000150 -0.000000071 11 6 0.000000369 -0.000000601 -0.000001810 12 6 -0.000000220 -0.000001564 0.000001396 13 6 -0.000000066 -0.000000221 -0.000000083 14 6 0.000000607 0.000000868 -0.000003201 15 6 0.000000419 -0.000000900 -0.000001586 16 6 0.000000001 -0.000001822 -0.000000463 17 6 -0.000000164 0.000001365 0.000000069 18 6 0.000000043 -0.000000774 -0.000001399 19 6 0.000000614 -0.000001642 -0.000000498 20 6 -0.000000128 0.000001483 0.000000054 21 6 -0.000000537 -0.000002632 0.000003902 22 6 0.000000679 -0.000002360 -0.000001543 23 6 -0.000000171 -0.000000027 -0.000000692 24 6 0.000000406 0.000000517 -0.000000879 25 6 -0.000001294 -0.000000512 0.000005338 26 6 0.000000243 -0.000000249 -0.000000905 27 6 -0.000000032 0.000002411 -0.000000885 28 6 0.000000108 0.000000843 -0.000000463 29 6 -0.000000347 0.000003420 -0.000000252 30 6 -0.000000128 0.000002776 -0.000000452 31 6 -0.000000288 0.000003813 0.000000269 32 1 0.000000570 -0.000001789 -0.000002385 33 1 -0.000000280 -0.000001609 0.000001729 34 1 0.000000054 -0.000003187 0.000000672 35 1 0.000000423 0.000002215 -0.000002594 36 1 0.000000656 0.000001361 -0.000003136 37 1 0.000000877 0.000000765 -0.000004411 38 1 -0.000000614 0.000001393 0.000001930 39 1 -0.000000276 0.000002618 0.000000516 40 1 0.000000355 -0.000002902 -0.000001024 41 1 -0.000000247 0.000002769 0.000000204 42 1 -0.000000347 -0.000004185 0.000002997 43 1 0.000000648 -0.000003432 -0.000001727 44 1 -0.000001314 0.000000406 0.000006163 45 1 0.000000370 -0.000001607 -0.000001373 46 1 -0.000000040 0.000002866 -0.000000507 47 1 0.000000161 0.000000336 -0.000000698 48 1 -0.000000353 0.000004885 0.000000044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006163 RMS 0.000001823 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 0.000000064 Search for a local minimum. Step number 92 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 92 DE= 8.64D-12 DEPred=-2.17D-11 R=-3.97D-01 Trust test=-3.97D-01 RLast= 1.92D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00091 0.00238 0.00315 0.00373 0.00638 Eigenvalues --- 0.00828 0.00990 0.01250 0.01460 0.01611 Eigenvalues --- 0.01768 0.01874 0.01957 0.02122 0.02127 Eigenvalues --- 0.02181 0.02187 0.02200 0.02230 0.02235 Eigenvalues --- 0.02242 0.02246 0.02256 0.02282 0.02286 Eigenvalues --- 0.02307 0.02316 0.02321 0.02335 0.02506 Eigenvalues --- 0.02543 0.02611 0.03269 0.03354 0.04011 Eigenvalues --- 0.04844 0.05002 0.05225 0.05408 0.05667 Eigenvalues --- 0.05693 0.05750 0.06036 0.06524 0.06646 Eigenvalues --- 0.07674 0.08273 0.08625 0.09416 0.12558 Eigenvalues --- 0.14489 0.15417 0.15584 0.15989 0.15994 Eigenvalues --- 0.16000 0.16002 0.16005 0.16008 0.16016 Eigenvalues --- 0.16036 0.16064 0.16100 0.16562 0.17314 Eigenvalues --- 0.18076 0.20024 0.20499 0.21876 0.22201 Eigenvalues --- 0.22507 0.22877 0.23134 0.23893 0.24087 Eigenvalues --- 0.24360 0.24749 0.24791 0.24971 0.25085 Eigenvalues --- 0.25286 0.25878 0.26807 0.26960 0.27820 Eigenvalues --- 0.28809 0.29497 0.29894 0.30664 0.31951 Eigenvalues --- 0.33275 0.33865 0.34369 0.34714 0.34965 Eigenvalues --- 0.35025 0.35078 0.35432 0.35546 0.35882 Eigenvalues --- 0.35938 0.35955 0.35994 0.36033 0.36068 Eigenvalues --- 0.36151 0.36342 0.36503 0.36522 0.36969 Eigenvalues --- 0.37717 0.41750 0.42375 0.42834 0.43061 Eigenvalues --- 0.43561 0.44910 0.45428 0.46483 0.46783 Eigenvalues --- 0.47118 0.47419 0.48002 0.48255 0.48372 Eigenvalues --- 0.48633 0.49862 0.50289 0.51961 0.52683 Eigenvalues --- 0.53619 0.53925 0.56142 0.57498 0.61669 Eigenvalues --- 0.65470 0.66457 1.28707 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-5.22831833D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.54746 0.45254 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003533 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29424 0.00000 -0.00000 -0.00000 -0.00000 3.29424 R2 3.23197 0.00000 0.00000 0.00000 0.00000 3.23197 R3 2.55482 -0.00000 -0.00000 -0.00000 -0.00000 2.55482 R4 2.53272 -0.00000 -0.00000 -0.00000 -0.00000 2.53272 R5 2.65782 -0.00000 -0.00000 -0.00000 -0.00000 2.65782 R6 1.83609 -0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55153 -0.00000 -0.00000 -0.00000 -0.00000 2.55153 R8 2.73095 -0.00000 -0.00000 -0.00000 -0.00000 2.73095 R9 2.53005 0.00000 0.00000 0.00000 0.00000 2.53005 R10 2.44772 0.00000 0.00000 0.00000 0.00000 2.44772 R11 2.59991 -0.00000 -0.00000 -0.00000 -0.00000 2.59991 R12 2.49500 0.00000 0.00000 0.00000 0.00000 2.49500 R13 2.49655 -0.00000 0.00000 -0.00000 0.00000 2.49655 R14 2.55514 -0.00000 -0.00000 -0.00000 -0.00000 2.55513 R15 2.19128 0.00000 0.00000 0.00000 0.00000 2.19128 R16 2.93565 0.00000 -0.00000 -0.00000 -0.00000 2.93565 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88452 0.00000 0.00000 0.00000 0.00000 2.88452 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83490 0.00000 0.00000 0.00000 0.00000 2.83490 R21 2.06058 0.00000 0.00000 0.00000 0.00000 2.06058 R22 2.05696 -0.00000 -0.00000 0.00000 0.00000 2.05696 R23 2.05125 -0.00000 -0.00000 -0.00000 -0.00000 2.05125 R24 2.62683 0.00000 0.00000 0.00000 0.00000 2.62683 R25 2.63089 0.00000 0.00000 -0.00000 0.00000 2.63089 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05731 -0.00000 -0.00000 -0.00000 -0.00000 2.05731 R28 2.05687 -0.00000 -0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 -0.00000 -0.00000 -0.00000 2.60848 R30 2.62327 0.00000 0.00000 0.00000 0.00000 2.62327 R31 2.04019 -0.00000 -0.00000 -0.00000 -0.00000 2.04019 R32 2.58624 -0.00000 -0.00000 0.00000 -0.00000 2.58624 R33 2.77128 0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61400 0.00000 0.00000 0.00000 0.00000 2.61400 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 -0.00000 -0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03545 -0.00000 -0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 0.00000 0.00000 -0.00000 0.00000 2.03388 R40 2.64394 0.00000 -0.00000 0.00000 -0.00000 2.64394 R41 2.64322 0.00000 0.00000 0.00000 0.00000 2.64322 R42 2.03536 0.00000 0.00000 0.00000 0.00000 2.03536 R43 2.60995 -0.00000 0.00000 -0.00000 -0.00000 2.60995 R44 2.04208 -0.00000 -0.00000 -0.00000 -0.00000 2.04208 R45 2.61162 -0.00000 -0.00000 -0.00000 -0.00000 2.61162 R46 2.04012 -0.00000 0.00000 -0.00000 0.00000 2.04012 R47 2.64376 0.00000 0.00000 0.00000 0.00000 2.64376 R48 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64143 0.00000 0.00000 0.00000 0.00000 2.64143 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69603 -0.00000 0.00000 -0.00000 -0.00000 2.69603 A1 1.56030 0.00000 0.00000 0.00000 0.00000 1.56030 A2 1.86446 -0.00000 -0.00000 -0.00000 -0.00000 1.86446 A3 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A4 1.91283 0.00000 0.00000 0.00000 0.00000 1.91283 A5 2.26839 -0.00000 -0.00000 -0.00000 -0.00000 2.26839 A6 1.95332 -0.00000 -0.00000 -0.00000 -0.00000 1.95332 A7 1.79044 -0.00000 -0.00000 -0.00000 -0.00000 1.79044 A8 1.79170 -0.00000 -0.00000 0.00000 -0.00000 1.79170 A9 1.87202 -0.00000 0.00000 0.00000 0.00000 1.87202 A10 1.89700 -0.00000 0.00000 0.00000 0.00000 1.89700 A11 1.92941 0.00000 -0.00000 0.00000 0.00000 1.92941 A12 1.92145 0.00000 -0.00000 -0.00000 -0.00000 1.92145 A13 1.91215 -0.00000 -0.00000 -0.00000 -0.00000 1.91215 A14 1.93090 0.00000 0.00000 0.00000 0.00000 1.93090 A15 1.93901 -0.00000 0.00000 0.00000 0.00000 1.93901 A16 1.94823 0.00000 0.00000 0.00000 0.00000 1.94823 A17 1.85396 0.00000 -0.00000 -0.00000 -0.00000 1.85396 A18 1.92368 -0.00000 -0.00000 -0.00000 -0.00000 1.92368 A19 1.91271 0.00000 0.00000 0.00000 0.00000 1.91271 A20 1.88398 0.00000 0.00000 -0.00000 0.00000 1.88398 A21 1.92838 0.00000 0.00000 0.00000 0.00000 1.92838 A22 1.90165 -0.00000 0.00000 0.00000 0.00000 1.90165 A23 1.88102 -0.00000 -0.00000 -0.00000 -0.00000 1.88102 A24 1.89118 0.00000 -0.00000 0.00000 0.00000 1.89118 A25 1.95426 -0.00000 -0.00000 -0.00000 -0.00000 1.95426 A26 1.90677 0.00000 -0.00000 -0.00000 -0.00000 1.90677 A27 2.13823 0.00000 0.00000 0.00000 0.00000 2.13823 A28 2.11114 0.00000 -0.00000 -0.00000 -0.00000 2.11114 A29 2.03381 -0.00000 -0.00000 -0.00000 -0.00000 2.03381 A30 1.91715 -0.00000 -0.00000 -0.00000 -0.00000 1.91715 A31 1.93000 -0.00000 0.00000 -0.00000 -0.00000 1.93000 A32 1.92166 -0.00000 -0.00000 -0.00000 -0.00000 1.92166 A33 1.90157 0.00000 0.00000 0.00000 0.00000 1.90157 A34 1.89802 0.00000 0.00000 0.00000 0.00000 1.89802 A35 1.89490 0.00000 0.00000 0.00000 0.00000 1.89490 A36 1.98687 0.00000 0.00000 0.00000 0.00000 1.98687 A37 2.11705 -0.00000 0.00000 -0.00000 0.00000 2.11705 A38 2.17925 -0.00000 -0.00000 0.00000 -0.00000 2.17925 A39 2.07531 -0.00000 -0.00000 -0.00000 -0.00000 2.07531 A40 2.04814 0.00000 0.00000 0.00000 0.00000 2.04814 A41 2.15970 -0.00000 -0.00000 -0.00000 -0.00000 2.15970 A42 2.12927 0.00000 0.00000 0.00000 0.00000 2.12927 A43 2.06000 -0.00000 -0.00000 -0.00000 -0.00000 2.06000 A44 2.09390 0.00000 0.00000 0.00000 0.00000 2.09390 A45 2.00005 0.00000 0.00000 0.00000 0.00000 2.00005 A46 2.07569 0.00000 -0.00000 0.00000 -0.00000 2.07569 A47 2.20744 -0.00000 -0.00000 -0.00000 -0.00000 2.20744 A48 2.04397 0.00000 0.00000 0.00000 0.00000 2.04397 A49 2.11345 0.00000 0.00000 0.00000 0.00000 2.11345 A50 2.12576 -0.00000 -0.00000 -0.00000 -0.00000 2.12576 A51 2.06680 -0.00000 -0.00000 -0.00000 -0.00000 2.06680 A52 2.12230 0.00000 0.00000 0.00000 0.00000 2.12230 A53 2.09408 0.00000 0.00000 0.00000 0.00000 2.09408 A54 1.92593 0.00000 -0.00000 -0.00000 -0.00000 1.92593 A55 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0.00000 -0.00000 0.00000 -0.00103 D117 0.00024 -0.00000 -0.00000 0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D119 3.13898 0.00000 -0.00000 0.00000 -0.00000 3.13898 D120 -0.00120 -0.00000 -0.00000 0.00000 -0.00000 -0.00120 D121 0.00059 -0.00000 0.00000 -0.00000 0.00000 0.00059 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 -3.14159 -0.00000 -0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00142 -0.00000 -0.00000 0.00000 -0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000215 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.116496D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746893 -1.564127 2.599595 2 9 0 -3.557589 -0.955822 1.729731 3 9 0 -6.923196 -0.957232 -1.512984 4 8 0 -0.782842 0.323491 -1.210052 5 7 0 -2.190908 1.985913 0.815895 6 7 0 1.565312 -1.041173 0.233474 7 7 0 -1.983124 2.729349 -0.291896 8 7 0 -3.806835 3.454473 0.811466 9 7 0 8.667546 0.760197 -1.745541 10 6 0 -1.504057 -0.181384 -0.113205 11 6 0 -0.862953 -1.542765 0.272712 12 6 0 -1.381221 0.814030 1.059963 13 6 0 -2.968625 -0.393987 -0.487101 14 6 0 -0.774571 -2.470489 -0.935692 15 6 0 0.493557 -1.360721 0.886902 16 6 0 -3.929622 -0.773403 0.442840 17 6 0 -3.407217 -0.212890 -1.795948 18 6 0 2.658499 -0.932427 1.061715 19 6 0 -5.260531 -0.969400 0.133595 20 6 0 -4.733929 -0.399036 -2.159552 21 6 0 -3.286719 2.421433 1.449949 22 6 0 2.399189 -1.179551 2.382587 23 6 0 -5.637089 -0.774505 -1.183090 24 6 0 3.955959 -0.572925 0.480366 25 6 0 -2.977235 3.597040 -0.246676 26 6 0 5.120935 -0.527756 1.253872 27 6 0 4.037549 -0.266587 -0.881966 28 6 0 6.333089 -0.184558 0.687826 29 6 0 5.244997 0.077228 -1.459733 30 6 0 6.401472 0.120413 -0.675832 31 6 0 7.651562 0.473535 -1.265735 32 1 0 -1.516164 -1.984544 1.025799 33 1 0 -0.338952 1.115953 1.145656 34 1 0 -1.705549 0.376905 1.999108 35 1 0 -0.101741 -2.047460 -1.677247 36 1 0 -1.756312 -2.606964 -1.386015 37 1 0 -0.393776 -3.444126 -0.632796 38 1 0 -1.027188 1.259522 -1.300498 39 1 0 -2.679517 0.075303 -2.539575 40 1 0 -5.971721 -1.259402 0.891291 41 1 0 -5.066861 -0.257676 -3.176751 42 1 0 -3.654086 1.967707 2.355128 43 1 0 3.073912 -1.158349 3.220850 44 1 0 -3.099297 4.356417 -1.000673 45 1 0 5.085758 -0.766889 2.307115 46 1 0 3.138019 -0.301568 -1.477890 47 1 0 7.227688 -0.153321 1.292464 48 1 0 5.299091 0.312945 -2.512672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433426 0.000000 3 F 8.724213 4.673598 0.000000 4 O 4.518474 4.240069 6.279806 0.000000 5 N 4.941159 3.369974 6.039895 2.975022 0.000000 6 N 2.557699 5.337620 8.666714 3.075695 4.859182 7 N 5.852150 4.488474 6.283808 2.841099 1.350211 8 N 7.008580 4.511766 5.880298 4.799387 2.183554 9 N 9.328421 12.824826 15.686773 9.475616 11.223607 10 C 3.786560 2.865862 5.650521 1.406457 2.456048 11 C 2.829566 3.119049 6.344928 2.384935 3.809210 12 C 3.543299 2.884015 6.361675 2.398260 1.445155 13 C 4.970110 2.361542 4.124113 2.411448 2.822511 14 C 3.954062 4.140517 6.358364 2.807431 4.993354 15 C 1.743236 4.157653 7.805797 2.977076 4.290845 16 C 5.210243 1.351953 3.580576 3.719872 3.282701 17 C 6.197038 3.606242 3.605027 2.741956 3.624343 18 C 2.533447 6.251922 9.921621 4.310578 5.665146 19 C 6.521043 2.334063 2.340048 4.850428 4.315322 20 C 7.351621 4.101257 2.350004 4.127310 4.583473 21 C 5.785879 3.399632 5.780857 4.212643 1.338844 22 C 1.710285 5.996622 10.106026 5.029066 5.791691 23 C 7.462402 3.583536 1.340257 4.976951 4.846856 24 C 3.971362 7.626331 11.066939 5.110510 6.666649 25 C 6.971947 4.997154 6.157559 4.057041 2.084010 26 C 4.692257 8.702095 12.365315 6.453691 7.744249 27 C 4.963194 8.061149 11.000595 4.867443 6.837409 28 C 6.063304 9.975265 13.459928 7.382176 8.796923 29 C 6.277350 9.419415 12.212201 6.038032 8.007137 30 C 6.748360 10.301840 13.394361 7.207010 8.918202 31 C 8.171126 11.690207 14.646904 8.435922 10.173234 32 H 2.788371 2.391903 6.061087 3.296030 4.032848 33 H 3.236639 3.872082 7.397211 2.524756 2.072514 34 H 3.184754 2.297559 6.429506 3.339602 2.055353 35 H 4.386932 4.974139 6.909980 2.510693 5.181551 36 H 4.820647 3.959639 5.425350 3.092923 5.111928 37 H 3.909459 4.667215 7.042208 3.831388 5.900315 38 H 5.131382 4.526916 6.302543 0.971617 2.522103 39 H 6.390547 4.478974 4.486515 2.329508 3.892088 40 H 6.939088 2.573554 2.603296 5.817702 4.983203 41 H 8.298960 5.180626 2.589107 4.749577 5.407959 42 H 5.648206 2.991230 5.848473 4.863948 2.123785 43 H 2.442464 6.800092 11.063082 6.058324 6.586996 44 H 7.925148 5.990412 6.566546 4.655567 3.121599 45 H 4.421185 8.664670 12.603347 6.928192 7.921586 46 H 4.892589 7.453056 10.082617 3.979395 6.236303 47 H 6.760153 10.823928 14.448679 8.405863 9.670232 48 H 7.097970 9.901945 12.328707 6.219874 8.365301 6 7 8 9 10 6 N 0.000000 7 N 5.204253 0.000000 8 N 7.028860 2.251474 0.000000 9 N 7.589674 10.928285 13.015667 0.000000 10 C 3.206314 2.955301 4.401961 10.344689 0.000000 11 C 2.479839 4.452474 5.824867 10.010364 1.553481 12 C 3.578676 2.420384 3.594063 10.433191 1.543458 13 C 4.636234 3.280936 4.147229 11.760794 1.526420 14 C 2.980763 5.377117 6.881305 10.012331 2.539416 15 C 1.295276 4.924651 6.456404 8.845459 2.526165 16 C 5.505437 4.074060 4.245691 12.877483 2.557936 17 C 5.434211 3.598192 4.517505 12.114014 2.540597 18 C 1.375815 6.065108 7.817165 6.845021 4.389917 19 C 6.826951 4.960160 4.705677 14.160296 3.846164 20 C 6.768999 4.565289 4.953381 13.457888 3.829750 21 C 6.083721 2.197316 1.321118 12.485003 3.520794 22 C 2.309369 6.452676 7.902995 7.752184 4.739266 23 C 7.345226 5.140300 5.021188 14.397717 4.310267 24 C 2.448552 6.839160 8.751602 5.378748 5.506124 25 C 6.509862 1.320299 1.352119 12.078709 4.057654 26 C 3.734603 7.966541 9.785650 4.820140 6.773432 27 C 2.820664 6.750728 8.845811 4.820469 5.595324 28 C 4.865380 8.866234 10.773852 3.501932 7.877976 29 C 4.202124 7.787383 9.924706 3.501710 6.886926 30 C 5.056141 8.789505 10.841473 2.586251 7.931268 31 C 6.448597 9.943050 12.020633 1.159574 9.251086 32 H 3.318618 4.916824 5.905591 10.905131 2.132806 33 H 3.018525 2.715309 4.196018 9.465864 2.150647 34 H 3.978308 3.295412 3.911179 11.034962 2.194117 35 H 2.728101 5.317585 7.084679 9.208039 2.809797 36 H 4.013432 5.452044 6.765692 10.960103 2.750839 37 H 3.219104 6.383889 7.831062 10.050974 3.485424 38 H 3.790425 2.022742 4.123668 9.717780 1.926987 39 H 5.191810 3.546969 4.890717 11.395412 2.708296 40 H 7.568832 5.763590 5.187843 15.011323 4.704377 41 H 7.498615 5.172441 5.592279 13.846240 4.699438 42 H 6.387245 3.221637 2.148650 13.042093 3.915851 43 H 3.348734 7.281977 8.627162 7.722345 5.747015 44 H 7.239868 2.096559 2.144287 12.326647 4.891220 45 H 4.094967 8.303471 9.956660 5.620073 7.044602 46 H 2.439096 6.067878 8.220705 5.636901 4.840008 47 H 5.828571 9.780544 11.619305 3.483845 8.844211 48 H 4.828670 7.987585 10.190043 3.483535 7.230810 11 12 13 14 15 11 C 0.000000 12 C 2.538276 0.000000 13 C 2.516121 2.524393 0.000000 14 C 1.526016 3.890852 3.054009 0.000000 15 C 1.500162 2.876506 3.848267 2.482254 0.000000 16 C 3.166278 3.065148 1.390058 3.838593 4.484043 17 C 3.538531 3.649034 1.392207 3.573180 4.871472 18 C 3.660008 4.401074 5.861166 4.259253 2.213813 19 C 4.436981 4.368962 2.443194 4.849792 5.816367 20 C 4.712588 4.803900 2.431752 4.633062 6.126363 21 C 4.793265 2.523243 3.432191 5.994420 5.377006 22 C 3.901931 4.473835 6.137235 4.769723 2.429266 23 C 5.049947 5.066275 2.783863 5.155739 6.497179 24 C 4.919921 5.544824 6.994132 5.289980 3.574091 25 C 5.581895 3.464060 3.998271 6.491639 6.157174 26 C 6.148156 6.641989 8.275860 6.582203 4.716050 27 C 5.193922 5.856782 7.018449 5.293068 4.109247 28 C 7.334852 7.787570 9.377963 7.640689 5.960128 29 C 6.552312 7.127307 8.284422 6.557490 5.490954 30 C 7.512507 8.004024 9.386104 7.633865 6.288033 31 C 8.884213 9.333594 10.683971 8.931737 7.696453 32 H 1.090410 2.802033 2.632181 2.152568 2.108892 33 H 2.846996 1.088497 3.443979 4.169454 2.625631 34 H 2.715794 1.085477 2.893245 4.193736 3.015362 35 H 2.153254 4.161432 3.517023 1.086995 2.720451 36 H 2.163790 4.222168 2.678622 1.088683 3.432373 37 H 2.157602 4.687470 3.994299 1.088448 2.727163 38 H 3.217883 2.428081 2.676730 3.756312 3.736717 39 H 3.718469 3.897174 2.125198 3.561224 4.885827 40 H 5.153877 5.039867 3.415772 5.640476 6.466073 41 H 5.587763 5.716839 3.414000 5.323781 6.974829 42 H 4.944724 2.859080 3.758420 6.230464 5.516979 43 H 4.933375 5.329908 7.130596 5.814583 3.485183 44 H 6.436078 4.443705 4.779872 7.212158 7.011221 45 H 6.334661 6.773220 8.533451 6.910970 4.843341 46 H 4.540149 5.301772 6.187189 4.506280 3.702327 47 H 8.272177 8.666207 10.353240 8.623810 6.853526 48 H 7.012332 7.592192 8.541535 6.864673 6.119756 16 17 18 19 20 16 C 0.000000 17 C 2.366274 0.000000 18 C 6.619035 6.743655 0.000000 19 C 1.380350 2.780327 7.973319 0.000000 20 C 2.749455 1.388173 8.081402 2.420981 0.000000 21 C 3.410949 4.182108 6.837011 4.138414 4.803953 22 C 6.631849 7.218652 1.368581 7.985828 8.492444 23 C 2.357773 2.379777 8.595398 1.383271 1.382083 24 C 7.888218 7.715412 1.466497 9.231529 9.083697 25 C 4.525842 4.135298 7.347752 5.119612 4.765889 26 C 9.090142 9.062556 2.502853 10.451072 10.430071 27 C 8.092452 7.500852 2.474474 9.379745 8.865021 28 C 10.282509 10.052039 3.768516 11.633365 11.429455 29 C 9.408346 8.663603 3.750610 10.677090 10.014766 30 C 10.429853 9.878063 4.258802 11.740749 11.245817 31 C 11.772761 11.092740 5.685459 13.067606 12.448320 32 H 2.762513 3.831069 4.305351 3.980807 4.797322 33 H 4.117830 4.453438 3.631476 5.440120 5.703983 34 H 2.948166 4.200712 4.651662 4.234451 5.202656 35 H 4.557484 3.782315 4.045261 5.572655 4.940353 36 H 3.380818 2.936856 5.318460 4.155765 3.786754 37 H 4.559820 4.568877 4.300741 5.513341 5.517290 38 H 3.949194 2.842183 4.895812 4.994588 4.150749 39 H 3.343331 1.079621 6.517609 3.859906 2.142434 40 H 2.146503 3.859162 8.638093 1.078886 3.402940 41 H 3.828933 2.159408 8.837481 3.391526 1.079593 42 H 3.353573 4.695464 7.066288 4.017770 5.210554 43 H 7.544203 8.250284 2.210310 8.889870 9.512500 44 H 5.393351 4.648209 8.085638 5.858484 5.160365 45 H 9.206119 9.448421 2.733132 10.574067 10.794104 46 H 7.339167 6.553559 2.660360 8.577793 7.902008 47 H 11.206780 11.074432 4.640878 12.568396 12.452192 48 H 9.751120 8.751570 4.615184 10.961421 10.064447 21 22 23 24 25 21 C 0.000000 22 C 6.794590 0.000000 23 C 4.761423 8.801130 0.000000 24 C 7.897003 2.531792 9.738290 0.000000 25 C 2.087192 7.657335 5.202125 8.123200 0.000000 26 C 8.912059 3.017736 11.033347 1.399114 9.211186 27 C 8.142984 3.764975 9.692641 1.398731 8.033580 28 C 9.995635 4.397475 12.129861 2.417564 10.092369 29 C 9.314060 4.943838 10.918873 2.418326 9.025835 30 C 10.182076 5.202124 12.082431 2.792498 10.011556 31 C 11.437449 6.605329 13.347385 4.219174 11.125021 32 H 4.767325 4.221242 4.829638 5.677526 5.908299 33 H 3.238240 3.781105 6.088279 4.662744 3.880067 34 H 2.642304 4.406641 5.187402 5.938133 4.126742 35 H 6.316205 4.846666 5.701288 4.826435 6.494258 36 H 5.972404 5.788615 4.296454 6.344347 6.424828 37 H 6.863798 4.692706 5.909487 5.329457 7.510085 38 H 3.744393 5.590550 5.040063 5.600097 3.221369 39 H 4.667904 7.183008 3.362953 7.319139 4.212916 40 H 4.590194 8.503087 2.156423 9.959867 5.817813 41 H 5.634970 9.354037 2.137044 9.740902 5.273587 42 H 1.077114 6.822619 4.896020 8.239074 3.143602 43 H 7.510562 1.076283 9.768498 2.937854 8.441199 44 H 3.128074 8.504514 5.727131 8.733186 1.077064 45 H 8.999916 2.719124 11.276570 2.156636 9.517225 46 H 7.567313 4.027406 8.792787 2.139492 7.356043 47 H 10.826214 5.055286 13.115515 3.397026 10.980648 48 H 9.688355 5.882221 11.070247 3.398094 9.187905 26 27 28 29 30 26 C 0.000000 27 C 2.409095 0.000000 28 C 1.381126 2.782172 0.000000 29 C 2.782992 1.382010 2.421670 0.000000 30 C 2.404923 2.404244 1.399017 1.397783 0.000000 31 C 3.708784 3.708928 2.447011 2.446681 1.426677 32 H 6.798922 6.118388 8.060084 7.492801 8.367518 33 H 5.702969 5.017612 6.813007 6.248799 7.052817 34 H 6.926374 6.457387 8.164214 7.769393 8.540777 35 H 6.178778 4.575773 7.104295 5.757535 6.927790 36 H 7.654322 6.268992 8.695245 7.498577 8.630897 37 H 6.517420 5.458523 7.590753 6.699218 7.673538 38 H 6.893372 5.306198 7.759669 6.384628 7.541403 39 H 8.694882 6.927015 9.576571 7.997749 9.270380 40 H 11.122670 10.213502 12.353341 11.538139 12.548134 41 H 11.112811 9.389164 12.037407 10.459194 11.743944 42 H 9.189183 8.638988 10.351609 9.865128 10.663651 43 H 2.908084 4.307777 4.241075 5.305480 5.281290 44 H 9.823968 8.504166 10.603839 9.388794 10.407395 45 H 1.080621 3.394007 2.125333 3.863551 3.378814 46 H 3.383140 1.079584 3.861669 2.140834 3.386958 47 H 2.140117 3.862378 1.080218 3.399824 2.152151 48 H 3.863337 2.141622 3.399978 1.080356 2.150882 31 32 33 34 35 31 C 0.000000 32 H 9.764245 0.000000 33 H 8.371130 3.318626 0.000000 34 H 9.910805 2.561178 1.772613 0.000000 35 H 8.163238 3.051395 4.246438 4.686718 0.000000 36 H 9.900103 2.502384 4.719998 4.512772 1.770725 37 H 8.970850 2.478119 4.894918 4.821611 1.768287 38 H 8.714338 4.021780 2.545181 3.482324 3.454637 39 H 10.416931 4.278814 4.487998 4.651798 3.448864 40 H 13.901427 4.516183 6.118423 4.701594 6.455625 41 H 12.881962 5.766363 6.551579 6.204082 5.486735 42 H 11.964986 4.685948 3.630209 2.540512 6.708262 43 H 6.614180 5.154575 4.596359 5.166517 5.904798 44 H 11.433635 6.842564 4.767268 5.174722 7.103009 45 H 4.570258 6.834459 5.858460 6.893836 6.665219 46 H 4.584524 5.546376 4.580577 6.000832 3.685638 47 H 2.667771 8.937530 7.673764 8.976815 8.131880 48 H 2.667351 8.015418 6.768731 8.332180 5.953018 36 37 38 39 40 36 H 0.000000 37 H 1.767678 0.000000 38 H 3.935562 4.792842 0.000000 39 H 3.062281 4.609425 2.380731 0.000000 40 H 4.977120 6.181370 5.966349 4.938713 0.000000 41 H 4.436849 6.201847 4.705441 2.493247 4.286163 42 H 6.206876 6.988937 4.556942 5.337518 4.234204 43 H 6.830282 5.665706 6.565645 8.234461 9.341334 44 H 7.102167 8.264603 3.738221 4.568630 6.585422 45 H 7.989932 6.770226 7.381688 9.192344 11.158628 46 H 5.410894 4.802440 4.451676 5.925617 9.461386 47 H 9.690556 8.521897 8.767129 10.624948 13.251746 48 H 7.718415 7.075185 6.510543 7.982192 11.878150 41 42 43 44 45 41 H 0.000000 42 H 6.127801 0.000000 43 H 10.392916 7.469113 0.000000 44 H 5.467767 4.156336 9.292062 0.000000 45 H 11.550228 9.157794 2.244032 10.207098 0.000000 46 H 8.379029 8.122458 4.776645 7.799274 4.282110 47 H 13.082076 11.137371 4.688562 11.499689 2.448234 48 H 10.402864 10.324393 6.323717 9.442920 4.943874 46 47 48 46 H 0.000000 47 H 4.941885 0.000000 48 H 2.473587 4.291381 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900902 0.0620265 0.0603177 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3734029120 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3335870261 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125083.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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2393. Iteration 1 A*A^-1 deviation from orthogonality is 3.19D-15 for 3305 2785. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 220. Iteration 1 A^-1*A deviation from orthogonality is 2.68D-15 for 2599 2148. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55927188 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 0.000000729 -0.000003216 -0.000002057 2 9 0.000000412 -0.000003339 -0.000000780 3 9 0.000000089 0.000000021 -0.000000535 4 8 -0.000000241 0.000001389 0.000000634 5 7 -0.000000542 -0.000001607 0.000002854 6 7 0.000000255 0.000000140 -0.000001507 7 7 -0.000000895 -0.000000221 0.000004139 8 7 -0.000001132 -0.000002086 0.000005139 9 7 -0.000000364 0.000004799 0.000000361 10 6 -0.000000034 -0.000000270 0.000000084 11 6 0.000000452 -0.000000640 -0.000001889 12 6 -0.000000198 -0.000001781 0.000001363 13 6 0.000000044 -0.000000227 -0.000000175 14 6 0.000000591 0.000001051 -0.000003089 15 6 0.000000327 -0.000001085 -0.000001644 16 6 0.000000289 -0.000001696 -0.000000648 17 6 -0.000000109 0.000001406 0.000000209 18 6 0.000000430 -0.000000682 -0.000001196 19 6 0.000000216 -0.000001710 -0.000000686 20 6 -0.000000073 0.000001524 0.000000015 21 6 -0.000000439 -0.000003048 0.000003644 22 6 0.000000462 -0.000002485 -0.000001639 23 6 0.000000100 -0.000000051 -0.000000374 24 6 0.000000185 0.000000491 -0.000000989 25 6 -0.000000883 -0.000000604 0.000005037 26 6 0.000000280 -0.000000190 -0.000001010 27 6 -0.000000027 0.000002320 -0.000000616 28 6 0.000000093 0.000000921 -0.000000760 29 6 -0.000000091 0.000003440 -0.000000221 30 6 -0.000000074 0.000002738 -0.000000267 31 6 -0.000000419 0.000003838 0.000000134 32 1 0.000000645 -0.000001811 -0.000002380 33 1 -0.000000265 -0.000001640 0.000001649 34 1 0.000000065 -0.000003138 0.000000762 35 1 0.000000402 0.000002186 -0.000002581 36 1 0.000000602 0.000001336 -0.000003183 37 1 0.000000904 0.000000715 -0.000004419 38 1 -0.000000490 0.000001427 0.000001890 39 1 -0.000000294 0.000002609 0.000000473 40 1 0.000000413 -0.000002911 -0.000001010 41 1 -0.000000242 0.000002775 0.000000235 42 1 -0.000000406 -0.000004182 0.000003082 43 1 0.000000577 -0.000003420 -0.000001714 44 1 -0.000001396 0.000000476 0.000006200 45 1 0.000000388 -0.000001608 -0.000001339 46 1 -0.000000087 0.000002853 -0.000000561 47 1 0.000000107 0.000000350 -0.000000715 48 1 -0.000000352 0.000004844 0.000000078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006200 RMS 0.000001820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000154 RMS 0.000000032 Search for a local minimum. Step number 93 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 93 DE= -5.09D-11 DEPred=-2.12D-11 R= 2.41D+00 Trust test= 2.41D+00 RLast= 9.45D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00091 0.00186 0.00325 0.00390 0.00628 Eigenvalues --- 0.00838 0.00996 0.01278 0.01457 0.01611 Eigenvalues --- 0.01779 0.01874 0.01954 0.02122 0.02127 Eigenvalues --- 0.02181 0.02189 0.02204 0.02230 0.02236 Eigenvalues --- 0.02242 0.02246 0.02256 0.02281 0.02287 Eigenvalues --- 0.02307 0.02316 0.02321 0.02335 0.02511 Eigenvalues --- 0.02545 0.02606 0.03268 0.03358 0.04034 Eigenvalues --- 0.04887 0.05019 0.05234 0.05410 0.05672 Eigenvalues --- 0.05705 0.05752 0.06035 0.06532 0.06671 Eigenvalues --- 0.07686 0.08254 0.08590 0.09442 0.12575 Eigenvalues --- 0.14684 0.15403 0.15587 0.15987 0.15995 Eigenvalues --- 0.16001 0.16002 0.16005 0.16008 0.16017 Eigenvalues --- 0.16039 0.16062 0.16103 0.16553 0.17308 Eigenvalues --- 0.18161 0.20012 0.20600 0.21871 0.22215 Eigenvalues --- 0.22610 0.22880 0.23140 0.23961 0.24108 Eigenvalues --- 0.24370 0.24760 0.24768 0.24973 0.25085 Eigenvalues --- 0.25277 0.25868 0.26848 0.27154 0.27995 Eigenvalues --- 0.28878 0.29503 0.29973 0.30779 0.32144 Eigenvalues --- 0.33273 0.33910 0.34407 0.34711 0.34965 Eigenvalues --- 0.35037 0.35076 0.35445 0.35557 0.35903 Eigenvalues --- 0.35938 0.35962 0.35997 0.36037 0.36069 Eigenvalues --- 0.36152 0.36347 0.36509 0.36531 0.36958 Eigenvalues --- 0.37699 0.41793 0.42378 0.42878 0.43079 Eigenvalues --- 0.43565 0.45035 0.45466 0.46492 0.46758 Eigenvalues --- 0.47097 0.47426 0.48003 0.48248 0.48381 Eigenvalues --- 0.48688 0.49794 0.50319 0.52011 0.52753 Eigenvalues --- 0.53632 0.53910 0.56133 0.57507 0.61988 Eigenvalues --- 0.65507 0.66431 1.28786 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-1.64161111D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.56840 0.43160 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001527 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29424 -0.00000 0.00000 -0.00000 0.00000 3.29424 R2 3.23197 -0.00000 -0.00000 0.00000 -0.00000 3.23197 R3 2.55482 0.00000 0.00000 -0.00000 0.00000 2.55482 R4 2.53272 0.00000 0.00000 -0.00000 0.00000 2.53272 R5 2.65782 0.00000 0.00000 -0.00000 -0.00000 2.65782 R6 1.83609 -0.00000 -0.00000 0.00000 -0.00000 1.83609 R7 2.55153 -0.00000 0.00000 -0.00000 -0.00000 2.55153 R8 2.73095 -0.00000 0.00000 -0.00000 -0.00000 2.73095 R9 2.53005 -0.00000 -0.00000 -0.00000 -0.00000 2.53005 R10 2.44772 0.00000 -0.00000 0.00000 0.00000 2.44772 R11 2.59991 0.00000 0.00000 0.00000 0.00000 2.59991 R12 2.49500 -0.00000 -0.00000 0.00000 -0.00000 2.49500 R13 2.49655 0.00000 -0.00000 0.00000 0.00000 2.49655 R14 2.55513 0.00000 0.00000 0.00000 0.00000 2.55514 R15 2.19128 0.00000 -0.00000 0.00000 0.00000 2.19128 R16 2.93565 0.00000 0.00000 0.00000 0.00000 2.93565 R17 2.91671 0.00000 -0.00000 0.00000 -0.00000 2.91671 R18 2.88452 -0.00000 -0.00000 0.00000 -0.00000 2.88452 R19 2.88375 -0.00000 -0.00000 0.00000 -0.00000 2.88375 R20 2.83490 -0.00000 -0.00000 0.00000 -0.00000 2.83490 R21 2.06058 -0.00000 -0.00000 0.00000 -0.00000 2.06058 R22 2.05696 -0.00000 -0.00000 -0.00000 -0.00000 2.05696 R23 2.05125 -0.00000 0.00000 -0.00000 -0.00000 2.05125 R24 2.62683 -0.00000 -0.00000 0.00000 -0.00000 2.62683 R25 2.63089 -0.00000 -0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 -0.00000 -0.00000 0.00000 -0.00000 2.05412 R27 2.05731 -0.00000 0.00000 -0.00000 -0.00000 2.05731 R28 2.05687 0.00000 0.00000 -0.00000 0.00000 2.05687 R29 2.60848 0.00000 0.00000 -0.00000 0.00000 2.60848 R30 2.62327 -0.00000 -0.00000 0.00000 -0.00000 2.62327 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58624 -0.00000 0.00000 -0.00000 -0.00000 2.58624 R33 2.77128 0.00000 -0.00000 0.00000 0.00000 2.77128 R34 2.61400 -0.00000 -0.00000 0.00000 -0.00000 2.61400 R35 2.03880 0.00000 -0.00000 0.00000 -0.00000 2.03880 R36 2.61176 0.00000 0.00000 -0.00000 0.00000 2.61176 R37 2.04013 0.00000 -0.00000 0.00000 0.00000 2.04013 R38 2.03545 0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 -0.00000 -0.00000 -0.00000 -0.00000 2.03388 R40 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R41 2.64322 0.00000 -0.00000 0.00000 0.00000 2.64322 R42 2.03536 0.00000 -0.00000 0.00000 0.00000 2.03536 R43 2.60995 -0.00000 0.00000 -0.00000 -0.00000 2.60995 R44 2.04208 0.00000 0.00000 -0.00000 -0.00000 2.04208 R45 2.61162 0.00000 0.00000 -0.00000 0.00000 2.61162 R46 2.04012 0.00000 -0.00000 -0.00000 -0.00000 2.04012 R47 2.64376 -0.00000 -0.00000 0.00000 -0.00000 2.64376 R48 2.04132 -0.00000 -0.00000 0.00000 -0.00000 2.04132 R49 2.64143 -0.00000 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000103 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-7.708265D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746893 -1.564119 2.599594 2 9 0 -3.557589 -0.955833 1.729728 3 9 0 -6.923194 -0.957234 -1.512990 4 8 0 -0.782843 0.323500 -1.210047 5 7 0 -2.190914 1.985912 0.815903 6 7 0 1.565314 -1.041171 0.233471 7 7 0 -1.983129 2.729353 -0.291883 8 7 0 -3.806846 3.454467 0.811475 9 7 0 8.667554 0.760177 -1.745544 10 6 0 -1.504058 -0.181381 -0.113203 11 6 0 -0.862951 -1.542761 0.272710 12 6 0 -1.381226 0.814030 1.059969 13 6 0 -2.968625 -0.393985 -0.487101 14 6 0 -0.774569 -2.470481 -0.935698 15 6 0 0.493558 -1.360717 0.886900 16 6 0 -3.929622 -0.773408 0.442837 17 6 0 -3.407217 -0.212882 -1.795948 18 6 0 2.658500 -0.932424 1.061713 19 6 0 -5.260531 -0.969407 0.133590 20 6 0 -4.733929 -0.399030 -2.159553 21 6 0 -3.286729 2.421426 1.449956 22 6 0 2.399190 -1.179544 2.382585 23 6 0 -5.637088 -0.774506 -1.183094 24 6 0 3.955961 -0.572925 0.480363 25 6 0 -2.977243 3.597041 -0.246663 26 6 0 5.120932 -0.527732 1.253876 27 6 0 4.037558 -0.266615 -0.881975 28 6 0 6.333088 -0.184539 0.687830 29 6 0 5.245007 0.077195 -1.459741 30 6 0 6.401477 0.120403 -0.675835 31 6 0 7.651569 0.473520 -1.265738 32 1 0 -1.516162 -1.984544 1.025795 33 1 0 -0.338957 1.115955 1.145664 34 1 0 -1.705553 0.376901 1.999111 35 1 0 -0.101740 -2.047449 -1.677252 36 1 0 -1.756310 -2.606957 -1.386021 37 1 0 -0.393771 -3.444119 -0.632805 38 1 0 -1.027190 1.259531 -1.300490 39 1 0 -2.679518 0.075316 -2.539573 40 1 0 -5.971720 -1.259415 0.891285 41 1 0 -5.066861 -0.257664 -3.176752 42 1 0 -3.654098 1.967696 2.355132 43 1 0 3.073911 -1.158342 3.220849 44 1 0 -3.099304 4.356422 -1.000658 45 1 0 5.085751 -0.766842 2.307123 46 1 0 3.138031 -0.301613 -1.477902 47 1 0 7.227683 -0.153284 1.292472 48 1 0 5.299105 0.312890 -2.512685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433424 0.000000 3 F 8.724213 4.673598 0.000000 4 O 4.518469 4.240069 6.279806 0.000000 5 N 4.941153 3.369976 6.039894 2.975022 0.000000 6 N 2.557699 5.337622 8.666714 3.075697 4.859189 7 N 5.852142 4.488478 6.283810 2.841099 1.350211 8 N 7.008575 4.511769 5.880295 4.799386 2.183554 9 N 9.328421 12.824832 15.686778 9.475624 11.223625 10 C 3.786557 2.865861 5.650521 1.406457 2.456047 11 C 2.829566 3.119048 6.344928 2.384935 3.809210 12 C 3.543293 2.884016 6.361675 2.398260 1.445155 13 C 4.970108 2.361542 4.124113 2.411448 2.822510 14 C 3.954064 4.140514 6.358363 2.807431 4.993354 15 C 1.743236 4.157654 7.805798 2.977074 4.290846 16 C 5.210242 1.351953 3.580576 3.719872 3.282702 17 C 6.197036 3.606242 3.605027 2.741956 3.624342 18 C 2.533447 6.251924 9.921622 4.310578 5.665150 19 C 6.521043 2.334063 2.340048 4.850428 4.315323 20 C 7.351620 4.101257 2.350004 4.127310 4.583472 21 C 5.785875 3.399634 5.780854 4.212642 1.338844 22 C 1.710285 5.996623 10.106026 5.029063 5.791689 23 C 7.462401 3.583536 1.340257 4.976951 4.846856 24 C 3.971363 7.626334 11.066941 5.110512 6.666657 25 C 6.971940 4.997158 6.157559 4.057040 2.084010 26 C 4.692257 8.702094 12.365314 6.453687 7.744245 27 C 4.963195 8.061158 11.000601 4.867456 6.837436 28 C 6.063303 9.975266 13.459928 7.382175 8.796924 29 C 6.277351 9.419425 12.212207 6.038045 8.007164 30 C 6.748360 10.301845 13.394364 7.207016 8.918217 31 C 8.171126 11.690213 14.646907 8.435930 10.173251 32 H 2.788372 2.391902 6.061088 3.296030 4.032849 33 H 3.236631 3.872083 7.397211 2.524756 2.072513 34 H 3.184750 2.297560 6.429506 3.339602 2.055353 35 H 4.386935 4.974137 6.909978 2.510693 5.181551 36 H 4.820649 3.959635 5.425348 3.092924 5.111927 37 H 3.909464 4.667212 7.042207 3.831388 5.900315 38 H 5.131376 4.526917 6.302545 0.971617 2.522103 39 H 6.390546 4.478974 4.486515 2.329508 3.892085 40 H 6.939088 2.573554 2.603296 5.817702 4.983204 41 H 8.298959 5.180626 2.589107 4.749577 5.407957 42 H 5.648203 2.991231 5.848467 4.863947 2.123785 43 H 2.442463 6.800092 11.063082 6.058320 6.586994 44 H 7.925141 5.990416 6.566548 4.655566 3.121599 45 H 4.421185 8.664665 12.603344 6.928183 7.921568 46 H 4.892590 7.453069 10.082625 3.979418 6.236343 47 H 6.760153 10.823926 14.448678 8.405858 9.670225 48 H 7.097971 9.901958 12.328715 6.219893 8.365339 6 7 8 9 10 6 N 0.000000 7 N 5.204258 0.000000 8 N 7.028866 2.251474 0.000000 9 N 7.589675 10.928304 13.015690 0.000000 10 C 3.206317 2.955302 4.401960 10.344697 0.000000 11 C 2.479839 4.452474 5.824867 10.010365 1.553481 12 C 3.578682 2.420383 3.594063 10.433205 1.543458 13 C 4.636236 3.280938 4.147227 11.760801 1.526420 14 C 2.980761 5.377118 6.881303 10.012327 2.539416 15 C 1.295276 4.924651 6.456405 8.845460 2.526165 16 C 5.505438 4.074063 4.245692 12.877489 2.557936 17 C 5.434212 3.598191 4.517500 12.114019 2.540598 18 C 1.375815 6.065110 7.817169 6.845021 4.389918 19 C 6.826952 4.960163 4.705676 14.160302 3.846164 20 C 6.769000 4.565290 4.953376 13.457893 3.829750 21 C 6.083727 2.197316 1.321118 12.485024 3.520793 22 C 2.309369 6.452672 7.902994 7.752184 4.739265 23 C 7.345227 5.140302 5.021185 14.397721 4.310267 24 C 2.448552 6.839167 8.751611 5.378748 5.506127 25 C 6.509867 1.320299 1.352119 12.078730 4.057654 26 C 3.734604 7.966534 9.785645 4.820140 6.773430 27 C 2.820664 6.750756 8.845840 4.820469 5.595335 28 C 4.865381 8.866232 10.773853 3.501932 7.877976 29 C 4.202125 7.787412 9.924738 3.501710 6.886937 30 C 5.056141 8.789520 10.841491 2.586251 7.931274 31 C 6.448598 9.943067 12.020654 1.159574 9.251093 32 H 3.318618 4.916824 5.905591 10.905131 2.132806 33 H 3.018533 2.715308 4.196019 9.465881 2.150648 34 H 3.978315 3.295412 3.911179 11.034976 2.194117 35 H 2.728099 5.317585 7.084677 9.208036 2.809796 36 H 4.013430 5.452045 6.765689 10.960100 2.750839 37 H 3.219100 6.383889 7.831060 10.050965 3.485424 38 H 3.790427 2.022742 4.123667 9.717792 1.926987 39 H 5.191812 3.546967 4.890711 11.395418 2.708296 40 H 7.568833 5.763594 5.187845 15.011328 4.704377 41 H 7.498616 5.172441 5.592273 13.846245 4.699438 42 H 6.387251 3.221637 2.148650 13.042114 3.915849 43 H 3.348734 7.281972 8.627161 7.722345 5.747013 44 H 7.239872 2.096559 2.144287 12.326669 4.891220 45 H 4.094969 8.303450 9.956640 5.620072 7.044595 46 H 2.439095 6.067922 8.220748 5.636900 4.840026 47 H 5.828572 9.780534 11.619297 3.483845 8.844208 48 H 4.828670 7.987627 10.190088 3.483535 7.230826 11 12 13 14 15 11 C 0.000000 12 C 2.538277 0.000000 13 C 2.516121 2.524393 0.000000 14 C 1.526016 3.890852 3.054008 0.000000 15 C 1.500162 2.876507 3.848267 2.482254 0.000000 16 C 3.166278 3.065148 1.390058 3.838590 4.484043 17 C 3.538532 3.649033 1.392207 3.573181 4.871472 18 C 3.660008 4.401078 5.861167 4.259253 2.213813 19 C 4.436980 4.368962 2.443194 4.849789 5.816368 20 C 4.712588 4.803899 2.431752 4.633062 6.126364 21 C 4.793264 2.523243 3.432188 5.994418 5.377007 22 C 3.901931 4.473834 6.137234 4.769724 2.429266 23 C 5.049947 5.066275 2.783863 5.155738 6.497179 24 C 4.919921 5.544831 6.994134 5.289978 3.574091 25 C 5.581894 3.464060 3.998271 6.491639 6.157174 26 C 6.148157 6.641987 8.275859 6.582207 4.716050 27 C 5.193923 5.856804 7.018458 5.293059 4.109247 28 C 7.334853 7.787571 9.377963 7.640691 5.960129 29 C 6.552312 7.127329 8.284431 6.557482 5.490955 30 C 7.512508 8.004036 9.386109 7.633862 6.288034 31 C 8.884214 9.333608 10.683977 8.931734 7.696453 32 H 1.090410 2.802033 2.632182 2.152568 2.108892 33 H 2.846997 1.088497 3.443979 4.169455 2.625633 34 H 2.715795 1.085477 2.893245 4.193736 3.015364 35 H 2.153254 4.161433 3.517021 1.086995 2.720451 36 H 2.163790 4.222168 2.678621 1.088683 3.432373 37 H 2.157602 4.687470 3.994298 1.088448 2.727162 38 H 3.217883 2.428081 2.676731 3.756312 3.736716 39 H 3.718470 3.897173 2.125198 3.561226 4.885828 40 H 5.153876 5.039868 3.415772 5.640473 6.466073 41 H 5.587764 5.716838 3.414000 5.323782 6.974829 42 H 4.944723 2.859080 3.758416 6.230462 5.516981 43 H 4.933375 5.329906 7.130595 5.814584 3.485183 44 H 6.436078 4.443705 4.779872 7.212158 7.011220 45 H 6.334662 6.773207 8.533445 6.910979 4.843342 46 H 4.540149 5.301805 6.187203 4.506264 3.702328 47 H 8.272178 8.666203 10.353238 8.623815 6.853527 48 H 7.012333 7.592221 8.541548 6.864661 6.119757 16 17 18 19 20 16 C 0.000000 17 C 2.366274 0.000000 18 C 6.619036 6.743655 0.000000 19 C 1.380350 2.780327 7.973320 0.000000 20 C 2.749455 1.388173 8.081403 2.420981 0.000000 21 C 3.410948 4.182103 6.837016 4.138413 4.803948 22 C 6.631849 7.218651 1.368581 7.985828 8.492444 23 C 2.357773 2.379777 8.595399 1.383271 1.382083 24 C 7.888221 7.715414 1.466497 9.231532 9.083699 25 C 4.525844 4.135296 7.347755 5.119614 4.765887 26 C 9.090141 9.062554 2.502853 10.451071 10.430069 27 C 8.092460 7.500860 2.474474 9.379751 8.865028 28 C 10.282509 10.052039 3.768516 11.633365 11.429455 29 C 9.408355 8.663611 3.750611 10.677097 10.014773 30 C 10.429857 9.878067 4.258802 11.740753 11.245821 31 C 11.772767 11.092746 5.685459 13.067611 12.448325 32 H 2.762513 3.831071 4.305351 3.980807 4.797324 33 H 4.117831 4.453437 3.631481 5.440120 5.703982 34 H 2.948166 4.200711 4.651667 4.234451 5.202655 35 H 4.557482 3.782315 4.045261 5.572652 4.940352 36 H 3.380814 2.936857 5.318459 4.155761 3.786754 37 H 4.559818 4.568878 4.300740 5.513339 5.517290 38 H 3.949195 2.842183 4.895812 4.994590 4.150750 39 H 3.343331 1.079621 6.517610 3.859906 2.142434 40 H 2.146503 3.859162 8.638094 1.078886 3.402940 41 H 3.828933 2.159408 8.837482 3.391526 1.079593 42 H 3.353570 4.695458 7.066294 4.017766 5.210547 43 H 7.544203 8.250283 2.210310 8.889870 9.512499 44 H 5.393353 4.648207 8.085640 5.858487 5.160363 45 H 9.206115 9.448416 2.733132 10.574063 10.794100 46 H 7.339179 6.553572 2.660361 8.577803 7.902018 47 H 11.206779 11.074429 4.640878 12.568395 12.452190 48 H 9.751131 8.751582 4.615184 10.961431 10.064457 21 22 23 24 25 21 C 0.000000 22 C 6.794590 0.000000 23 C 4.761420 8.801130 0.000000 24 C 7.897013 2.531792 9.738292 0.000000 25 C 2.087192 7.657332 5.202125 8.123208 0.000000 26 C 8.912056 3.017735 11.033346 1.399114 9.211178 27 C 8.143011 3.764975 9.692647 1.398731 8.033609 28 C 9.995637 4.397475 12.129861 2.417564 10.092367 29 C 9.314090 4.943838 10.918879 2.418326 9.025866 30 C 10.182093 5.202124 12.082435 2.792498 10.011572 31 C 11.437468 6.605329 13.347389 4.219174 11.125040 32 H 4.767325 4.221242 4.829639 5.677526 5.908299 33 H 3.238241 3.781103 6.088279 4.662753 3.880066 34 H 2.642304 4.406641 5.187401 5.938141 4.126742 35 H 6.316203 4.846667 5.701286 4.826434 6.494256 36 H 5.972401 5.788616 4.296452 6.344345 6.424827 37 H 6.863797 4.692708 5.909486 5.329453 7.510084 38 H 3.744391 5.590545 5.040065 5.600100 3.221368 39 H 4.667898 7.183006 3.362953 7.319140 4.212911 40 H 4.590194 8.503087 2.156423 9.959869 5.817816 41 H 5.634964 9.354036 2.137044 9.740903 5.273583 42 H 1.077114 6.822621 4.896015 8.239084 3.143603 43 H 7.510562 1.076283 9.768498 2.937854 8.441195 44 H 3.128074 8.504510 5.727132 8.733193 1.077064 45 H 8.999900 2.719123 11.276566 2.156636 9.517204 46 H 7.567353 4.027408 8.792796 2.139492 7.356088 47 H 10.826209 5.055285 13.115513 3.397026 10.980637 48 H 9.688395 5.882222 11.070256 3.398094 9.187951 26 27 28 29 30 26 C 0.000000 27 C 2.409095 0.000000 28 C 1.381126 2.782172 0.000000 29 C 2.782992 1.382010 2.421670 0.000000 30 C 2.404923 2.404244 1.399017 1.397783 0.000000 31 C 3.708784 3.708928 2.447011 2.446681 1.426677 32 H 6.798922 6.118388 8.060084 7.492801 8.367518 33 H 5.702965 5.017639 6.813008 6.248825 7.052832 34 H 6.926373 6.457406 8.164216 7.769413 8.540789 35 H 6.178783 4.575764 7.104298 5.757527 6.927788 36 H 7.654325 6.268984 8.695247 7.498570 8.630895 37 H 6.517425 5.458507 7.590755 6.699201 7.673530 38 H 6.893366 5.306217 7.759667 6.384648 7.541412 39 H 8.694880 6.927023 9.576571 7.997758 9.270384 40 H 11.122670 10.213508 12.353342 11.538146 12.548138 41 H 11.112809 9.389170 12.037407 10.459200 11.743947 42 H 9.189182 8.639014 10.351612 9.865156 10.663668 43 H 2.908083 4.307778 4.241074 5.305481 5.281290 44 H 9.823959 8.504196 10.603836 9.388827 10.407411 45 H 1.080621 3.394007 2.125332 3.863551 3.378813 46 H 3.383140 1.079584 3.861669 2.140834 3.386958 47 H 2.140117 3.862378 1.080218 3.399824 2.152151 48 H 3.863337 2.141622 3.399978 1.080356 2.150882 31 32 33 34 35 31 C 0.000000 32 H 9.764245 0.000000 33 H 8.371146 3.318625 0.000000 34 H 9.910818 2.561178 1.772613 0.000000 35 H 8.163236 3.051395 4.246440 4.686719 0.000000 36 H 9.900100 2.502384 4.719999 4.512771 1.770725 37 H 8.970841 2.478119 4.894918 4.821612 1.768287 38 H 8.714348 4.021780 2.545181 3.482324 3.454637 39 H 10.416937 4.278816 4.487998 4.651797 3.448865 40 H 13.901432 4.516183 6.118424 4.701594 6.455622 41 H 12.881966 5.766366 6.551578 6.204081 5.486734 42 H 11.965005 4.685947 3.630210 2.540512 6.708260 43 H 6.614180 5.154575 4.596356 5.166517 5.904800 44 H 11.433655 6.842565 4.767267 5.174722 7.103008 45 H 4.570258 6.834461 5.858444 6.893826 6.665228 46 H 4.584524 5.546375 4.580617 6.000860 3.685621 47 H 2.667771 8.937531 7.673759 8.976812 8.131885 48 H 2.667351 8.015417 6.768765 8.332205 5.953005 36 37 38 39 40 36 H 0.000000 37 H 1.767678 0.000000 38 H 3.935563 4.792842 0.000000 39 H 3.062284 4.609428 2.380731 0.000000 40 H 4.977115 6.181367 5.966351 4.938713 0.000000 41 H 4.436850 6.201848 4.705442 2.493247 4.286163 42 H 6.206872 6.988936 4.556941 5.337512 4.234202 43 H 6.830283 5.665708 6.565641 8.234459 9.341335 44 H 7.102167 8.264602 3.738220 4.568626 6.585426 45 H 7.989939 6.770240 7.381673 9.192339 11.158624 46 H 5.410881 4.802412 4.451709 5.925631 9.461396 47 H 9.690561 8.521904 8.767122 10.624945 13.251745 48 H 7.718404 7.075161 6.510572 7.982205 11.878159 41 42 43 44 45 41 H 0.000000 42 H 6.127794 0.000000 43 H 10.392915 7.469115 0.000000 44 H 5.467765 4.156336 9.292057 0.000000 45 H 11.550224 9.157781 2.244028 10.207075 0.000000 46 H 8.379038 8.122495 4.776647 7.799321 4.282110 47 H 13.082074 11.137368 4.688560 11.499677 2.448233 48 H 10.402873 10.324430 6.323719 9.442969 4.943874 46 47 48 46 H 0.000000 47 H 4.941885 0.000000 48 H 2.473586 4.291381 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900905 0.0620264 0.0603177 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3731475543 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3333316677 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125083.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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2744. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2439 873. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 464. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3100 590. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55927188 A.U. after 4 cycles NFock= 4 Conv=0.21D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000590 -0.000003271 -0.000001996 2 9 0.000000389 -0.000003319 -0.000000871 3 9 0.000000117 0.000000026 -0.000000525 4 8 -0.000000209 0.000001372 0.000000617 5 7 -0.000000495 -0.000001790 0.000003027 6 7 0.000000311 0.000000151 -0.000001325 7 7 -0.000000817 -0.000000137 0.000003829 8 7 -0.000000836 -0.000002213 0.000005020 9 7 -0.000000390 0.000004818 0.000000366 10 6 0.000000043 -0.000000271 -0.000000015 11 6 0.000000458 -0.000000645 -0.000001815 12 6 -0.000000149 -0.000001847 0.000001334 13 6 0.000000041 -0.000000205 -0.000000101 14 6 0.000000596 0.000001017 -0.000003093 15 6 0.000000508 -0.000001037 -0.000001748 16 6 0.000000216 -0.000001746 -0.000000444 17 6 -0.000000151 0.000001409 0.000000095 18 6 0.000000276 -0.000000678 -0.000001456 19 6 0.000000286 -0.000001682 -0.000000681 20 6 -0.000000109 0.000001511 0.000000013 21 6 -0.000000705 -0.000002756 0.000003637 22 6 0.000000547 -0.000002468 -0.000001670 23 6 0.000000078 -0.000000043 -0.000000423 24 6 0.000000176 0.000000485 -0.000000978 25 6 -0.000001189 -0.000000508 0.000005276 26 6 0.000000237 -0.000000222 -0.000001021 27 6 -0.000000017 0.000002338 -0.000000594 28 6 0.000000088 0.000000878 -0.000000674 29 6 -0.000000201 0.000003448 -0.000000221 30 6 -0.000000127 0.000002736 -0.000000294 31 6 -0.000000297 0.000003853 0.000000096 32 1 0.000000621 -0.000001808 -0.000002377 33 1 -0.000000226 -0.000001623 0.000001647 34 1 0.000000029 -0.000003165 0.000000807 35 1 0.000000413 0.000002202 -0.000002587 36 1 0.000000583 0.000001336 -0.000003187 37 1 0.000000900 0.000000727 -0.000004416 38 1 -0.000000520 0.000001424 0.000001909 39 1 -0.000000261 0.000002608 0.000000465 40 1 0.000000409 -0.000002901 -0.000001012 41 1 -0.000000232 0.000002768 0.000000245 42 1 -0.000000371 -0.000004202 0.000003082 43 1 0.000000608 -0.000003420 -0.000001662 44 1 -0.000001349 0.000000403 0.000006228 45 1 0.000000399 -0.000001629 -0.000001347 46 1 -0.000000063 0.000002871 -0.000000535 47 1 0.000000136 0.000000334 -0.000000715 48 1 -0.000000343 0.000004872 0.000000087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006228 RMS 0.000001820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000099 RMS 0.000000024 Search for a local minimum. Step number 94 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 94 DE= 1.59D-11 DEPred=-7.71D-12 R=-2.06D+00 Trust test=-2.06D+00 RLast= 4.41D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00091 0.00239 0.00306 0.00371 0.00639 Eigenvalues --- 0.00827 0.00991 0.01239 0.01462 0.01611 Eigenvalues --- 0.01773 0.01875 0.01959 0.02122 0.02127 Eigenvalues --- 0.02181 0.02186 0.02200 0.02231 0.02235 Eigenvalues --- 0.02243 0.02246 0.02256 0.02283 0.02287 Eigenvalues --- 0.02307 0.02316 0.02321 0.02335 0.02505 Eigenvalues --- 0.02543 0.02605 0.03271 0.03354 0.03997 Eigenvalues --- 0.04854 0.05001 0.05230 0.05414 0.05666 Eigenvalues --- 0.05697 0.05750 0.06035 0.06525 0.06651 Eigenvalues --- 0.07676 0.08266 0.08629 0.09416 0.12568 Eigenvalues --- 0.14385 0.15415 0.15584 0.15988 0.15990 Eigenvalues --- 0.16001 0.16002 0.16005 0.16006 0.16018 Eigenvalues --- 0.16038 0.16064 0.16101 0.16571 0.17315 Eigenvalues --- 0.18040 0.20044 0.20387 0.21841 0.22205 Eigenvalues --- 0.22431 0.22871 0.23138 0.23884 0.24094 Eigenvalues --- 0.24360 0.24750 0.24778 0.24973 0.25082 Eigenvalues --- 0.25288 0.25879 0.26781 0.26925 0.27814 Eigenvalues --- 0.28830 0.29490 0.29875 0.30681 0.31944 Eigenvalues --- 0.33296 0.33879 0.34382 0.34718 0.34965 Eigenvalues --- 0.35026 0.35083 0.35437 0.35548 0.35880 Eigenvalues --- 0.35939 0.35957 0.35992 0.36035 0.36069 Eigenvalues --- 0.36153 0.36337 0.36505 0.36523 0.36991 Eigenvalues --- 0.37731 0.41789 0.42378 0.42886 0.43085 Eigenvalues --- 0.43562 0.44879 0.45423 0.46486 0.46754 Eigenvalues --- 0.47113 0.47425 0.47999 0.48260 0.48381 Eigenvalues --- 0.48650 0.49904 0.50330 0.51957 0.52673 Eigenvalues --- 0.53626 0.53953 0.56145 0.57487 0.61576 Eigenvalues --- 0.65462 0.66396 1.28711 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-1.15172316D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50422 0.49578 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000707 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29424 0.00000 -0.00000 0.00000 -0.00000 3.29424 R2 3.23197 0.00000 0.00000 -0.00000 0.00000 3.23197 R3 2.55482 -0.00000 -0.00000 0.00000 -0.00000 2.55482 R4 2.53272 -0.00000 -0.00000 0.00000 0.00000 2.53272 R5 2.65782 0.00000 0.00000 -0.00000 0.00000 2.65782 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55153 0.00000 0.00000 -0.00000 0.00000 2.55153 R8 2.73095 0.00000 0.00000 0.00000 0.00000 2.73095 R9 2.53005 0.00000 0.00000 0.00000 0.00000 2.53005 R10 2.44772 -0.00000 -0.00000 0.00000 0.00000 2.44772 R11 2.59991 -0.00000 -0.00000 0.00000 -0.00000 2.59991 R12 2.49500 0.00000 0.00000 -0.00000 -0.00000 2.49500 R13 2.49655 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-0.00000 3.13969 D98 -0.00092 -0.00000 -0.00000 0.00000 -0.00000 -0.00092 D99 -0.00202 -0.00000 -0.00000 0.00000 -0.00000 -0.00202 D100 3.14057 -0.00000 -0.00000 0.00000 -0.00000 3.14057 D101 -3.13963 0.00000 0.00000 0.00000 0.00000 -3.13963 D102 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D103 0.00226 -0.00000 0.00000 -0.00000 0.00000 0.00226 D104 -3.13401 0.00000 0.00000 0.00000 0.00000 -3.13401 D105 3.14047 -0.00000 -0.00000 -0.00000 -0.00000 3.14047 D106 0.00048 -0.00000 -0.00000 0.00000 -0.00000 0.00048 D107 -0.00142 -0.00000 -0.00000 -0.00000 -0.00000 -0.00142 D108 -3.14141 0.00000 -0.00000 0.00000 -0.00000 -3.14141 D109 -0.00169 0.00000 -0.00000 0.00000 -0.00000 -0.00169 D110 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D111 3.13466 0.00000 -0.00000 -0.00000 -0.00000 3.13466 D112 -0.00406 -0.00000 -0.00000 -0.00000 -0.00000 -0.00406 D113 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D114 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14099 D115 3.13998 -0.00000 -0.00000 -0.00000 -0.00000 3.13998 D116 -0.00103 -0.00000 0.00000 -0.00000 0.00000 -0.00103 D117 0.00024 -0.00000 -0.00000 -0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 -0.00000 0.00000 -0.00000 -3.13993 D119 3.13898 -0.00000 -0.00000 -0.00000 -0.00000 3.13898 D120 -0.00120 -0.00000 -0.00000 0.00000 -0.00000 -0.00120 D121 0.00059 -0.00000 0.00000 -0.00000 0.00000 0.00059 D122 3.14076 0.00000 0.00000 -0.00000 0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00142 -0.00000 -0.00000 -0.00000 -0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000047 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-3.253875D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746894 -1.564119 2.599596 2 9 0 -3.557590 -0.955830 1.729729 3 9 0 -6.923193 -0.957234 -1.512990 4 8 0 -0.782842 0.323497 -1.210047 5 7 0 -2.190913 1.985913 0.815901 6 7 0 1.565314 -1.041172 0.233473 7 7 0 -1.983127 2.729353 -0.291886 8 7 0 -3.806845 3.454468 0.811469 9 7 0 8.667551 0.760182 -1.745545 10 6 0 -1.504057 -0.181381 -0.113202 11 6 0 -0.862952 -1.542762 0.272712 12 6 0 -1.381225 0.814030 1.059968 13 6 0 -2.968625 -0.393985 -0.487101 14 6 0 -0.774569 -2.470484 -0.935694 15 6 0 0.493558 -1.360718 0.886902 16 6 0 -3.929622 -0.773407 0.442838 17 6 0 -3.407216 -0.212884 -1.795948 18 6 0 2.658500 -0.932424 1.061715 19 6 0 -5.260531 -0.969406 0.133591 20 6 0 -4.733927 -0.399032 -2.159553 21 6 0 -3.286729 2.421427 1.449952 22 6 0 2.399190 -1.179544 2.382587 23 6 0 -5.637088 -0.774506 -1.183094 24 6 0 3.955961 -0.572925 0.480364 25 6 0 -2.977240 3.597041 -0.246668 26 6 0 5.120935 -0.527744 1.253873 27 6 0 4.037554 -0.266602 -0.881971 28 6 0 6.333089 -0.184551 0.687826 29 6 0 5.245003 0.077210 -1.459738 30 6 0 6.401475 0.120406 -0.675835 31 6 0 7.651566 0.473524 -1.265739 32 1 0 -1.516163 -1.984543 1.025798 33 1 0 -0.338957 1.115955 1.145664 34 1 0 -1.705554 0.376903 1.999111 35 1 0 -0.101740 -2.047452 -1.677249 36 1 0 -1.756310 -2.606959 -1.386017 37 1 0 -0.393772 -3.444120 -0.632799 38 1 0 -1.027188 1.259528 -1.300491 39 1 0 -2.679516 0.075312 -2.539573 40 1 0 -5.971721 -1.259412 0.891285 41 1 0 -5.066859 -0.257668 -3.176752 42 1 0 -3.654098 1.967698 2.355127 43 1 0 3.073912 -1.158341 3.220850 44 1 0 -3.099301 4.356420 -1.000664 45 1 0 5.085756 -0.766866 2.307118 46 1 0 3.138025 -0.301590 -1.477896 47 1 0 7.227687 -0.153305 1.292466 48 1 0 5.299098 0.312915 -2.512680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433426 0.000000 3 F 8.724214 4.673598 0.000000 4 O 4.518469 4.240069 6.279806 0.000000 5 N 4.941154 3.369976 6.039895 2.975022 0.000000 6 N 2.557699 5.337622 8.666714 3.075696 4.859188 7 N 5.852143 4.488478 6.283811 2.841099 1.350211 8 N 7.008577 4.511769 5.880294 4.799385 2.183554 9 N 9.328421 12.824831 15.686775 9.475620 11.223621 10 C 3.786558 2.865861 5.650521 1.406457 2.456047 11 C 2.829566 3.119048 6.344928 2.384935 3.809210 12 C 3.543295 2.884016 6.361675 2.398260 1.445155 13 C 4.970109 2.361542 4.124113 2.411448 2.822510 14 C 3.954064 4.140514 6.358362 2.807431 4.993354 15 C 1.743236 4.157654 7.805798 2.977074 4.290846 16 C 5.210243 1.351953 3.580576 3.719872 3.282702 17 C 6.197037 3.606242 3.605027 2.741956 3.624342 18 C 2.533447 6.251925 9.921621 4.310577 5.665150 19 C 6.521044 2.334063 2.340048 4.850428 4.315323 20 C 7.351621 4.101257 2.350004 4.127310 4.583472 21 C 5.785877 3.399634 5.780853 4.212642 1.338844 22 C 1.710285 5.996624 10.106027 5.029063 5.791690 23 C 7.462402 3.583536 1.340257 4.976951 4.846856 24 C 3.971363 7.626334 11.066940 5.110510 6.666656 25 C 6.971941 4.997158 6.157560 4.057039 2.084010 26 C 4.692257 8.702097 12.365315 6.453688 7.744250 27 C 4.963195 8.061155 11.000597 4.867450 6.837426 28 C 6.063304 9.975268 13.459928 7.382175 8.796928 29 C 6.277351 9.419422 12.212203 6.038039 8.007154 30 C 6.748360 10.301844 13.394362 7.207013 8.918214 31 C 8.171126 11.690212 14.646905 8.435926 10.173247 32 H 2.788372 2.391902 6.061088 3.296030 4.032849 33 H 3.236632 3.872083 7.397211 2.524756 2.072514 34 H 3.184752 2.297560 6.429506 3.339602 2.055353 35 H 4.386934 4.974137 6.909977 2.510693 5.181551 36 H 4.820649 3.959635 5.425347 3.092925 5.111927 37 H 3.909464 4.667212 7.042207 3.831388 5.900315 38 H 5.131377 4.526917 6.302545 0.971617 2.522103 39 H 6.390546 4.478974 4.486515 2.329508 3.892086 40 H 6.939089 2.573554 2.603296 5.817702 4.983204 41 H 8.298960 5.180626 2.589107 4.749577 5.407957 42 H 5.648206 2.991229 5.848465 4.863946 2.123785 43 H 2.442463 6.800094 11.063083 6.058320 6.586995 44 H 7.925142 5.990416 6.566548 4.655566 3.121599 45 H 4.421185 8.664670 12.603346 6.928187 7.921580 46 H 4.892589 7.453063 10.082620 3.979407 6.236326 47 H 6.760153 10.823929 14.448678 8.405860 9.670233 48 H 7.097970 9.901953 12.328709 6.219884 8.365324 6 7 8 9 10 6 N 0.000000 7 N 5.204257 0.000000 8 N 7.028865 2.251474 0.000000 9 N 7.589675 10.928298 13.015685 0.000000 10 C 3.206316 2.955302 4.401960 10.344694 0.000000 11 C 2.479839 4.452474 5.824867 10.010364 1.553481 12 C 3.578682 2.420383 3.594063 10.433202 1.543458 13 C 4.636235 3.280939 4.147227 11.760798 1.526420 14 C 2.980761 5.377118 6.881303 10.012327 2.539416 15 C 1.295276 4.924651 6.456405 8.845460 2.526165 16 C 5.505438 4.074063 4.245691 12.877487 2.557936 17 C 5.434211 3.598192 4.517499 12.114016 2.540597 18 C 1.375815 6.065109 7.817169 6.845021 4.389918 19 C 6.826952 4.960164 4.705676 14.160299 3.846164 20 C 6.768999 4.565291 4.953375 13.457890 3.829750 21 C 6.083726 2.197316 1.321118 12.485020 3.520792 22 C 2.309369 6.452672 7.902996 7.752184 4.739265 23 C 7.345227 5.140303 5.021185 14.397718 4.310267 24 C 2.448552 6.839165 8.751610 5.378748 5.506127 25 C 6.509866 1.320299 1.352119 12.078723 4.057654 26 C 3.734604 7.966539 9.785652 4.820140 6.773432 27 C 2.820664 6.750744 8.845829 4.820468 5.595331 28 C 4.865380 8.866235 10.773858 3.501932 7.877977 29 C 4.202125 7.787400 9.924727 3.501710 6.886932 30 C 5.056141 8.789515 10.841487 2.586251 7.931272 31 C 6.448598 9.943061 12.020649 1.159574 9.251091 32 H 3.318618 4.916825 5.905591 10.905131 2.132806 33 H 3.018532 2.715308 4.196019 9.465878 2.150648 34 H 3.978315 3.295412 3.911180 11.034974 2.194117 35 H 2.728099 5.317585 7.084677 9.208036 2.809796 36 H 4.013430 5.452045 6.765688 10.960100 2.750839 37 H 3.219100 6.383889 7.831060 10.050967 3.485424 38 H 3.790426 2.022742 4.123667 9.717787 1.926987 39 H 5.191811 3.546968 4.890710 11.395414 2.708296 40 H 7.568833 5.763595 5.187844 15.011326 4.704377 41 H 7.498615 5.172442 5.592272 13.846241 4.699438 42 H 6.387251 3.221637 2.148650 13.042111 3.915849 43 H 3.348734 7.281972 8.627163 7.722344 5.747013 44 H 7.239871 2.096559 2.144287 12.326662 4.891220 45 H 4.094968 8.303461 9.956655 5.620072 7.044599 46 H 2.439096 6.067902 8.220729 5.636900 4.840018 47 H 5.828572 9.780541 11.619307 3.483845 8.844210 48 H 4.828670 7.987609 10.190070 3.483535 7.230819 11 12 13 14 15 11 C 0.000000 12 C 2.538277 0.000000 13 C 2.516121 2.524393 0.000000 14 C 1.526016 3.890852 3.054007 0.000000 15 C 1.500162 2.876507 3.848267 2.482254 0.000000 16 C 3.166278 3.065148 1.390058 3.838590 4.484043 17 C 3.538532 3.649033 1.392207 3.573180 4.871472 18 C 3.660008 4.401078 5.861167 4.259253 2.213813 19 C 4.436980 4.368962 2.443194 4.849789 5.816368 20 C 4.712588 4.803900 2.431752 4.633061 6.126363 21 C 4.793264 2.523243 3.432187 5.994418 5.377007 22 C 3.901931 4.473835 6.137234 4.769723 2.429266 23 C 5.049947 5.066275 2.783863 5.155737 6.497179 24 C 4.919921 5.544831 6.994133 5.289978 3.574091 25 C 5.581894 3.464060 3.998271 6.491638 6.157174 26 C 6.148157 6.641991 8.275860 6.582204 4.716050 27 C 5.193923 5.856796 7.018454 5.293063 4.109247 28 C 7.334852 7.787574 9.377964 7.640688 5.960128 29 C 6.552312 7.127322 8.284427 6.557485 5.490955 30 C 7.512507 8.004034 9.386106 7.633862 6.288033 31 C 8.884214 9.333605 10.683974 8.931734 7.696453 32 H 1.090410 2.802033 2.632182 2.152568 2.108892 33 H 2.846997 1.088497 3.443979 4.169455 2.625633 34 H 2.715795 1.085477 2.893245 4.193736 3.015365 35 H 2.153254 4.161433 3.517021 1.086995 2.720451 36 H 2.163790 4.222168 2.678621 1.088683 3.432373 37 H 2.157602 4.687470 3.994298 1.088448 2.727162 38 H 3.217883 2.428081 2.676731 3.756312 3.736716 39 H 3.718470 3.897173 2.125198 3.561226 4.885827 40 H 5.153877 5.039868 3.415772 5.640472 6.466074 41 H 5.587764 5.716838 3.414000 5.323781 6.974829 42 H 4.944722 2.859080 3.758415 6.230461 5.516982 43 H 4.933375 5.329907 7.130595 5.814584 3.485183 44 H 6.436078 4.443705 4.779872 7.212158 7.011220 45 H 6.334662 6.773216 8.533449 6.910973 4.843341 46 H 4.540149 5.301792 6.187196 4.506271 3.702328 47 H 8.272178 8.666209 10.353239 8.623811 6.853527 48 H 7.012332 7.592210 8.541541 6.864665 6.119757 16 17 18 19 20 16 C 0.000000 17 C 2.366274 0.000000 18 C 6.619037 6.743655 0.000000 19 C 1.380350 2.780327 7.973320 0.000000 20 C 2.749455 1.388173 8.081402 2.420981 0.000000 21 C 3.410947 4.182102 6.837016 4.138412 4.803947 22 C 6.631850 7.218651 1.368581 7.985829 8.492444 23 C 2.357773 2.379777 8.595399 1.383271 1.382083 24 C 7.888220 7.715413 1.466497 9.231531 9.083698 25 C 4.525844 4.135296 7.347754 5.119614 4.765887 26 C 9.090143 9.062554 2.502853 10.451073 10.430070 27 C 8.092457 7.500855 2.474474 9.379748 8.865023 28 C 10.282510 10.052038 3.768516 11.633366 11.429455 29 C 9.408351 8.663606 3.750610 10.677094 10.014769 30 C 10.429856 9.878064 4.258802 11.740751 11.245818 31 C 11.772765 11.092742 5.685459 13.067609 12.448321 32 H 2.762513 3.831071 4.305351 3.980808 4.797324 33 H 4.117831 4.453437 3.631481 5.440120 5.703982 34 H 2.948166 4.200711 4.651668 4.234451 5.202655 35 H 4.557481 3.782314 4.045260 5.572651 4.940351 36 H 3.380814 2.936857 5.318459 4.155761 3.786754 37 H 4.559817 4.568878 4.300740 5.513338 5.517290 38 H 3.949195 2.842183 4.895811 4.994590 4.150750 39 H 3.343331 1.079621 6.517609 3.859906 2.142434 40 H 2.146503 3.859162 8.638095 1.078886 3.402940 41 H 3.828933 2.159408 8.837481 3.391526 1.079593 42 H 3.353569 4.695457 7.066295 4.017764 5.210546 43 H 7.544204 8.250283 2.210310 8.889871 9.512500 44 H 5.393354 4.648207 8.085639 5.858487 5.160364 45 H 9.206118 9.448418 2.733132 10.574067 10.794102 46 H 7.339173 6.553564 2.660361 8.577798 7.902012 47 H 11.206781 11.074430 4.640878 12.568397 12.452190 48 H 9.751126 8.751575 4.615184 10.961426 10.064451 21 22 23 24 25 21 C 0.000000 22 C 6.794591 0.000000 23 C 4.761419 8.801130 0.000000 24 C 7.897012 2.531792 9.738291 0.000000 25 C 2.087192 7.657333 5.202125 8.123206 0.000000 26 C 8.912063 3.017736 11.033347 1.399114 9.211185 27 C 8.143002 3.764975 9.692643 1.398731 8.033597 28 C 9.995642 4.397475 12.129861 2.417564 10.092371 29 C 9.314080 4.943838 10.918875 2.418326 9.025853 30 C 10.182090 5.202124 12.082432 2.792498 10.011567 31 C 11.437465 6.605329 13.347386 4.219174 11.125035 32 H 4.767325 4.221242 4.829639 5.677526 5.908299 33 H 3.238241 3.781104 6.088279 4.662753 3.880066 34 H 2.642304 4.406643 5.187401 5.938141 4.126742 35 H 6.316203 4.846667 5.701285 4.826433 6.494256 36 H 5.972401 5.788616 4.296451 6.344345 6.424827 37 H 6.863796 4.692707 5.909485 5.329454 7.510084 38 H 3.744391 5.590546 5.040065 5.600099 3.221368 39 H 4.667898 7.183006 3.362953 7.319139 4.212911 40 H 4.590193 8.503088 2.156423 9.959869 5.817816 41 H 5.634963 9.354036 2.137044 9.740902 5.273583 42 H 1.077114 6.822623 4.896013 8.239084 3.143603 43 H 7.510564 1.076283 9.768499 2.937854 8.441196 44 H 3.128074 8.504510 5.727133 8.733191 1.077064 45 H 8.999913 2.719123 11.276569 2.156636 9.517217 46 H 7.567336 4.027407 8.792790 2.139492 7.356067 47 H 10.826218 5.055286 13.115514 3.397025 10.980646 48 H 9.688379 5.882222 11.070250 3.398094 9.187931 26 27 28 29 30 26 C 0.000000 27 C 2.409095 0.000000 28 C 1.381126 2.782172 0.000000 29 C 2.782992 1.382010 2.421670 0.000000 30 C 2.404923 2.404244 1.399017 1.397783 0.000000 31 C 3.708784 3.708928 2.447011 2.446681 1.426677 32 H 6.798922 6.118388 8.060084 7.492801 8.367518 33 H 5.702971 5.017630 6.813012 6.248817 7.052829 34 H 6.926378 6.457400 8.164220 7.769407 8.540787 35 H 6.178779 4.575767 7.104295 5.757530 6.927788 36 H 7.654322 6.268987 8.695244 7.498572 8.630895 37 H 6.517421 5.458513 7.590752 6.699207 7.673532 38 H 6.893369 5.306208 7.759668 6.384639 7.541408 39 H 8.694880 6.927018 9.576570 7.997752 9.270380 40 H 11.122671 10.213505 12.353343 11.538143 12.548137 41 H 11.112809 9.389166 12.037406 10.459195 11.743944 42 H 9.189189 8.639006 10.351618 9.865148 10.663667 43 H 2.908084 4.307777 4.241074 5.305480 5.281290 44 H 9.823965 8.504183 10.603840 9.388812 10.407405 45 H 1.080621 3.394007 2.125333 3.863551 3.378813 46 H 3.383140 1.079584 3.861669 2.140834 3.386958 47 H 2.140117 3.862378 1.080218 3.399824 2.152151 48 H 3.863337 2.141622 3.399978 1.080356 2.150882 31 32 33 34 35 31 C 0.000000 32 H 9.764245 0.000000 33 H 8.371143 3.318625 0.000000 34 H 9.910816 2.561178 1.772613 0.000000 35 H 8.163235 3.051395 4.246440 4.686719 0.000000 36 H 9.900100 2.502384 4.719999 4.512771 1.770725 37 H 8.970843 2.478119 4.894918 4.821612 1.768287 38 H 8.714344 4.021780 2.545181 3.482324 3.454637 39 H 10.416933 4.278816 4.487998 4.651797 3.448864 40 H 13.901430 4.516183 6.118424 4.701594 6.455622 41 H 12.881962 5.766366 6.551578 6.204081 5.486733 42 H 11.965002 4.685947 3.630211 2.540512 6.708259 43 H 6.614180 5.154576 4.596357 5.166518 5.904799 44 H 11.433648 6.842565 4.767267 5.174722 7.103008 45 H 4.570258 6.834460 5.858455 6.893835 6.665222 46 H 4.584524 5.546376 4.580601 6.000849 3.685628 47 H 2.667771 8.937531 7.673766 8.976818 8.131881 48 H 2.667351 8.015418 6.768753 8.332197 5.953010 36 37 38 39 40 36 H 0.000000 37 H 1.767678 0.000000 38 H 3.935564 4.792842 0.000000 39 H 3.062284 4.609427 2.380731 0.000000 40 H 4.977115 6.181367 5.966351 4.938713 0.000000 41 H 4.436849 6.201847 4.705442 2.493247 4.286163 42 H 6.206871 6.988935 4.556940 5.337511 4.234200 43 H 6.830283 5.665707 6.565641 8.234459 9.341336 44 H 7.102167 8.264602 3.738220 4.568626 6.585426 45 H 7.989935 6.770231 7.381680 9.192341 11.158628 46 H 5.410886 4.802424 4.451693 5.925623 9.461391 47 H 9.690557 8.521899 8.767126 10.624945 13.251747 48 H 7.718408 7.075171 6.510559 7.982197 11.878154 41 42 43 44 45 41 H 0.000000 42 H 6.127793 0.000000 43 H 10.392915 7.469118 0.000000 44 H 5.467765 4.156336 9.292058 0.000000 45 H 11.550225 9.157794 2.244030 10.207088 0.000000 46 H 8.379031 8.122480 4.776646 7.799299 4.282110 47 H 13.082074 11.137377 4.688561 11.499685 2.448234 48 H 10.402866 10.324417 6.323718 9.442947 4.943874 46 47 48 46 H 0.000000 47 H 4.941885 0.000000 48 H 2.473586 4.291381 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900903 0.0620264 0.0603177 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3732405978 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3334247099 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125083.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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 183. Iteration 1 A*A^-1 deviation from orthogonality is 3.29D-15 for 3305 2785. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1845. Iteration 1 A^-1*A deviation from orthogonality is 1.68D-15 for 1457 486. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55927188 A.U. after 2 cycles NFock= 2 Conv=0.90D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000527 -0.000003295 -0.000001969 2 9 0.000000384 -0.000003320 -0.000000896 3 9 0.000000135 0.000000027 -0.000000520 4 8 -0.000000196 0.000001357 0.000000617 5 7 -0.000000465 -0.000001906 0.000003135 6 7 0.000000287 0.000000102 -0.000001230 7 7 -0.000000757 -0.000000073 0.000003684 8 7 -0.000000685 -0.000002287 0.000004933 9 7 -0.000000311 0.000004829 0.000000329 10 6 0.000000081 -0.000000296 -0.000000037 11 6 0.000000465 -0.000000633 -0.000001778 12 6 -0.000000111 -0.000001897 0.000001327 13 6 0.000000047 -0.000000187 -0.000000071 14 6 0.000000605 0.000001009 -0.000003089 15 6 0.000000601 -0.000000983 -0.000001842 16 6 0.000000186 -0.000001762 -0.000000376 17 6 -0.000000173 0.000001419 0.000000043 18 6 0.000000201 -0.000000637 -0.000001591 19 6 0.000000291 -0.000001681 -0.000000702 20 6 -0.000000125 0.000001510 0.000000019 21 6 -0.000000841 -0.000002612 0.000003627 22 6 0.000000589 -0.000002479 -0.000001645 23 6 0.000000066 -0.000000045 -0.000000420 24 6 0.000000140 0.000000486 -0.000000984 25 6 -0.000001364 -0.000000454 0.000005414 26 6 0.000000284 -0.000000192 -0.000001013 27 6 0.000000017 0.000002333 -0.000000631 28 6 0.000000118 0.000000948 -0.000000837 29 6 -0.000000062 0.000003422 -0.000000123 30 6 -0.000000021 0.000002762 -0.000000361 31 6 -0.000000628 0.000003771 0.000000254 32 1 0.000000613 -0.000001803 -0.000002376 33 1 -0.000000222 -0.000001610 0.000001643 34 1 0.000000018 -0.000003168 0.000000808 35 1 0.000000412 0.000002204 -0.000002586 36 1 0.000000579 0.000001334 -0.000003190 37 1 0.000000898 0.000000731 -0.000004420 38 1 -0.000000528 0.000001442 0.000001915 39 1 -0.000000252 0.000002613 0.000000466 40 1 0.000000414 -0.000002903 -0.000001015 41 1 -0.000000232 0.000002771 0.000000247 42 1 -0.000000355 -0.000004220 0.000003082 43 1 0.000000631 -0.000003417 -0.000001626 44 1 -0.000001323 0.000000375 0.000006234 45 1 0.000000386 -0.000001612 -0.000001315 46 1 -0.000000068 0.000002841 -0.000000534 47 1 0.000000100 0.000000353 -0.000000705 48 1 -0.000000359 0.000004833 0.000000104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006234 RMS 0.000001821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000302 RMS 0.000000050 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= -2.46D-11 DEPred=-3.25D-12 R= 7.55D+00 Trust test= 7.55D+00 RLast= 2.32D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00086 0.00212 0.00327 0.00388 0.00629 Eigenvalues --- 0.00832 0.00994 0.01275 0.01460 0.01611 Eigenvalues --- 0.01771 0.01875 0.01957 0.02122 0.02127 Eigenvalues --- 0.02181 0.02189 0.02204 0.02230 0.02236 Eigenvalues --- 0.02243 0.02246 0.02256 0.02283 0.02286 Eigenvalues --- 0.02307 0.02316 0.02321 0.02335 0.02510 Eigenvalues --- 0.02546 0.02614 0.03269 0.03359 0.04037 Eigenvalues --- 0.04882 0.05023 0.05232 0.05408 0.05671 Eigenvalues --- 0.05699 0.05750 0.06031 0.06536 0.06654 Eigenvalues --- 0.07664 0.08242 0.08555 0.09438 0.12522 Eigenvalues --- 0.14650 0.15414 0.15580 0.15989 0.15996 Eigenvalues --- 0.16000 0.16003 0.16006 0.16011 0.16019 Eigenvalues --- 0.16036 0.16065 0.16103 0.16555 0.17305 Eigenvalues --- 0.18155 0.20009 0.20618 0.21879 0.22198 Eigenvalues --- 0.22628 0.22877 0.23125 0.23970 0.24106 Eigenvalues --- 0.24371 0.24761 0.24780 0.24971 0.25087 Eigenvalues --- 0.25299 0.25864 0.26886 0.27153 0.28022 Eigenvalues --- 0.28875 0.29510 0.29978 0.30742 0.32139 Eigenvalues --- 0.33290 0.33916 0.34408 0.34716 0.34962 Eigenvalues --- 0.35022 0.35076 0.35410 0.35561 0.35886 Eigenvalues --- 0.35936 0.35961 0.35988 0.36037 0.36058 Eigenvalues --- 0.36146 0.36327 0.36510 0.36532 0.36980 Eigenvalues --- 0.37678 0.41841 0.42357 0.42917 0.43113 Eigenvalues --- 0.43563 0.45025 0.45487 0.46476 0.46864 Eigenvalues --- 0.47076 0.47436 0.48009 0.48304 0.48405 Eigenvalues --- 0.48585 0.49804 0.50223 0.51977 0.52777 Eigenvalues --- 0.53630 0.53931 0.56136 0.57514 0.62068 Eigenvalues --- 0.65464 0.66439 1.28793 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-2.43417160D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.51762 0.48238 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000952 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29424 0.00000 0.00000 -0.00000 -0.00000 3.29424 R2 3.23197 0.00000 -0.00000 0.00000 0.00000 3.23197 R3 2.55482 -0.00000 0.00000 -0.00000 -0.00000 2.55482 R4 2.53272 -0.00000 -0.00000 -0.00000 -0.00000 2.53272 R5 2.65782 -0.00000 -0.00000 -0.00000 -0.00000 2.65782 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55153 0.00000 -0.00000 0.00000 0.00000 2.55153 R8 2.73095 0.00000 -0.00000 0.00000 0.00000 2.73095 R9 2.53005 0.00000 -0.00000 0.00000 0.00000 2.53005 R10 2.44772 -0.00000 -0.00000 -0.00000 -0.00000 2.44772 R11 2.59991 -0.00000 0.00000 -0.00000 -0.00000 2.59991 R12 2.49500 0.00000 0.00000 0.00000 0.00000 2.49500 R13 2.49655 -0.00000 0.00000 -0.00000 -0.00000 2.49655 R14 2.55514 -0.00000 0.00000 -0.00000 -0.00000 2.55513 R15 2.19128 0.00000 -0.00000 0.00000 0.00000 2.19128 R16 2.93565 -0.00000 -0.00000 -0.00000 -0.00000 2.93565 R17 2.91671 0.00000 -0.00000 0.00000 0.00000 2.91671 R18 2.88452 0.00000 0.00000 0.00000 0.00000 2.88452 R19 2.88375 0.00000 -0.00000 0.00000 0.00000 2.88375 R20 2.83490 -0.00000 0.00000 -0.00000 -0.00000 2.83490 R21 2.06058 0.00000 0.00000 0.00000 0.00000 2.06058 R22 2.05696 0.00000 -0.00000 0.00000 0.00000 2.05696 R23 2.05125 0.00000 -0.00000 0.00000 0.00000 2.05125 R24 2.62683 0.00000 -0.00000 0.00000 0.00000 2.62683 R25 2.63089 0.00000 -0.00000 0.00000 0.00000 2.63089 R26 2.05412 0.00000 -0.00000 0.00000 0.00000 2.05412 R27 2.05731 0.00000 -0.00000 0.00000 0.00000 2.05731 R28 2.05687 -0.00000 -0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 -0.00000 -0.00000 -0.00000 2.60848 R30 2.62327 -0.00000 0.00000 0.00000 0.00000 2.62327 R31 2.04019 0.00000 -0.00000 0.00000 0.00000 2.04019 R32 2.58624 0.00000 0.00000 0.00000 0.00000 2.58624 R33 2.77128 -0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61400 0.00000 -0.00000 0.00000 0.00000 2.61400 R35 2.03880 -0.00000 -0.00000 0.00000 0.00000 2.03880 R36 2.61176 -0.00000 -0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 0.00000 -0.00000 0.00000 0.00000 2.03545 R39 2.03388 0.00000 -0.00000 0.00000 0.00000 2.03388 R40 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R41 2.64322 -0.00000 -0.00000 -0.00000 -0.00000 2.64322 R42 2.03536 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60995 -0.00000 -0.00000 -0.00000 -0.00000 2.60995 R44 2.04208 0.00000 -0.00000 0.00000 0.00000 2.04208 R45 2.61162 -0.00000 0.00000 -0.00000 -0.00000 2.61162 R46 2.04012 -0.00000 -0.00000 -0.00000 -0.00000 2.04012 R47 2.64376 -0.00000 0.00000 -0.00000 -0.00000 2.64376 R48 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64143 -0.00000 0.00000 -0.00000 -0.00000 2.64143 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69603 -0.00000 0.00000 -0.00000 -0.00000 2.69603 A1 1.56030 -0.00000 0.00000 -0.00000 -0.00000 1.56030 A2 1.86446 -0.00000 0.00000 -0.00000 -0.00000 1.86446 A3 2.09305 0.00000 -0.00000 0.00000 0.00000 2.09305 A4 1.91283 -0.00000 0.00000 -0.00000 -0.00000 1.91283 A5 2.26839 0.00000 0.00000 0.00000 0.00000 2.26839 A6 1.95332 0.00000 -0.00000 -0.00000 -0.00000 1.95332 A7 1.79044 -0.00000 -0.00000 -0.00000 -0.00000 1.79044 A8 1.79170 0.00000 0.00000 0.00000 0.00000 1.79170 A9 1.87202 0.00000 -0.00000 0.00000 0.00000 1.87202 A10 1.89700 0.00000 -0.00000 0.00000 0.00000 1.89700 A11 1.92941 -0.00000 0.00000 -0.00000 -0.00000 1.92941 A12 1.92145 -0.00000 -0.00000 -0.00000 -0.00000 1.92145 A13 1.91215 0.00000 0.00000 -0.00000 -0.00000 1.91215 A14 1.93090 -0.00000 -0.00000 0.00000 0.00000 1.93090 A15 1.93901 0.00000 0.00000 0.00000 0.00000 1.93901 A16 1.94823 -0.00000 0.00000 -0.00000 0.00000 1.94823 A17 1.85396 -0.00000 -0.00000 -0.00000 -0.00000 1.85396 A18 1.92368 0.00000 0.00000 0.00000 0.00000 1.92368 A19 1.91271 -0.00000 0.00000 0.00000 0.00000 1.91271 A20 1.88398 0.00000 -0.00000 -0.00000 -0.00000 1.88398 A21 1.92838 0.00000 0.00000 0.00000 0.00000 1.92838 A22 1.90165 -0.00000 -0.00000 0.00000 0.00000 1.90165 A23 1.88102 -0.00000 0.00000 -0.00000 -0.00000 1.88102 A24 1.89118 -0.00000 0.00000 -0.00000 -0.00000 1.89118 A25 1.95426 -0.00000 -0.00000 -0.00000 -0.00000 1.95426 A26 1.90677 0.00000 -0.00000 0.00000 0.00000 1.90677 A27 2.13823 0.00000 0.00000 0.00000 0.00000 2.13823 A28 2.11114 -0.00000 0.00000 -0.00000 -0.00000 2.11114 A29 2.03381 0.00000 -0.00000 0.00000 0.00000 2.03381 A30 1.91715 -0.00000 0.00000 -0.00000 -0.00000 1.91715 A31 1.93000 -0.00000 -0.00000 -0.00000 -0.00000 1.93000 A32 1.92166 0.00000 0.00000 -0.00000 -0.00000 1.92166 A33 1.90157 0.00000 -0.00000 -0.00000 -0.00000 1.90157 A34 1.89802 0.00000 -0.00000 0.00000 0.00000 1.89802 A35 1.89490 0.00000 0.00000 0.00000 0.00000 1.89490 A36 1.98687 0.00000 -0.00000 0.00000 0.00000 1.98687 A37 2.11705 -0.00000 -0.00000 -0.00000 -0.00000 2.11705 A38 2.17925 0.00000 0.00000 0.00000 0.00000 2.17925 A39 2.07531 0.00000 0.00000 -0.00000 -0.00000 2.07531 A40 2.04814 0.00000 -0.00000 0.00000 0.00000 2.04814 A41 2.15970 -0.00000 0.00000 -0.00000 -0.00000 2.15970 A42 2.12927 -0.00000 0.00000 0.00000 0.00000 2.12927 A43 2.06000 -0.00000 0.00000 -0.00000 -0.00000 2.06000 A44 2.09390 0.00000 -0.00000 0.00000 0.00000 2.09390 A45 2.00005 0.00000 -0.00000 0.00000 0.00000 2.00005 A46 2.07569 0.00000 0.00000 0.00000 0.00000 2.07569 A47 2.20744 -0.00000 -0.00000 -0.00000 -0.00000 2.20744 A48 2.04397 0.00000 -0.00000 0.00000 0.00000 2.04397 A49 2.11345 -0.00000 -0.00000 0.00000 0.00000 2.11345 A50 2.12576 -0.00000 0.00000 -0.00000 -0.00000 2.12576 A51 2.06680 -0.00000 0.00000 -0.00000 -0.00000 2.06680 A52 2.12230 -0.00000 0.00000 -0.00000 0.00000 2.12230 A53 2.09408 0.00000 -0.00000 0.00000 0.00000 2.09408 A54 1.92593 0.00000 -0.00000 -0.00000 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3.13998 D116 -0.00103 0.00000 -0.00000 -0.00000 -0.00000 -0.00103 D117 0.00024 0.00000 0.00000 -0.00000 0.00000 0.00024 D118 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13898 0.00000 0.00000 0.00000 0.00000 3.13898 D120 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D121 0.00059 0.00000 -0.00000 0.00000 -0.00000 0.00059 D122 3.14076 0.00000 -0.00000 0.00000 0.00000 3.14076 D123 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000042 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-3.329660D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746892 -1.564134 2.599590 2 9 0 -3.557586 -0.955824 1.729731 3 9 0 -6.923199 -0.957226 -1.512979 4 8 0 -0.782844 0.323491 -1.210055 5 7 0 -2.190905 1.985912 0.815897 6 7 0 1.565312 -1.041175 0.233470 7 7 0 -1.983123 2.729349 -0.291894 8 7 0 -3.806831 3.454472 0.811474 9 7 0 8.667548 0.760199 -1.745535 10 6 0 -1.504057 -0.181385 -0.113208 11 6 0 -0.862953 -1.542766 0.272707 12 6 0 -1.381219 0.814027 1.059962 13 6 0 -2.968626 -0.393986 -0.487101 14 6 0 -0.774572 -2.470488 -0.935700 15 6 0 0.493556 -1.360725 0.886897 16 6 0 -3.929621 -0.773403 0.442841 17 6 0 -3.407220 -0.212887 -1.795948 18 6 0 2.658498 -0.932429 1.061713 19 6 0 -5.260532 -0.969398 0.133598 20 6 0 -4.733933 -0.399032 -2.159549 21 6 0 -3.286714 2.421431 1.449954 22 6 0 2.399188 -1.179556 2.382583 23 6 0 -5.637092 -0.774501 -1.183086 24 6 0 3.955958 -0.572925 0.480365 25 6 0 -2.977234 3.597041 -0.246670 26 6 0 5.120929 -0.527735 1.253878 27 6 0 4.037554 -0.266607 -0.881971 28 6 0 6.333084 -0.184536 0.687833 29 6 0 5.245003 0.077208 -1.459736 30 6 0 6.401473 0.120414 -0.675829 31 6 0 7.651563 0.473537 -1.265731 32 1 0 -1.516165 -1.984547 1.025793 33 1 0 -0.338949 1.115950 1.145653 34 1 0 -1.705544 0.376901 1.999106 35 1 0 -0.101741 -2.047458 -1.677254 36 1 0 -1.756313 -2.606961 -1.386023 37 1 0 -0.393778 -3.444126 -0.632805 38 1 0 -1.027189 1.259522 -1.300499 39 1 0 -2.679521 0.075305 -2.539576 40 1 0 -5.971721 -1.259400 0.891295 41 1 0 -5.066867 -0.257671 -3.176748 42 1 0 -3.654079 1.967705 2.355134 43 1 0 3.073909 -1.158356 3.220847 44 1 0 -3.099297 4.356419 -1.000666 45 1 0 5.085748 -0.766850 2.307124 46 1 0 3.138028 -0.301604 -1.477899 47 1 0 7.227680 -0.153283 1.292476 48 1 0 5.299101 0.312909 -2.512678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433421 0.000000 3 F 8.724210 4.673598 0.000000 4 O 4.518474 4.240069 6.279806 0.000000 5 N 4.941157 3.369973 6.039895 2.975022 0.000000 6 N 2.557699 5.337618 8.666714 3.075696 4.859180 7 N 5.852149 4.488474 6.283807 2.841099 1.350211 8 N 7.008578 4.511766 5.880299 4.799388 2.183554 9 N 9.328421 12.824824 15.686778 9.475619 11.223604 10 C 3.786560 2.865862 5.650521 1.406457 2.456048 11 C 2.829566 3.119050 6.344928 2.384935 3.809210 12 C 3.543298 2.884015 6.361675 2.398260 1.445155 13 C 4.970109 2.361542 4.124113 2.411448 2.822511 14 C 3.954062 4.140519 6.358366 2.807429 4.993354 15 C 1.743236 4.157652 7.805797 2.977077 4.290845 16 C 5.210240 1.351952 3.580576 3.719872 3.282700 17 C 6.197037 3.606242 3.605027 2.741956 3.624344 18 C 2.533447 6.251919 9.921621 4.310579 5.665143 19 C 6.521040 2.334063 2.340048 4.850428 4.315321 20 C 7.351619 4.101258 2.350004 4.127310 4.583473 21 C 5.785877 3.399632 5.780858 4.212644 1.338845 22 C 1.710285 5.996618 10.106024 5.029067 5.791687 23 C 7.462399 3.583536 1.340257 4.976951 4.846856 24 C 3.971363 7.626328 11.066940 5.110511 6.666645 25 C 6.971946 4.997154 6.157558 4.057041 2.084010 26 C 4.692257 8.702088 12.365314 6.453687 7.744234 27 C 4.963195 8.061152 11.000601 4.867452 6.837419 28 C 6.063303 9.975259 13.459928 7.382174 8.796910 29 C 6.277351 9.419418 12.212208 6.038040 8.007145 30 C 6.748360 10.301838 13.394364 7.207013 8.918199 31 C 8.171126 11.690205 14.646908 8.435925 10.173231 32 H 2.788371 2.391903 6.061086 3.296030 4.032849 33 H 3.236639 3.872082 7.397211 2.524756 2.072514 34 H 3.184751 2.297559 6.429506 3.339602 2.055353 35 H 4.386932 4.974141 6.909984 2.510692 5.181552 36 H 4.820647 3.959643 5.425353 3.092921 5.111928 37 H 3.909460 4.667217 7.042209 3.831387 5.900315 38 H 5.131383 4.526915 6.302543 0.971617 2.522104 39 H 6.390547 4.478974 4.486515 2.329508 3.892089 40 H 6.939084 2.573554 2.603296 5.817702 4.983202 41 H 8.298959 5.180626 2.589107 4.749577 5.407960 42 H 5.648202 2.991230 5.848475 4.863949 2.123785 43 H 2.442463 6.800087 11.063080 6.058325 6.586993 44 H 7.925147 5.990411 6.566545 4.655567 3.121599 45 H 4.421185 8.664659 12.603342 6.928186 7.921561 46 H 4.892590 7.453063 10.082626 3.979412 6.236325 47 H 6.760152 10.823919 14.448677 8.405858 9.670213 48 H 7.097971 9.901951 12.328716 6.219886 8.365317 6 7 8 9 10 6 N 0.000000 7 N 5.204252 0.000000 8 N 7.028858 2.251474 0.000000 9 N 7.589675 10.928285 13.015665 0.000000 10 C 3.206313 2.955301 4.401962 10.344690 0.000000 11 C 2.479840 4.452474 5.824868 10.010365 1.553481 12 C 3.578673 2.420384 3.594064 10.433188 1.543458 13 C 4.636234 3.280936 4.147230 11.760797 1.526420 14 C 2.980764 5.377117 6.881306 10.012333 2.539416 15 C 1.295276 4.924651 6.456403 8.845460 2.526165 16 C 5.505436 4.074059 4.245692 12.877484 2.557936 17 C 5.434212 3.598191 4.517506 12.114019 2.540598 18 C 1.375815 6.065106 7.817161 6.845021 4.389916 19 C 6.826951 4.960159 4.705677 14.160298 3.846164 20 C 6.769001 4.565289 4.953382 13.457894 3.829750 21 C 6.083718 2.197316 1.321118 12.485000 3.520795 22 C 2.309369 6.452675 7.902991 7.752183 4.739265 23 C 7.345227 5.140299 5.021189 14.397721 4.310267 24 C 2.448552 6.839159 8.751598 5.378747 5.506124 25 C 6.509861 1.320299 1.352119 12.078708 4.057655 26 C 3.734604 7.966528 9.785632 4.820140 6.773428 27 C 2.820664 6.750741 8.845822 4.820468 5.595330 28 C 4.865380 8.866222 10.773836 3.501932 7.877972 29 C 4.202125 7.787394 9.924717 3.501710 6.886931 30 C 5.056141 8.789505 10.841470 2.586250 7.931269 31 C 6.448598 9.943049 12.020631 1.159574 9.251087 32 H 3.318618 4.916824 5.905592 10.905132 2.132806 33 H 3.018522 2.715309 4.196018 9.465860 2.150647 34 H 3.978305 3.295412 3.911179 11.034958 2.194117 35 H 2.728101 5.317585 7.084681 9.208041 2.809797 36 H 4.013432 5.452042 6.765693 10.960105 2.750839 37 H 3.219106 6.383889 7.831062 10.050978 3.485424 38 H 3.790426 2.022742 4.123669 9.717783 1.926987 39 H 5.191812 3.546969 4.890719 11.395418 2.708296 40 H 7.568832 5.763589 5.187843 15.011324 4.704377 41 H 7.498617 5.172441 5.592281 13.846248 4.699438 42 H 6.387242 3.221637 2.148650 13.042087 3.915851 43 H 3.348734 7.281976 8.627158 7.722344 5.747014 44 H 7.239867 2.096559 2.144286 12.326648 4.891221 45 H 4.094968 8.303448 9.956631 5.620072 7.044594 46 H 2.439095 6.067905 8.220730 5.636900 4.840019 47 H 5.828572 9.780526 11.619281 3.483845 8.844205 48 H 4.828670 7.987606 10.190064 3.483535 7.230819 11 12 13 14 15 11 C 0.000000 12 C 2.538276 0.000000 13 C 2.516121 2.524393 0.000000 14 C 1.526016 3.890852 3.054010 0.000000 15 C 1.500162 2.876505 3.848267 2.482254 0.000000 16 C 3.166279 3.065148 1.390058 3.838595 4.484042 17 C 3.538531 3.649034 1.392207 3.573181 4.871472 18 C 3.660008 4.401071 5.861166 4.259255 2.213813 19 C 4.436981 4.368962 2.443194 4.849794 5.816367 20 C 4.712588 4.803900 2.431752 4.633063 6.126364 21 C 4.793265 2.523243 3.432192 5.994421 5.377005 22 C 3.901931 4.473832 6.137233 4.769723 2.429265 23 C 5.049947 5.066275 2.783863 5.155741 6.497179 24 C 4.919921 5.544820 6.994132 5.289982 3.574091 25 C 5.581895 3.464060 3.998271 6.491640 6.157174 26 C 6.148157 6.641977 8.275856 6.582209 4.716050 27 C 5.193923 5.856789 7.018455 5.293065 4.109247 28 C 7.334853 7.787559 9.377961 7.640694 5.960128 29 C 6.552313 7.127313 8.284428 6.557488 5.490955 30 C 7.512508 8.004021 9.386105 7.633867 6.288033 31 C 8.884214 9.333591 10.683973 8.931739 7.696453 32 H 1.090410 2.802034 2.632180 2.152568 2.108892 33 H 2.846996 1.088497 3.443979 4.169453 2.625631 34 H 2.715794 1.085477 2.893245 4.193736 3.015360 35 H 2.153254 4.161431 3.517025 1.086995 2.720450 36 H 2.163790 4.222168 2.678623 1.088683 3.432373 37 H 2.157602 4.687470 3.994299 1.088448 2.727163 38 H 3.217883 2.428081 2.676730 3.756311 3.736718 39 H 3.718469 3.897174 2.125198 3.561224 4.885828 40 H 5.153878 5.039867 3.415772 5.640478 6.466072 41 H 5.587763 5.716839 3.414000 5.323782 6.974829 42 H 4.944724 2.859080 3.758421 6.230466 5.516978 43 H 4.933375 5.329905 7.130594 5.814584 3.485183 44 H 6.436078 4.443705 4.779871 7.212158 7.011221 45 H 6.334662 6.773200 8.533444 6.910980 4.843342 46 H 4.540149 5.301788 6.187199 4.506271 3.702328 47 H 8.272178 8.666192 10.353235 8.623818 6.853527 48 H 7.012333 7.592203 8.541544 6.864668 6.119757 16 17 18 19 20 16 C 0.000000 17 C 2.366274 0.000000 18 C 6.619033 6.743656 0.000000 19 C 1.380350 2.780327 7.973317 0.000000 20 C 2.749455 1.388173 8.081403 2.420981 0.000000 21 C 3.410949 4.182109 6.837006 4.138415 4.803954 22 C 6.631846 7.218652 1.368581 7.985825 8.492443 23 C 2.357773 2.379777 8.595398 1.383271 1.382083 24 C 7.888217 7.715414 1.466497 9.231529 9.083700 25 C 4.525842 4.135299 7.347750 5.119611 4.765889 26 C 9.090138 9.062554 2.502853 10.451068 10.430070 27 C 8.092457 7.500860 2.474474 9.379749 8.865028 28 C 10.282505 10.052039 3.768516 11.633362 11.429456 29 C 9.408351 8.663611 3.750610 10.677095 10.014774 30 C 10.429853 9.878067 4.258802 11.740750 11.245822 31 C 11.772762 11.092745 5.685458 13.067608 12.448325 32 H 2.762512 3.831068 4.305351 3.980806 4.797321 33 H 4.117830 4.453438 3.631472 5.440120 5.703983 34 H 2.948166 4.200712 4.651657 4.234451 5.202656 35 H 4.557487 3.782318 4.045261 5.572658 4.940356 36 H 3.380821 2.936856 5.318461 4.155768 3.786755 37 H 4.559821 4.568877 4.300744 5.513342 5.517290 38 H 3.949194 2.842183 4.895813 4.994588 4.150749 39 H 3.343331 1.079621 6.517611 3.859906 2.142434 40 H 2.146503 3.859162 8.638091 1.078886 3.402940 41 H 3.828933 2.159408 8.837483 3.391526 1.079593 42 H 3.353574 4.695465 7.066282 4.017771 5.210556 43 H 7.544200 8.250283 2.210310 8.889866 9.512499 44 H 5.393350 4.648209 8.085637 5.858483 5.160365 45 H 9.206111 9.448416 2.733132 10.574060 10.794100 46 H 7.339176 6.553571 2.660361 8.577801 7.902019 47 H 11.206774 11.074430 4.640878 12.568391 12.452190 48 H 9.751127 8.751582 4.615184 10.961429 10.064459 21 22 23 24 25 21 C 0.000000 22 C 6.794585 0.000000 23 C 4.761424 8.801128 0.000000 24 C 7.896998 2.531792 9.738291 0.000000 25 C 2.087192 7.657333 5.202124 8.123198 0.000000 26 C 8.912042 3.017735 11.033345 1.399114 9.211170 27 C 8.142993 3.764975 9.692647 1.398731 8.033594 28 C 9.995620 4.397474 12.129860 2.417564 10.092355 29 C 9.314069 4.943838 10.918879 2.418326 9.025847 30 C 10.182072 5.202124 12.082434 2.792498 10.011555 31 C 11.437445 6.605328 13.347388 4.219174 11.125021 32 H 4.767326 4.221241 4.829637 5.677526 5.908299 33 H 3.238240 3.781102 6.088279 4.662739 3.880067 34 H 2.642304 4.406636 5.187402 5.938128 4.126742 35 H 6.316206 4.846666 5.701292 4.826436 6.494259 36 H 5.972406 5.788616 4.296456 6.344348 6.424828 37 H 6.863799 4.692708 5.909488 5.329461 7.510085 38 H 3.744393 5.590550 5.040063 5.600098 3.221370 39 H 4.667905 7.183008 3.362953 7.319142 4.212917 40 H 4.590194 8.503083 2.156423 9.959866 5.817812 41 H 5.634971 9.354037 2.137044 9.740905 5.273587 42 H 1.077114 6.822613 4.896022 8.239068 3.143602 43 H 7.510557 1.076283 9.768496 2.937854 8.441197 44 H 3.128074 8.504512 5.727130 8.733185 1.077063 45 H 8.999889 2.719122 11.276565 2.156636 9.517199 46 H 7.567335 4.027407 8.792796 2.139492 7.356071 47 H 10.826192 5.055285 13.115512 3.397025 10.980626 48 H 9.688371 5.882222 11.070256 3.398094 9.187928 26 27 28 29 30 26 C 0.000000 27 C 2.409095 0.000000 28 C 1.381126 2.782172 0.000000 29 C 2.782992 1.382010 2.421669 0.000000 30 C 2.404923 2.404244 1.399017 1.397783 0.000000 31 C 3.708784 3.708928 2.447010 2.446681 1.426677 32 H 6.798923 6.118388 8.060085 7.492802 8.367518 33 H 5.702954 5.017620 6.812994 6.248804 7.052813 34 H 6.926361 6.457391 8.164202 7.769396 8.540772 35 H 6.178784 4.575769 7.104300 5.757533 6.927792 36 H 7.654327 6.268989 8.695250 7.498575 8.630899 37 H 6.517431 5.458518 7.590763 6.699214 7.673541 38 H 6.893365 5.306210 7.759664 6.384639 7.541405 39 H 8.694882 6.927024 9.576572 7.997759 9.270385 40 H 11.122665 10.213506 12.353337 11.538143 12.548134 41 H 11.112811 9.389173 12.037409 10.459203 11.743949 42 H 9.189165 8.638995 10.351592 9.865134 10.663646 43 H 2.908082 4.307778 4.241073 5.305480 5.281289 44 H 9.823952 8.504181 10.603825 9.388808 10.407395 45 H 1.080621 3.394007 2.125333 3.863551 3.378813 46 H 3.383140 1.079584 3.861669 2.140834 3.386958 47 H 2.140117 3.862378 1.080218 3.399823 2.152151 48 H 3.863336 2.141622 3.399977 1.080356 2.150881 31 32 33 34 35 31 C 0.000000 32 H 9.764246 0.000000 33 H 8.371126 3.318627 0.000000 34 H 9.910800 2.561179 1.772614 0.000000 35 H 8.163240 3.051395 4.246436 4.686718 0.000000 36 H 9.900105 2.502384 4.719997 4.512772 1.770725 37 H 8.970853 2.478118 4.894917 4.821612 1.768287 38 H 8.714340 4.021780 2.545181 3.482324 3.454637 39 H 10.416937 4.278813 4.487998 4.651798 3.448866 40 H 13.901428 4.516182 6.118423 4.701594 6.455629 41 H 12.881969 5.766362 6.551579 6.204082 5.486739 42 H 11.964980 4.685949 3.630209 2.540512 6.708263 43 H 6.614179 5.154575 4.596357 5.166512 5.904799 44 H 11.433636 6.842564 4.767268 5.174722 7.103010 45 H 4.570258 6.834461 5.858437 6.893816 6.665228 46 H 4.584524 5.546376 4.580595 6.000844 3.685628 47 H 2.667770 8.937531 7.673746 8.976799 8.131887 48 H 2.667351 8.015418 6.768742 8.332188 5.953013 36 37 38 39 40 36 H 0.000000 37 H 1.767678 0.000000 38 H 3.935559 4.792842 0.000000 39 H 3.062279 4.609425 2.380731 0.000000 40 H 4.977124 6.181371 5.966349 4.938713 0.000000 41 H 4.436849 6.201847 4.705441 2.493247 4.286163 42 H 6.206879 6.988938 4.556943 5.337520 4.234205 43 H 6.830283 5.665707 6.565647 8.234461 9.341330 44 H 7.102166 8.264603 3.738221 4.568631 6.585420 45 H 7.989940 6.770243 7.381675 9.192341 11.158620 46 H 5.410886 4.802425 4.451698 5.925630 9.461394 47 H 9.690563 8.521911 8.767120 10.624947 13.251740 48 H 7.718410 7.075176 6.510561 7.982205 11.878157 41 42 43 44 45 41 H 0.000000 42 H 6.127803 0.000000 43 H 10.392916 7.469106 0.000000 44 H 5.467768 4.156336 9.292061 0.000000 45 H 11.550225 9.157766 2.244028 10.207072 0.000000 46 H 8.379040 8.122476 4.776647 7.799304 4.282110 47 H 13.082076 11.137347 4.688560 11.499667 2.448233 48 H 10.402876 10.324407 6.323718 9.442946 4.943874 46 47 48 46 H 0.000000 47 H 4.941885 0.000000 48 H 2.473586 4.291380 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900903 0.0620265 0.0603177 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3734364291 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3336205436 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125083.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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2005. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2487 963. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2005. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2308 1746. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55927188 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 0.000000744 -0.000003216 -0.000002037 2 9 0.000000413 -0.000003342 -0.000000794 3 9 0.000000082 0.000000020 -0.000000541 4 8 -0.000000247 0.000001405 0.000000641 5 7 -0.000000586 -0.000001620 0.000002917 6 7 0.000000286 0.000000129 -0.000001486 7 7 -0.000000865 -0.000000227 0.000004060 8 7 -0.000001084 -0.000002140 0.000005159 9 7 -0.000000451 0.000004787 0.000000399 10 6 -0.000000054 -0.000000261 0.000000067 11 6 0.000000441 -0.000000655 -0.000001890 12 6 -0.000000180 -0.000001791 0.000001342 13 6 0.000000046 -0.000000226 -0.000000163 14 6 0.000000580 0.000001041 -0.000003079 15 6 0.000000320 -0.000001065 -0.000001675 16 6 0.000000280 -0.000001695 -0.000000648 17 6 -0.000000104 0.000001403 0.000000208 18 6 0.000000426 -0.000000662 -0.000001185 19 6 0.000000213 -0.000001698 -0.000000716 20 6 -0.000000093 0.000001516 0.000000027 21 6 -0.000000471 -0.000003014 0.000003649 22 6 0.000000493 -0.000002496 -0.000001653 23 6 0.000000139 -0.000000049 -0.000000349 24 6 0.000000187 0.000000486 -0.000000972 25 6 -0.000000910 -0.000000585 0.000005058 26 6 0.000000215 -0.000000219 -0.000001020 27 6 -0.000000061 0.000002321 -0.000000557 28 6 0.000000061 0.000000859 -0.000000583 29 6 -0.000000247 0.000003456 -0.000000308 30 6 -0.000000164 0.000002712 -0.000000234 31 6 -0.000000069 0.000003929 -0.000000027 32 1 0.000000643 -0.000001811 -0.000002376 33 1 -0.000000260 -0.000001634 0.000001649 34 1 0.000000055 -0.000003139 0.000000777 35 1 0.000000407 0.000002191 -0.000002589 36 1 0.000000606 0.000001338 -0.000003180 37 1 0.000000904 0.000000716 -0.000004422 38 1 -0.000000492 0.000001429 0.000001883 39 1 -0.000000291 0.000002605 0.000000477 40 1 0.000000417 -0.000002906 -0.000001010 41 1 -0.000000240 0.000002772 0.000000236 42 1 -0.000000393 -0.000004177 0.000003070 43 1 0.000000556 -0.000003421 -0.000001726 44 1 -0.000001390 0.000000483 0.000006185 45 1 0.000000404 -0.000001628 -0.000001361 46 1 -0.000000076 0.000002874 -0.000000562 47 1 0.000000146 0.000000334 -0.000000715 48 1 -0.000000336 0.000004872 0.000000057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006185 RMS 0.000001821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000182 RMS 0.000000032 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= 4.14D-11 DEPred=-3.33D-12 R=-1.24D+01 Trust test=-1.24D+01 RLast= 3.03D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00090 0.00218 0.00315 0.00375 0.00637 Eigenvalues --- 0.00830 0.00995 0.01245 0.01466 0.01611 Eigenvalues --- 0.01781 0.01874 0.01958 0.02122 0.02127 Eigenvalues --- 0.02181 0.02187 0.02200 0.02231 0.02235 Eigenvalues --- 0.02243 0.02246 0.02256 0.02283 0.02287 Eigenvalues --- 0.02307 0.02316 0.02321 0.02335 0.02506 Eigenvalues --- 0.02543 0.02606 0.03271 0.03353 0.04000 Eigenvalues --- 0.04875 0.05002 0.05231 0.05425 0.05668 Eigenvalues --- 0.05706 0.05752 0.06034 0.06533 0.06657 Eigenvalues --- 0.07686 0.08274 0.08636 0.09426 0.12571 Eigenvalues --- 0.14459 0.15412 0.15585 0.15989 0.15991 Eigenvalues --- 0.16001 0.16003 0.16005 0.16010 0.16023 Eigenvalues --- 0.16042 0.16070 0.16103 0.16578 0.17307 Eigenvalues --- 0.18062 0.20037 0.20363 0.21838 0.22225 Eigenvalues --- 0.22444 0.22877 0.23164 0.23902 0.24114 Eigenvalues --- 0.24374 0.24757 0.24777 0.24973 0.25081 Eigenvalues --- 0.25284 0.25882 0.26890 0.26937 0.27846 Eigenvalues --- 0.28859 0.29492 0.29857 0.30683 0.31957 Eigenvalues --- 0.33293 0.33894 0.34402 0.34717 0.34966 Eigenvalues --- 0.35029 0.35081 0.35437 0.35552 0.35887 Eigenvalues --- 0.35939 0.35959 0.35993 0.36038 0.36068 Eigenvalues --- 0.36154 0.36347 0.36512 0.36524 0.36984 Eigenvalues --- 0.37708 0.41855 0.42371 0.42910 0.43115 Eigenvalues --- 0.43564 0.44895 0.45417 0.46512 0.46812 Eigenvalues --- 0.47121 0.47416 0.48025 0.48284 0.48377 Eigenvalues --- 0.48644 0.49916 0.50340 0.51937 0.52681 Eigenvalues --- 0.53638 0.53918 0.56184 0.57481 0.61635 Eigenvalues --- 0.65456 0.66358 1.28798 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-1.15732772D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.62043 0.37957 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000767 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29424 0.00000 0.00000 0.00000 0.00000 3.29424 R2 3.23197 -0.00000 -0.00000 -0.00000 -0.00000 3.23197 R3 2.55482 0.00000 0.00000 0.00000 0.00000 2.55482 R4 2.53272 0.00000 0.00000 0.00000 0.00000 2.53272 R5 2.65782 0.00000 0.00000 0.00000 0.00000 2.65782 R6 1.83609 -0.00000 -0.00000 0.00000 -0.00000 1.83609 R7 2.55153 -0.00000 -0.00000 0.00000 0.00000 2.55153 R8 2.73095 -0.00000 -0.00000 0.00000 0.00000 2.73095 R9 2.53005 -0.00000 -0.00000 0.00000 -0.00000 2.53005 R10 2.44772 0.00000 0.00000 -0.00000 -0.00000 2.44772 R11 2.59991 0.00000 0.00000 0.00000 0.00000 2.59991 R12 2.49500 -0.00000 -0.00000 -0.00000 -0.00000 2.49500 R13 2.49655 0.00000 0.00000 -0.00000 0.00000 2.49655 R14 2.55513 0.00000 0.00000 0.00000 0.00000 2.55513 R15 2.19128 -0.00000 -0.00000 0.00000 -0.00000 2.19128 R16 2.93565 0.00000 0.00000 0.00000 0.00000 2.93565 R17 2.91671 -0.00000 -0.00000 -0.00000 -0.00000 2.91671 R18 2.88452 -0.00000 -0.00000 -0.00000 -0.00000 2.88452 R19 2.88375 -0.00000 -0.00000 -0.00000 -0.00000 2.88375 R20 2.83490 0.00000 0.00000 -0.00000 -0.00000 2.83490 R21 2.06058 -0.00000 -0.00000 -0.00000 -0.00000 2.06058 R22 2.05696 -0.00000 -0.00000 -0.00000 -0.00000 2.05696 R23 2.05125 -0.00000 -0.00000 -0.00000 -0.00000 2.05125 R24 2.62683 -0.00000 -0.00000 -0.00000 -0.00000 2.62683 R25 2.63089 -0.00000 -0.00000 0.00000 -0.00000 2.63089 R26 2.05412 -0.00000 -0.00000 -0.00000 -0.00000 2.05412 R27 2.05731 -0.00000 -0.00000 -0.00000 -0.00000 2.05731 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62327 -0.00000 -0.00000 -0.00000 -0.00000 2.62327 R31 2.04019 -0.00000 -0.00000 -0.00000 -0.00000 2.04019 R32 2.58624 -0.00000 -0.00000 -0.00000 -0.00000 2.58624 R33 2.77128 0.00000 -0.00000 -0.00000 -0.00000 2.77128 R34 2.61400 -0.00000 -0.00000 -0.00000 -0.00000 2.61400 R35 2.03880 0.00000 -0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 0.00000 0.00000 -0.00000 0.00000 2.04013 R38 2.03545 -0.00000 -0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 -0.00000 -0.00000 -0.00000 -0.00000 2.03388 R40 2.64394 -0.00000 -0.00000 0.00000 0.00000 2.64394 R41 2.64322 0.00000 0.00000 0.00000 0.00000 2.64322 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60995 0.00000 0.00000 0.00000 0.00000 2.60995 R44 2.04208 -0.00000 -0.00000 -0.00000 -0.00000 2.04208 R45 2.61162 0.00000 0.00000 0.00000 0.00000 2.61162 R46 2.04012 0.00000 0.00000 -0.00000 0.00000 2.04012 R47 2.64376 0.00000 0.00000 0.00000 0.00000 2.64376 R48 2.04132 0.00000 0.00000 -0.00000 0.00000 2.04132 R49 2.64143 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 0.000032 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.473755D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746893 -1.564121 2.599594 2 9 0 -3.557589 -0.955831 1.729729 3 9 0 -6.923195 -0.957233 -1.512988 4 8 0 -0.782843 0.323498 -1.210048 5 7 0 -2.190913 1.985913 0.815901 6 7 0 1.565314 -1.041172 0.233471 7 7 0 -1.983127 2.729353 -0.291886 8 7 0 -3.806844 3.454468 0.811472 9 7 0 8.667552 0.760182 -1.745543 10 6 0 -1.504058 -0.181382 -0.113203 11 6 0 -0.862952 -1.542762 0.272710 12 6 0 -1.381225 0.814030 1.059967 13 6 0 -2.968625 -0.393985 -0.487101 14 6 0 -0.774570 -2.470483 -0.935697 15 6 0 0.493558 -1.360718 0.886900 16 6 0 -3.929622 -0.773407 0.442838 17 6 0 -3.407217 -0.212883 -1.795947 18 6 0 2.658500 -0.932425 1.061713 19 6 0 -5.260531 -0.969406 0.133592 20 6 0 -4.733929 -0.399031 -2.159552 21 6 0 -3.286727 2.421427 1.449953 22 6 0 2.399190 -1.179545 2.382585 23 6 0 -5.637088 -0.774505 -1.183092 24 6 0 3.955961 -0.572925 0.480364 25 6 0 -2.977241 3.597041 -0.246667 26 6 0 5.120933 -0.527738 1.253875 27 6 0 4.037556 -0.266608 -0.881973 28 6 0 6.333088 -0.184544 0.687829 29 6 0 5.245005 0.077203 -1.459739 30 6 0 6.401476 0.120406 -0.675834 31 6 0 7.651567 0.473524 -1.265737 32 1 0 -1.516163 -1.984544 1.025796 33 1 0 -0.338956 1.115955 1.145662 34 1 0 -1.705552 0.376902 1.999111 35 1 0 -0.101740 -2.047451 -1.677251 36 1 0 -1.756311 -2.606958 -1.386020 37 1 0 -0.393773 -3.444120 -0.632803 38 1 0 -1.027189 1.259529 -1.300491 39 1 0 -2.679518 0.075314 -2.539573 40 1 0 -5.971720 -1.259412 0.891287 41 1 0 -5.066861 -0.257666 -3.176751 42 1 0 -3.654096 1.967698 2.355130 43 1 0 3.073912 -1.158343 3.220849 44 1 0 -3.099302 4.356421 -1.000662 45 1 0 5.085752 -0.766853 2.307121 46 1 0 3.138029 -0.301602 -1.477899 47 1 0 7.227684 -0.153293 1.292470 48 1 0 5.299102 0.312903 -2.512682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433424 0.000000 3 F 8.724213 4.673598 0.000000 4 O 4.518470 4.240069 6.279806 0.000000 5 N 4.941154 3.369976 6.039894 2.975022 0.000000 6 N 2.557699 5.337621 8.666714 3.075697 4.859187 7 N 5.852144 4.488478 6.283810 2.841099 1.350211 8 N 7.008576 4.511769 5.880294 4.799385 2.183554 9 N 9.328421 12.824831 15.686777 9.475622 11.223621 10 C 3.786557 2.865861 5.650521 1.406457 2.456047 11 C 2.829566 3.119048 6.344928 2.384935 3.809210 12 C 3.543294 2.884016 6.361674 2.398260 1.445155 13 C 4.970109 2.361542 4.124113 2.411448 2.822510 14 C 3.954064 4.140515 6.358363 2.807431 4.993354 15 C 1.743236 4.157653 7.805798 2.977075 4.290846 16 C 5.210241 1.351952 3.580576 3.719872 3.282702 17 C 6.197036 3.606242 3.605027 2.741956 3.624342 18 C 2.533447 6.251924 9.921621 4.310578 5.665149 19 C 6.521043 2.334063 2.340048 4.850428 4.315322 20 C 7.351620 4.101257 2.350004 4.127310 4.583472 21 C 5.785876 3.399634 5.780853 4.212642 1.338844 22 C 1.710285 5.996622 10.106026 5.029064 5.791689 23 C 7.462401 3.583536 1.340257 4.976951 4.846856 24 C 3.971363 7.626333 11.066940 5.110512 6.666655 25 C 6.971941 4.997158 6.157559 4.057040 2.084010 26 C 4.692257 8.702094 12.365315 6.453688 7.744246 27 C 4.963195 8.061156 11.000600 4.867453 6.837430 28 C 6.063303 9.975266 13.459928 7.382175 8.796924 29 C 6.277351 9.419422 12.212206 6.038042 8.007158 30 C 6.748360 10.301844 13.394363 7.207015 8.918213 31 C 8.171126 11.690212 14.646907 8.435928 10.173246 32 H 2.788372 2.391902 6.061088 3.296030 4.032849 33 H 3.236633 3.872083 7.397211 2.524756 2.072514 34 H 3.184751 2.297560 6.429506 3.339602 2.055353 35 H 4.386934 4.974137 6.909978 2.510693 5.181551 36 H 4.820649 3.959636 5.425348 3.092924 5.111927 37 H 3.909464 4.667213 7.042207 3.831388 5.900315 38 H 5.131377 4.526917 6.302544 0.971617 2.522103 39 H 6.390546 4.478974 4.486515 2.329508 3.892086 40 H 6.939087 2.573554 2.603296 5.817702 4.983204 41 H 8.298959 5.180626 2.589107 4.749577 5.407957 42 H 5.648204 2.991230 5.848466 4.863947 2.123785 43 H 2.442463 6.800092 11.063082 6.058321 6.586994 44 H 7.925142 5.990416 6.566547 4.655566 3.121599 45 H 4.421185 8.664666 12.603344 6.928186 7.921572 46 H 4.892590 7.453066 10.082624 3.979413 6.236334 47 H 6.760153 10.823926 14.448678 8.405859 9.670227 48 H 7.097971 9.901955 12.328713 6.219889 8.365330 6 7 8 9 10 6 N 0.000000 7 N 5.204257 0.000000 8 N 7.028865 2.251474 0.000000 9 N 7.589675 10.928299 13.015685 0.000000 10 C 3.206316 2.955302 4.401960 10.344695 0.000000 11 C 2.479839 4.452474 5.824867 10.010364 1.553481 12 C 3.578681 2.420384 3.594063 10.433202 1.543458 13 C 4.636235 3.280938 4.147227 11.760799 1.526420 14 C 2.980761 5.377118 6.881303 10.012328 2.539416 15 C 1.295276 4.924651 6.456405 8.845460 2.526165 16 C 5.505438 4.074063 4.245691 12.877488 2.557936 17 C 5.434212 3.598192 4.517500 12.114018 2.540598 18 C 1.375815 6.065109 7.817168 6.845021 4.389918 19 C 6.826952 4.960163 4.705676 14.160300 3.846164 20 C 6.769000 4.565290 4.953375 13.457892 3.829750 21 C 6.083726 2.197316 1.321118 12.485020 3.520793 22 C 2.309369 6.452672 7.902995 7.752184 4.739265 23 C 7.345227 5.140302 5.021185 14.397720 4.310267 24 C 2.448552 6.839165 8.751609 5.378748 5.506127 25 C 6.509866 1.320299 1.352119 12.078725 4.057654 26 C 3.734604 7.966535 9.785647 4.820140 6.773431 27 C 2.820664 6.750749 8.845834 4.820468 5.595333 28 C 4.865380 8.866232 10.773853 3.501932 7.877976 29 C 4.202125 7.787405 9.924731 3.501710 6.886935 30 C 5.056141 8.789516 10.841487 2.586250 7.931273 31 C 6.448598 9.943062 12.020649 1.159574 9.251092 32 H 3.318618 4.916825 5.905591 10.905131 2.132806 33 H 3.018531 2.715308 4.196019 9.465877 2.150648 34 H 3.978313 3.295412 3.911180 11.034973 2.194117 35 H 2.728099 5.317585 7.084677 9.208037 2.809796 36 H 4.013430 5.452044 6.765689 10.960100 2.750839 37 H 3.219101 6.383889 7.831060 10.050968 3.485424 38 H 3.790427 2.022742 4.123667 9.717789 1.926987 39 H 5.191812 3.546968 4.890711 11.395417 2.708296 40 H 7.568833 5.763594 5.187844 15.011327 4.704377 41 H 7.498616 5.172441 5.592272 13.846244 4.699438 42 H 6.387250 3.221637 2.148650 13.042109 3.915849 43 H 3.348734 7.281973 8.627161 7.722344 5.747013 44 H 7.239871 2.096559 2.144286 12.326663 4.891220 45 H 4.094968 8.303454 9.956645 5.620072 7.044597 46 H 2.439096 6.067912 8.220738 5.636900 4.840022 47 H 5.828572 9.780536 11.619299 3.483845 8.844209 48 H 4.828670 7.987617 10.190077 3.483535 7.230823 11 12 13 14 15 11 C 0.000000 12 C 2.538277 0.000000 13 C 2.516121 2.524393 0.000000 14 C 1.526016 3.890852 3.054008 0.000000 15 C 1.500162 2.876507 3.848267 2.482254 0.000000 16 C 3.166278 3.065148 1.390058 3.838591 4.484043 17 C 3.538532 3.649033 1.392207 3.573181 4.871472 18 C 3.660008 4.401077 5.861167 4.259253 2.213813 19 C 4.436980 4.368962 2.443194 4.849790 5.816367 20 C 4.712588 4.803899 2.431752 4.633062 6.126364 21 C 4.793265 2.523243 3.432188 5.994418 5.377007 22 C 3.901931 4.473834 6.137234 4.769724 2.429266 23 C 5.049947 5.066275 2.783863 5.155738 6.497179 24 C 4.919921 5.544830 6.994133 5.289979 3.574091 25 C 5.581895 3.464060 3.998271 6.491639 6.157174 26 C 6.148157 6.641987 8.275859 6.582206 4.716050 27 C 5.193923 5.856799 7.018456 5.293062 4.109247 28 C 7.334853 7.787571 9.377963 7.640690 5.960128 29 C 6.552312 7.127324 8.284429 6.557484 5.490955 30 C 7.512507 8.004033 9.386107 7.633863 6.288033 31 C 8.884214 9.333604 10.683976 8.931735 7.696453 32 H 1.090410 2.802033 2.632182 2.152568 2.108892 33 H 2.846997 1.088497 3.443979 4.169454 2.625632 34 H 2.715795 1.085477 2.893245 4.193736 3.015364 35 H 2.153254 4.161432 3.517021 1.086995 2.720451 36 H 2.163790 4.222168 2.678621 1.088683 3.432373 37 H 2.157602 4.687470 3.994298 1.088448 2.727163 38 H 3.217883 2.428081 2.676731 3.756312 3.736716 39 H 3.718470 3.897173 2.125198 3.561226 4.885828 40 H 5.153877 5.039868 3.415772 5.640473 6.466073 41 H 5.587764 5.716838 3.414000 5.323782 6.974829 42 H 4.944723 2.859080 3.758416 6.230462 5.516981 43 H 4.933375 5.329906 7.130595 5.814584 3.485183 44 H 6.436078 4.443705 4.779872 7.212158 7.011220 45 H 6.334662 6.773210 8.533446 6.910977 4.843341 46 H 4.540149 5.301797 6.187200 4.506268 3.702328 47 H 8.272178 8.666204 10.353238 8.623814 6.853527 48 H 7.012333 7.592214 8.541545 6.864664 6.119757 16 17 18 19 20 16 C 0.000000 17 C 2.366274 0.000000 18 C 6.619036 6.743655 0.000000 19 C 1.380350 2.780327 7.973319 0.000000 20 C 2.749455 1.388173 8.081402 2.420981 0.000000 21 C 3.410948 4.182103 6.837015 4.138412 4.803947 22 C 6.631849 7.218651 1.368581 7.985828 8.492444 23 C 2.357773 2.379777 8.595399 1.383271 1.382083 24 C 7.888220 7.715414 1.466497 9.231531 9.083699 25 C 4.525844 4.135296 7.347754 5.119614 4.765887 26 C 9.090142 9.062554 2.502853 10.451071 10.430070 27 C 8.092459 7.500859 2.474474 9.379750 8.865026 28 C 10.282509 10.052039 3.768516 11.633365 11.429455 29 C 9.408353 8.663609 3.750610 10.677096 10.014772 30 C 10.429856 9.878066 4.258802 11.740752 11.245820 31 C 11.772765 11.092744 5.685459 13.067610 12.448324 32 H 2.762513 3.831071 4.305351 3.980807 4.797324 33 H 4.117831 4.453437 3.631480 5.440120 5.703982 34 H 2.948166 4.200711 4.651666 4.234451 5.202655 35 H 4.557482 3.782315 4.045261 5.572653 4.940352 36 H 3.380815 2.936857 5.318459 4.155762 3.786754 37 H 4.559818 4.568878 4.300740 5.513339 5.517290 38 H 3.949195 2.842183 4.895812 4.994589 4.150750 39 H 3.343331 1.079621 6.517610 3.859906 2.142434 40 H 2.146503 3.859162 8.638094 1.078886 3.402940 41 H 3.828933 2.159408 8.837482 3.391526 1.079593 42 H 3.353570 4.695458 7.066293 4.017765 5.210547 43 H 7.544203 8.250283 2.210310 8.889870 9.512499 44 H 5.393353 4.648207 8.085639 5.858487 5.160363 45 H 9.206116 9.448417 2.733132 10.574064 10.794101 46 H 7.339177 6.553569 2.660361 8.577801 7.902016 47 H 11.206779 11.074430 4.640877 12.568395 12.452190 48 H 9.751129 8.751580 4.615184 10.961429 10.064455 21 22 23 24 25 21 C 0.000000 22 C 6.794590 0.000000 23 C 4.761419 8.801130 0.000000 24 C 7.897011 2.531792 9.738291 0.000000 25 C 2.087192 7.657333 5.202125 8.123206 0.000000 26 C 8.912057 3.017736 11.033346 1.399114 9.211180 27 C 8.143005 3.764975 9.692645 1.398731 8.033603 28 C 9.995637 4.397475 12.129861 2.417564 10.092368 29 C 9.314083 4.943838 10.918878 2.418326 9.025859 30 C 10.182090 5.202124 12.082434 2.792498 10.011568 31 C 11.437464 6.605328 13.347388 4.219174 11.125036 32 H 4.767325 4.221242 4.829639 5.677526 5.908299 33 H 3.238241 3.781103 6.088279 4.662751 3.880066 34 H 2.642304 4.406641 5.187401 5.938139 4.126743 35 H 6.316203 4.846667 5.701287 4.826434 6.494257 36 H 5.972401 5.788616 4.296452 6.344346 6.424827 37 H 6.863797 4.692708 5.909486 5.329455 7.510084 38 H 3.744391 5.590546 5.040064 5.600100 3.221368 39 H 4.667898 7.183007 3.362953 7.319140 4.212911 40 H 4.590193 8.503087 2.156423 9.959868 5.817816 41 H 5.634964 9.354036 2.137044 9.740903 5.273583 42 H 1.077114 6.822621 4.896014 8.239082 3.143602 43 H 7.510562 1.076283 9.768498 2.937854 8.441195 44 H 3.128074 8.504510 5.727132 8.733191 1.077063 45 H 8.999904 2.719123 11.276567 2.156636 9.517209 46 H 7.567344 4.027407 8.792794 2.139492 7.356077 47 H 10.826210 5.055285 13.115514 3.397025 10.980639 48 H 9.688385 5.882222 11.070254 3.398094 9.187940 26 27 28 29 30 26 C 0.000000 27 C 2.409095 0.000000 28 C 1.381126 2.782172 0.000000 29 C 2.782992 1.382010 2.421670 0.000000 30 C 2.404923 2.404244 1.399017 1.397783 0.000000 31 C 3.708784 3.708928 2.447011 2.446681 1.426677 32 H 6.798922 6.118388 8.060084 7.492801 8.367518 33 H 5.702966 5.017633 6.813008 6.248819 7.052828 34 H 6.926373 6.457402 8.164216 7.769408 8.540786 35 H 6.178782 4.575766 7.104297 5.757529 6.927788 36 H 7.654324 6.268986 8.695246 7.498571 8.630895 37 H 6.517425 5.458511 7.590755 6.699206 7.673533 38 H 6.893367 5.306213 7.759668 6.384643 7.541410 39 H 8.694881 6.927022 9.576571 7.997756 9.270383 40 H 11.122670 10.213507 12.353341 11.538145 12.548137 41 H 11.112809 9.389169 12.037407 10.459199 11.743946 42 H 9.189183 8.639008 10.351612 9.865150 10.663665 43 H 2.908083 4.307777 4.241074 5.305480 5.281290 44 H 9.823961 8.504189 10.603836 9.388819 10.407407 45 H 1.080621 3.394007 2.125333 3.863551 3.378813 46 H 3.383140 1.079584 3.861669 2.140834 3.386958 47 H 2.140117 3.862378 1.080218 3.399824 2.152151 48 H 3.863337 2.141622 3.399978 1.080356 2.150882 31 32 33 34 35 31 C 0.000000 32 H 9.764245 0.000000 33 H 8.371142 3.318625 0.000000 34 H 9.910815 2.561179 1.772613 0.000000 35 H 8.163236 3.051395 4.246439 4.686719 0.000000 36 H 9.900101 2.502384 4.719999 4.512771 1.770725 37 H 8.970844 2.478119 4.894918 4.821612 1.768287 38 H 8.714346 4.021780 2.545181 3.482324 3.454637 39 H 10.416936 4.278816 4.487998 4.651797 3.448865 40 H 13.901431 4.516183 6.118424 4.701594 6.455623 41 H 12.881965 5.766365 6.551578 6.204081 5.486735 42 H 11.965001 4.685947 3.630211 2.540512 6.708260 43 H 6.614180 5.154575 4.596357 5.166517 5.904800 44 H 11.433650 6.842565 4.767267 5.174722 7.103008 45 H 4.570258 6.834460 5.858448 6.893828 6.665226 46 H 4.584524 5.546375 4.580608 6.000854 3.685625 47 H 2.667771 8.937531 7.673760 8.976813 8.131884 48 H 2.667351 8.015418 6.768757 8.332200 5.953009 36 37 38 39 40 36 H 0.000000 37 H 1.767678 0.000000 38 H 3.935563 4.792842 0.000000 39 H 3.062283 4.609427 2.380731 0.000000 40 H 4.977116 6.181367 5.966351 4.938713 0.000000 41 H 4.436850 6.201848 4.705442 2.493247 4.286163 42 H 6.206872 6.988936 4.556941 5.337512 4.234201 43 H 6.830283 5.665708 6.565641 8.234459 9.341335 44 H 7.102167 8.264602 3.738220 4.568626 6.585426 45 H 7.989938 6.770237 7.381676 9.192340 11.158625 46 H 5.410884 4.802419 4.451701 5.925628 9.461394 47 H 9.690560 8.521903 8.767123 10.624946 13.251745 48 H 7.718407 7.075168 6.510566 7.982202 11.878157 41 42 43 44 45 41 H 0.000000 42 H 6.127794 0.000000 43 H 10.392915 7.469115 0.000000 44 H 5.467765 4.156336 9.292058 0.000000 45 H 11.550225 9.157785 2.244029 10.207080 0.000000 46 H 8.379036 8.122487 4.776647 7.799309 4.282110 47 H 13.082075 11.137369 4.688561 11.499679 2.448233 48 H 10.402871 10.324422 6.323718 9.442957 4.943874 46 47 48 46 H 0.000000 47 H 4.941885 0.000000 48 H 2.473586 4.291380 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900904 0.0620264 0.0603177 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3732287022 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3334128147 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125083.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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1893. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1612 988. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1893. Iteration 1 A^-1*A deviation from orthogonality is 2.77D-15 for 808 239. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55927188 A.U. after 2 cycles NFock= 2 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 0.000000799 -0.000003233 -0.000002114 2 9 0.000000406 -0.000003320 -0.000000785 3 9 0.000000072 0.000000025 -0.000000531 4 8 -0.000000246 0.000001415 0.000000630 5 7 -0.000000616 -0.000001538 0.000002784 6 7 0.000000307 0.000000194 -0.000001615 7 7 -0.000000961 -0.000000396 0.000004219 8 7 -0.000001195 -0.000002019 0.000005209 9 7 -0.000000428 0.000004808 0.000000386 10 6 -0.000000069 -0.000000287 0.000000105 11 6 0.000000397 -0.000000567 -0.000001915 12 6 -0.000000253 -0.000001679 0.000001367 13 6 -0.000000014 -0.000000246 -0.000000189 14 6 0.000000592 0.000001001 -0.000003094 15 6 0.000000249 -0.000001137 -0.000001551 16 6 0.000000290 -0.000001684 -0.000000719 17 6 -0.000000052 0.000001384 0.000000300 18 6 0.000000432 -0.000000694 -0.000001022 19 6 0.000000268 -0.000001685 -0.000000664 20 6 -0.000000089 0.000001510 0.000000010 21 6 -0.000000223 -0.000003194 0.000003700 22 6 0.000000450 -0.000002515 -0.000001637 23 6 0.000000110 -0.000000045 -0.000000372 24 6 0.000000219 0.000000493 -0.000000999 25 6 -0.000000814 -0.000000567 0.000004943 26 6 0.000000283 -0.000000210 -0.000001015 27 6 -0.000000043 0.000002332 -0.000000631 28 6 0.000000061 0.000000889 -0.000000671 29 6 -0.000000161 0.000003452 -0.000000247 30 6 -0.000000115 0.000002730 -0.000000247 31 6 -0.000000234 0.000003876 0.000000059 32 1 0.000000658 -0.000001806 -0.000002376 33 1 -0.000000272 -0.000001652 0.000001654 34 1 0.000000076 -0.000003148 0.000000737 35 1 0.000000411 0.000002196 -0.000002588 36 1 0.000000615 0.000001340 -0.000003175 37 1 0.000000907 0.000000712 -0.000004419 38 1 -0.000000482 0.000001416 0.000001879 39 1 -0.000000298 0.000002589 0.000000469 40 1 0.000000405 -0.000002896 -0.000001015 41 1 -0.000000248 0.000002767 0.000000222 42 1 -0.000000409 -0.000004145 0.000003073 43 1 0.000000553 -0.000003414 -0.000001758 44 1 -0.000001411 0.000000501 0.000006174 45 1 0.000000391 -0.000001624 -0.000001354 46 1 -0.000000097 0.000002858 -0.000000564 47 1 0.000000124 0.000000345 -0.000000723 48 1 -0.000000345 0.000004865 0.000000069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006174 RMS 0.000001822 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 0.000000049 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= -1.68D-11 DEPred=-1.47D-12 R= 1.14D+01 Trust test= 1.14D+01 RLast= 2.12D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00092 0.00244 0.00335 0.00374 0.00634 Eigenvalues --- 0.00828 0.00994 0.01256 0.01465 0.01611 Eigenvalues --- 0.01765 0.01875 0.01962 0.02122 0.02127 Eigenvalues --- 0.02181 0.02188 0.02203 0.02230 0.02235 Eigenvalues --- 0.02243 0.02246 0.02256 0.02283 0.02287 Eigenvalues --- 0.02308 0.02316 0.02321 0.02336 0.02508 Eigenvalues --- 0.02544 0.02616 0.03271 0.03357 0.04027 Eigenvalues --- 0.04853 0.05010 0.05220 0.05414 0.05670 Eigenvalues --- 0.05704 0.05749 0.06035 0.06534 0.06618 Eigenvalues --- 0.07643 0.08223 0.08568 0.09423 0.12497 Eigenvalues --- 0.14562 0.15350 0.15586 0.15986 0.15995 Eigenvalues --- 0.15996 0.16002 0.16005 0.16007 0.16017 Eigenvalues --- 0.16035 0.16063 0.16103 0.16514 0.17310 Eigenvalues --- 0.18125 0.19965 0.20571 0.21823 0.22164 Eigenvalues --- 0.22555 0.22856 0.23086 0.23942 0.24063 Eigenvalues --- 0.24362 0.24738 0.24777 0.24975 0.25086 Eigenvalues --- 0.25284 0.25862 0.26825 0.27098 0.27922 Eigenvalues --- 0.28834 0.29487 0.29943 0.30727 0.32053 Eigenvalues --- 0.33179 0.33912 0.34344 0.34720 0.34962 Eigenvalues --- 0.35034 0.35078 0.35416 0.35562 0.35893 Eigenvalues --- 0.35939 0.35959 0.35996 0.36041 0.36069 Eigenvalues --- 0.36150 0.36356 0.36505 0.36528 0.36938 Eigenvalues --- 0.37713 0.41778 0.42329 0.42908 0.43116 Eigenvalues --- 0.43570 0.44995 0.45384 0.46497 0.46630 Eigenvalues --- 0.47121 0.47435 0.47961 0.48242 0.48391 Eigenvalues --- 0.48728 0.49706 0.50376 0.52013 0.52739 Eigenvalues --- 0.53631 0.53929 0.56129 0.57508 0.61945 Eigenvalues --- 0.65441 0.66435 1.28753 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-2.73061354D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.22029473D-04 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 3.29424 -0.00000 0.00000 -0.00000 -0.00000 3.29424 R2 3.23197 -0.00000 0.00000 -0.00000 -0.00000 3.23197 R3 2.55482 0.00000 0.00000 -0.00000 -0.00000 2.55482 R4 2.53272 0.00000 0.00000 -0.00000 -0.00000 2.53272 R5 2.65782 0.00000 0.00000 -0.00000 -0.00000 2.65782 R6 1.83609 -0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55153 -0.00000 0.00000 -0.00000 -0.00000 2.55153 R8 2.73095 -0.00000 0.00000 -0.00000 -0.00000 2.73095 R9 2.53005 -0.00000 0.00000 -0.00000 -0.00000 2.53005 R10 2.44772 0.00000 0.00000 0.00000 0.00000 2.44772 R11 2.59991 0.00000 0.00000 0.00000 0.00000 2.59991 R12 2.49500 -0.00000 0.00000 0.00000 0.00000 2.49500 R13 2.49655 0.00000 0.00000 0.00000 0.00000 2.49655 R14 2.55513 0.00000 0.00000 0.00000 0.00000 2.55514 R15 2.19128 -0.00000 0.00000 -0.00000 -0.00000 2.19128 R16 2.93565 0.00000 0.00000 -0.00000 -0.00000 2.93565 R17 2.91671 -0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88452 -0.00000 0.00000 0.00000 0.00000 2.88452 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83490 0.00000 0.00000 0.00000 0.00000 2.83490 R21 2.06058 -0.00000 0.00000 0.00000 0.00000 2.06058 R22 2.05696 -0.00000 0.00000 -0.00000 -0.00000 2.05696 R23 2.05125 -0.00000 0.00000 -0.00000 -0.00000 2.05125 R24 2.62683 -0.00000 0.00000 -0.00000 -0.00000 2.62683 R25 2.63089 -0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05731 -0.00000 0.00000 0.00000 0.00000 2.05731 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 -0.00000 0.00000 -0.00000 -0.00000 2.60848 R30 2.62327 0.00000 0.00000 0.00000 0.00000 2.62327 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58624 -0.00000 0.00000 -0.00000 -0.00000 2.58624 R33 2.77128 0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61400 -0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00227 D104 -3.13401 -0.00000 0.00000 0.00000 0.00000 -3.13401 D105 3.14047 -0.00000 0.00000 -0.00000 -0.00000 3.14046 D106 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D107 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D108 -3.14141 0.00000 0.00000 -0.00000 -0.00000 -3.14141 D109 -0.00169 0.00000 0.00000 -0.00000 -0.00000 -0.00169 D110 -3.14041 -0.00000 0.00000 0.00000 0.00000 -3.14041 D111 3.13466 0.00000 0.00000 -0.00000 -0.00000 3.13466 D112 -0.00406 0.00000 0.00000 -0.00000 -0.00000 -0.00406 D113 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D114 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14099 D115 3.13998 -0.00000 0.00000 -0.00000 -0.00000 3.13998 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13898 0.00000 0.00000 -0.00000 -0.00000 3.13897 D120 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D121 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00142 0.00000 0.00000 -0.00000 -0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000240 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-1.111812D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746889 -1.564172 2.599589 2 9 0 -3.557581 -0.955793 1.729742 3 9 0 -6.923208 -0.957215 -1.512953 4 8 0 -0.782843 0.323464 -1.210072 5 7 0 -2.190881 1.985913 0.815873 6 7 0 1.565305 -1.041181 0.233474 7 7 0 -1.983105 2.729336 -0.291928 8 7 0 -3.806792 3.454490 0.811453 9 7 0 8.667525 0.760265 -1.745518 10 6 0 -1.504054 -0.181397 -0.113216 11 6 0 -0.862959 -1.542779 0.272708 12 6 0 -1.381201 0.814026 1.059943 13 6 0 -2.968626 -0.393991 -0.487101 14 6 0 -0.774581 -2.470510 -0.935692 15 6 0 0.493551 -1.360741 0.886899 16 6 0 -3.929621 -0.773387 0.442850 17 6 0 -3.407224 -0.212909 -1.795948 18 6 0 2.658492 -0.932445 1.061717 19 6 0 -5.260534 -0.969376 0.133616 20 6 0 -4.733940 -0.399049 -2.159542 21 6 0 -3.286678 2.421451 1.449939 22 6 0 2.399184 -1.179588 2.382585 23 6 0 -5.637098 -0.774495 -1.183069 24 6 0 3.955950 -0.572927 0.480371 25 6 0 -2.977206 3.597038 -0.246702 26 6 0 5.120929 -0.527779 1.253874 27 6 0 4.037534 -0.266550 -0.881952 28 6 0 6.333080 -0.184564 0.687833 29 6 0 5.244979 0.077283 -1.459714 30 6 0 6.401457 0.120447 -0.675817 31 6 0 7.651544 0.473588 -1.265716 32 1 0 -1.516174 -1.984550 1.025796 33 1 0 -0.338929 1.115941 1.145625 34 1 0 -1.705524 0.376910 1.999094 35 1 0 -0.101744 -2.047490 -1.677247 36 1 0 -1.756322 -2.606978 -1.386018 37 1 0 -0.393796 -3.444149 -0.632789 38 1 0 -1.027184 1.259495 -1.300526 39 1 0 -2.679526 0.075267 -2.539583 40 1 0 -5.971722 -1.259361 0.891320 41 1 0 -5.066877 -0.257700 -3.176741 42 1 0 -3.654037 1.967738 2.355127 43 1 0 3.073907 -1.158396 3.220848 44 1 0 -3.099271 4.356409 -1.000706 45 1 0 5.085757 -0.766943 2.307110 46 1 0 3.138001 -0.301515 -1.477872 47 1 0 7.227682 -0.153344 1.292467 48 1 0 5.299068 0.313030 -2.512647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433421 0.000000 3 F 8.724207 4.673598 0.000000 4 O 4.518492 4.240068 6.279806 0.000000 5 N 4.941178 3.369965 6.039897 2.975023 0.000000 6 N 2.557699 5.337609 8.666713 3.075692 4.859158 7 N 5.852174 4.488463 6.283803 2.841098 1.350211 8 N 7.008596 4.511758 5.880311 4.799392 2.183554 9 N 9.328420 12.824800 15.686771 9.475598 11.223543 10 C 3.786571 2.865861 5.650521 1.406457 2.456048 11 C 2.829566 3.119053 6.344926 2.384936 3.809209 12 C 3.543318 2.884010 6.361676 2.398260 1.445155 13 C 4.970114 2.361542 4.124113 2.411447 2.822512 14 C 3.954053 4.140530 6.358373 2.807427 4.993355 15 C 1.743236 4.157648 7.805795 2.977082 4.290841 16 C 5.210241 1.351952 3.580576 3.719872 3.282697 17 C 6.197041 3.606241 3.605027 2.741956 3.624351 18 C 2.533447 6.251909 9.921618 4.310582 5.665127 19 C 6.521038 2.334063 2.340048 4.850428 4.315319 20 C 7.351621 4.101257 2.350004 4.127310 4.583480 21 C 5.785892 3.399626 5.780871 4.212647 1.338844 22 C 1.710285 5.996611 10.106021 5.029080 5.791691 23 C 7.462398 3.583536 1.340257 4.976950 4.846859 24 C 3.971362 7.626314 11.066937 5.110506 6.666615 25 C 6.971969 4.997143 6.157560 4.057043 2.084010 26 C 4.692258 8.702079 12.365314 6.453694 7.744227 27 C 4.963194 8.061127 11.000593 4.867423 6.837350 28 C 6.063304 9.975247 13.459927 7.382174 8.796890 29 C 6.277350 9.419391 12.212198 6.038010 8.007070 30 C 6.748359 10.301817 13.394358 7.206997 8.918148 31 C 8.171126 11.690183 14.646901 8.435906 10.173174 32 H 2.788368 2.391908 6.061079 3.296029 4.032850 33 H 3.236668 3.872079 7.397212 2.524755 2.072514 34 H 3.184764 2.297556 6.429510 3.339602 2.055353 35 H 4.386923 4.974151 6.909997 2.510691 5.181552 36 H 4.820640 3.959660 5.425361 3.092913 5.111929 37 H 3.909443 4.667227 7.042212 3.831386 5.900315 38 H 5.131406 4.526912 6.302541 0.971617 2.522105 39 H 6.390553 4.478973 4.486515 2.329508 3.892098 40 H 6.939080 2.573554 2.603296 5.817702 4.983198 41 H 8.298960 5.180626 2.589107 4.749577 5.407968 42 H 5.648212 2.991228 5.848494 4.863953 2.123785 43 H 2.442464 6.800079 11.063076 6.058340 6.587001 44 H 7.925172 5.990399 6.566544 4.655569 3.121599 45 H 4.421186 8.664658 12.603345 6.928205 7.921582 46 H 4.892587 7.453032 10.082613 3.979363 6.236230 47 H 6.760154 10.823910 14.448678 8.405865 9.670207 48 H 7.097969 9.901919 12.328704 6.219843 8.365220 6 7 8 9 10 6 N 0.000000 7 N 5.204234 0.000000 8 N 7.028837 2.251474 0.000000 9 N 7.589674 10.928224 13.015588 0.000000 10 C 3.206304 2.955299 4.401964 10.344668 0.000000 11 C 2.479840 4.452472 5.824869 10.010363 1.553481 12 C 3.578651 2.420383 3.594063 10.433140 1.543458 13 C 4.636229 3.280932 4.147237 11.760780 1.526420 14 C 2.980771 5.377114 6.881311 10.012347 2.539417 15 C 1.295276 4.924651 6.456400 8.845459 2.526165 16 C 5.505430 4.074051 4.245692 12.877466 2.557936 17 C 5.434209 3.598193 4.517523 12.114007 2.540597 18 C 1.375815 6.065098 7.817143 6.845021 4.389912 19 C 6.826947 4.960151 4.705680 14.160283 3.846164 20 C 6.768999 4.565290 4.953401 13.457886 3.829750 21 C 6.083695 2.197315 1.321118 12.484929 3.520798 22 C 2.309370 6.452687 7.902992 7.752184 4.739270 23 C 7.345224 5.140295 5.021201 14.397711 4.310267 24 C 2.448551 6.839134 8.751564 5.378747 5.506113 25 C 6.509843 1.320299 1.352119 12.078638 4.057655 26 C 3.734603 7.966530 9.785623 4.820140 6.773427 27 C 2.820664 6.750670 8.845746 4.820468 5.595302 28 C 4.865379 8.866210 10.773811 3.501932 7.877967 29 C 4.202124 7.787317 9.924630 3.501710 6.886901 30 C 5.056140 8.789457 10.841410 2.586251 7.931250 31 C 6.448596 9.942993 12.020561 1.159574 9.251066 32 H 3.318619 4.916822 5.905594 10.905133 2.132805 33 H 3.018493 2.715311 4.196017 9.465803 2.150647 34 H 3.978281 3.295412 3.911179 11.034909 2.194118 35 H 2.728106 5.317583 7.084687 9.208053 2.809799 36 H 4.013437 5.452037 6.765701 10.960116 2.750838 37 H 3.219122 6.383886 7.831067 10.051010 3.485424 38 H 3.790418 2.022742 4.123673 9.717749 1.926987 39 H 5.191810 3.546976 4.890739 11.395409 2.708296 40 H 7.568827 5.763579 5.187841 15.011308 4.704377 41 H 7.498616 5.172444 5.592304 13.846243 4.699438 42 H 6.387216 3.221637 2.148650 13.042015 3.915856 43 H 3.348734 7.281993 8.627162 7.722344 5.747020 44 H 7.239851 2.096559 2.144287 12.326576 4.891220 45 H 4.094967 8.303479 9.956652 5.620073 7.044604 46 H 2.439095 6.067804 8.220628 5.636901 4.839978 47 H 5.828571 9.780529 11.619272 3.483845 8.844204 48 H 4.828669 7.987500 10.189951 3.483534 7.230780 11 12 13 14 15 11 C 0.000000 12 C 2.538276 0.000000 13 C 2.516120 2.524395 0.000000 14 C 1.526016 3.890851 3.054013 0.000000 15 C 1.500162 2.876500 3.848266 2.482254 0.000000 16 C 3.166280 3.065147 1.390058 3.838604 4.484039 17 C 3.538528 3.649038 1.392207 3.573180 4.871471 18 C 3.660008 4.401055 5.861163 4.259258 2.213813 19 C 4.436981 4.368961 2.443194 4.849803 5.816364 20 C 4.712585 4.803904 2.431752 4.633064 6.126362 21 C 4.793267 2.523242 3.432200 5.994426 5.376999 22 C 3.901931 4.473834 6.137235 4.769720 2.429266 23 C 5.049946 5.066277 2.783864 5.155747 6.497177 24 C 4.919921 5.544793 6.994125 5.289989 3.574091 25 C 5.581895 3.464060 3.998272 6.491641 6.157173 26 C 6.148156 6.641969 8.275856 6.582207 4.716050 27 C 5.193922 5.856731 7.018435 5.293088 4.109246 28 C 7.334852 7.787540 9.377957 7.640696 5.960128 29 C 6.552311 7.127252 8.284406 6.557511 5.490954 30 C 7.512506 8.003979 9.386092 7.633879 6.288033 31 C 8.884213 9.333546 10.683957 8.931753 7.696452 32 H 1.090410 2.802037 2.632176 2.152569 2.108892 33 H 2.846995 1.088497 3.443980 4.169449 2.625627 34 H 2.715793 1.085477 2.893248 4.193736 3.015351 35 H 2.153254 4.161429 3.517033 1.086995 2.720449 36 H 2.163791 4.222169 2.678628 1.088683 3.432373 37 H 2.157602 4.687469 3.994301 1.088449 2.727164 38 H 3.217884 2.428082 2.676728 3.756308 3.736723 39 H 3.718464 3.897179 2.125198 3.561217 4.885828 40 H 5.153879 5.039866 3.415772 5.640490 6.466069 41 H 5.587759 5.716843 3.414000 5.323780 6.974828 42 H 4.944726 2.859079 3.758432 6.230473 5.516969 43 H 4.933375 5.329911 7.130597 5.814579 3.485183 44 H 6.436078 4.443705 4.779871 7.212159 7.011222 45 H 6.334661 6.773215 8.533451 6.910967 4.843341 46 H 4.540148 5.301709 6.187170 4.506307 3.702326 47 H 8.272177 8.666184 10.353235 8.623814 6.853526 48 H 7.012332 7.592127 8.541515 6.864699 6.119756 16 17 18 19 20 16 C 0.000000 17 C 2.366274 0.000000 18 C 6.619027 6.743655 0.000000 19 C 1.380350 2.780327 7.973312 0.000000 20 C 2.749455 1.388173 8.081403 2.420981 0.000000 21 C 3.410952 4.182124 6.836986 4.138420 4.803971 22 C 6.631843 7.218655 1.368580 7.985821 8.492445 23 C 2.357773 2.379777 8.595395 1.383271 1.382083 24 C 7.888207 7.715411 1.466497 9.231521 9.083698 25 C 4.525836 4.135308 7.347739 5.119606 4.765898 26 C 9.090134 9.062558 2.502854 10.451065 10.430073 27 C 8.092437 7.500845 2.474474 9.379734 8.865018 28 C 10.282498 10.052039 3.768516 11.633356 11.429457 29 C 9.408329 8.663595 3.750610 10.677078 10.014763 30 C 10.429838 9.878058 4.258801 11.740738 11.245816 31 C 11.772745 11.092735 5.685458 13.067594 12.448318 32 H 2.762511 3.831060 4.305352 3.980803 4.797312 33 H 4.117829 4.453440 3.631454 5.440120 5.703985 34 H 2.948166 4.200716 4.651636 4.234453 5.202660 35 H 4.557498 3.782324 4.045263 5.572671 4.940365 36 H 3.380835 2.936850 5.318463 4.155783 3.786753 37 H 4.559827 4.568873 4.300752 5.513349 5.517287 38 H 3.949190 2.842183 4.895815 4.994585 4.150749 39 H 3.343331 1.079621 6.517613 3.859906 2.142434 40 H 2.146503 3.859161 8.638084 1.078886 3.402940 41 H 3.828933 2.159408 8.837484 3.391526 1.079593 42 H 3.353582 4.695483 7.066257 4.017783 5.210577 43 H 7.544197 8.250288 2.210310 8.889861 9.512501 44 H 5.393343 4.648216 8.085629 5.858475 5.160371 45 H 9.206114 9.448426 2.733132 10.574062 10.794108 46 H 7.339149 6.553548 2.660360 8.577780 7.902002 47 H 11.206771 11.074434 4.640878 12.568388 12.452194 48 H 9.751100 8.751559 4.615184 10.961407 10.064442 21 22 23 24 25 21 C 0.000000 22 C 6.794582 0.000000 23 C 4.761437 8.801126 0.000000 24 C 7.896962 2.531792 9.738287 0.000000 25 C 2.087192 7.657342 5.202126 8.123170 0.000000 26 C 8.912028 3.017737 11.033345 1.399114 9.211169 27 C 8.142920 3.764974 9.692635 1.398731 8.033519 28 C 9.995592 4.397476 12.129858 2.417564 10.092338 29 C 9.313988 4.943837 10.918867 2.418325 9.025763 30 C 10.182014 5.202124 12.082426 2.792497 10.011500 31 C 11.437379 6.605329 13.347379 4.219174 11.124956 32 H 4.767329 4.221241 4.829630 5.677527 5.908299 33 H 3.238238 3.781110 6.088280 4.662705 3.880067 34 H 2.642303 4.406630 5.187405 5.938097 4.126742 35 H 6.316211 4.846661 5.701304 4.826441 6.494262 36 H 5.972415 5.788613 4.296464 6.344354 6.424828 37 H 6.863802 4.692702 5.909490 5.329478 7.510086 38 H 3.744397 5.590567 5.040061 5.600089 3.221372 39 H 4.667922 7.183015 3.362953 7.319141 4.212931 40 H 4.590196 8.503076 2.156423 9.959857 5.817803 41 H 5.634991 9.354039 2.137044 9.740906 5.273600 42 H 1.077114 6.822602 4.896040 8.239028 3.143603 43 H 7.510556 1.076283 9.768494 2.937854 8.441210 44 H 3.128074 8.504524 5.727129 8.733160 1.077064 45 H 8.999903 2.719125 11.276569 2.156636 9.517229 46 H 7.567239 4.027405 8.792780 2.139492 7.355966 47 H 10.826178 5.055287 13.115513 3.397025 10.980626 48 H 9.688268 5.882221 11.070240 3.398094 9.187813 26 27 28 29 30 26 C 0.000000 27 C 2.409096 0.000000 28 C 1.381126 2.782172 0.000000 29 C 2.782993 1.382010 2.421670 0.000000 30 C 2.404923 2.404244 1.399017 1.397783 0.000000 31 C 3.708784 3.708928 2.447011 2.446681 1.426677 32 H 6.798922 6.118390 8.060085 7.492803 8.367519 33 H 5.702945 5.017547 6.812972 6.248730 7.052762 34 H 6.926346 6.457335 8.164179 7.769338 8.540729 35 H 6.178779 4.575791 7.104299 5.757554 6.927801 36 H 7.654324 6.269007 8.695250 7.498593 8.630909 37 H 6.517431 5.458562 7.590771 6.699259 7.673568 38 H 6.893374 5.306165 7.759663 6.384591 7.541379 39 H 8.694889 6.927011 9.576576 7.997744 9.270379 40 H 11.122660 10.213490 12.353330 11.538126 12.548121 41 H 11.112816 9.389165 12.037413 10.459195 11.743947 42 H 9.189145 8.638923 10.351559 9.865055 10.663585 43 H 2.908085 4.307776 4.241076 5.305479 5.281290 44 H 9.823956 8.504107 10.603813 9.388723 10.407341 45 H 1.080621 3.394007 2.125333 3.863551 3.378814 46 H 3.383140 1.079584 3.861669 2.140835 3.386959 47 H 2.140117 3.862378 1.080218 3.399824 2.152151 48 H 3.863337 2.141622 3.399978 1.080356 2.150882 31 32 33 34 35 31 C 0.000000 32 H 9.764247 0.000000 33 H 8.371071 3.318631 0.000000 34 H 9.910754 2.561183 1.772613 0.000000 35 H 8.163251 3.051395 4.246428 4.686716 0.000000 36 H 9.900116 2.502386 4.719994 4.512777 1.770725 37 H 8.970883 2.478117 4.894914 4.821611 1.768288 38 H 8.714309 4.021780 2.545183 3.482325 3.454636 39 H 10.416929 4.278804 4.488001 4.651802 3.448867 40 H 13.901413 4.516181 6.118422 4.701595 6.455643 41 H 12.881965 5.766352 6.551582 6.204087 5.486746 42 H 11.964913 4.685953 3.630206 2.540510 6.708269 43 H 6.614180 5.154574 4.596369 5.166508 5.904793 44 H 11.433571 6.842563 4.767269 5.174721 7.103013 45 H 4.570258 6.834459 5.858457 6.893821 6.665213 46 H 4.584525 5.546378 4.580497 6.000774 3.685665 47 H 2.667770 8.937531 7.673738 8.976785 8.131881 48 H 2.667351 8.015421 6.768650 8.332118 5.953043 36 37 38 39 40 36 H 0.000000 37 H 1.767678 0.000000 38 H 3.935551 4.792841 0.000000 39 H 3.062263 4.609416 2.380734 0.000000 40 H 4.977142 6.181381 5.966346 4.938713 0.000000 41 H 4.436843 6.201841 4.705441 2.493247 4.286163 42 H 6.206893 6.988944 4.556946 5.337538 4.234213 43 H 6.830279 5.665699 6.565666 8.234469 9.341322 44 H 7.102165 8.264603 3.738223 4.568644 6.585409 45 H 7.989929 6.770224 7.381703 9.192354 11.158619 46 H 5.410914 4.802489 4.451626 5.925607 9.461374 47 H 9.690559 8.521910 8.767129 10.624955 13.251735 48 H 7.718436 7.075235 6.510491 7.982181 11.878136 41 42 43 44 45 41 H 0.000000 42 H 6.127827 0.000000 43 H 10.392919 7.469097 0.000000 44 H 5.467779 4.156337 9.292078 0.000000 45 H 11.550235 9.157771 2.244034 10.207108 0.000000 46 H 8.379027 8.122386 4.776643 7.799198 4.282110 47 H 13.082083 11.137327 4.688564 11.499673 2.448234 48 H 10.402863 10.324309 6.323716 9.442826 4.943875 46 47 48 46 H 0.000000 47 H 4.941885 0.000000 48 H 2.473587 4.291381 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900894 0.0620268 0.0603178 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3742203629 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3344044819 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125083.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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2422. Iteration 1 A*A^-1 deviation from orthogonality is 3.24D-15 for 1612 988. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 369. Iteration 1 A^-1*A deviation from orthogonality is 3.26D-15 for 1457 486. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55927188 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 0.000000495 -0.000003243 -0.000001927 2 9 0.000000397 -0.000003356 -0.000000842 3 9 0.000000081 0.000000022 -0.000000557 4 8 -0.000000211 0.000001381 0.000000577 5 7 -0.000000526 -0.000001748 0.000003146 6 7 0.000000186 0.000000063 -0.000001146 7 7 -0.000000773 0.000000035 0.000003708 8 7 -0.000000797 -0.000002320 0.000005060 9 7 -0.000000405 0.000004792 0.000000383 10 6 0.000000020 -0.000000304 0.000000034 11 6 0.000000518 -0.000000677 -0.000001774 12 6 -0.000000055 -0.000002026 0.000001326 13 6 0.000000112 -0.000000172 -0.000000128 14 6 0.000000600 0.000001081 -0.000003080 15 6 0.000000685 -0.000000947 -0.000001904 16 6 0.000000252 -0.000001725 -0.000000402 17 6 -0.000000164 0.000001446 0.000000042 18 6 0.000000332 -0.000000602 -0.000001645 19 6 0.000000152 -0.000001716 -0.000000736 20 6 -0.000000117 0.000001519 -0.000000004 21 6 -0.000000864 -0.000002716 0.000003547 22 6 0.000000507 -0.000002495 -0.000001680 23 6 0.000000159 -0.000000050 -0.000000346 24 6 0.000000110 0.000000464 -0.000000999 25 6 -0.000001155 -0.000000551 0.000005291 26 6 0.000000203 -0.000000187 -0.000001060 27 6 -0.000000013 0.000002317 -0.000000570 28 6 0.000000082 0.000000904 -0.000000710 29 6 -0.000000154 0.000003428 -0.000000166 30 6 -0.000000141 0.000002739 -0.000000342 31 6 -0.000000306 0.000003858 0.000000077 32 1 0.000000627 -0.000001834 -0.000002376 33 1 -0.000000207 -0.000001616 0.000001639 34 1 0.000000010 -0.000003145 0.000000807 35 1 0.000000389 0.000002181 -0.000002568 36 1 0.000000571 0.000001326 -0.000003200 37 1 0.000000894 0.000000728 -0.000004426 38 1 -0.000000530 0.000001436 0.000001930 39 1 -0.000000255 0.000002628 0.000000461 40 1 0.000000439 -0.000002913 -0.000001000 41 1 -0.000000236 0.000002777 0.000000258 42 1 -0.000000384 -0.000004185 0.000003078 43 1 0.000000648 -0.000003407 -0.000001578 44 1 -0.000001352 0.000000393 0.000006257 45 1 0.000000406 -0.000001627 -0.000001308 46 1 -0.000000027 0.000002860 -0.000000529 47 1 0.000000141 0.000000346 -0.000000695 48 1 -0.000000343 0.000004840 0.000000078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006257 RMS 0.000001821 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 0.000000051 Search for a local minimum. Step number 98 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 98 DE= 1.68D-11 DEPred=-1.11D-11 R=-1.51D+00 Trust test=-1.51D+00 RLast= 9.94D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00102 0.00201 0.00319 0.00391 0.00633 Eigenvalues --- 0.00836 0.00997 0.01285 0.01460 0.01611 Eigenvalues --- 0.01783 0.01874 0.01960 0.02122 0.02128 Eigenvalues --- 0.02181 0.02190 0.02202 0.02231 0.02236 Eigenvalues --- 0.02243 0.02247 0.02256 0.02283 0.02287 Eigenvalues --- 0.02308 0.02316 0.02321 0.02335 0.02512 Eigenvalues --- 0.02546 0.02615 0.03273 0.03358 0.04034 Eigenvalues --- 0.04881 0.05009 0.05234 0.05422 0.05671 Eigenvalues --- 0.05703 0.05750 0.06028 0.06555 0.06684 Eigenvalues --- 0.07659 0.08287 0.08602 0.09442 0.12535 Eigenvalues --- 0.14643 0.15371 0.15575 0.15987 0.15991 Eigenvalues --- 0.15999 0.16002 0.16005 0.16007 0.16020 Eigenvalues --- 0.16037 0.16062 0.16106 0.16553 0.17308 Eigenvalues --- 0.18155 0.20033 0.20545 0.21835 0.22197 Eigenvalues --- 0.22598 0.22869 0.23114 0.23990 0.24120 Eigenvalues --- 0.24360 0.24738 0.24775 0.24972 0.25083 Eigenvalues --- 0.25282 0.25879 0.26859 0.27125 0.27996 Eigenvalues --- 0.28854 0.29491 0.29916 0.30700 0.32042 Eigenvalues --- 0.33295 0.33924 0.34347 0.34712 0.34964 Eigenvalues --- 0.35030 0.35079 0.35407 0.35567 0.35900 Eigenvalues --- 0.35938 0.35966 0.35989 0.36039 0.36066 Eigenvalues --- 0.36152 0.36343 0.36513 0.36522 0.36991 Eigenvalues --- 0.37678 0.41831 0.42352 0.42927 0.43145 Eigenvalues --- 0.43566 0.45082 0.45452 0.46503 0.46751 Eigenvalues --- 0.47109 0.47440 0.47989 0.48289 0.48397 Eigenvalues --- 0.48743 0.49842 0.50310 0.52041 0.52828 Eigenvalues --- 0.53639 0.53948 0.56153 0.57490 0.61880 Eigenvalues --- 0.65502 0.66436 1.28798 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-3.98129578D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.38234 0.61766 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002578 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29424 0.00000 0.00000 -0.00000 0.00000 3.29424 R2 3.23197 0.00000 0.00000 -0.00000 -0.00000 3.23197 R3 2.55482 -0.00000 0.00000 0.00000 0.00000 2.55482 R4 2.53272 0.00000 0.00000 0.00000 0.00000 2.53272 R5 2.65782 0.00000 0.00000 0.00000 0.00000 2.65782 R6 1.83609 0.00000 -0.00000 -0.00000 -0.00000 1.83609 R7 2.55153 0.00000 0.00000 -0.00000 0.00000 2.55153 R8 2.73095 0.00000 0.00000 -0.00000 0.00000 2.73095 R9 2.53005 0.00000 0.00000 -0.00000 0.00000 2.53005 R10 2.44772 -0.00000 -0.00000 0.00000 -0.00000 2.44772 R11 2.59991 -0.00000 -0.00000 0.00000 0.00000 2.59991 R12 2.49500 -0.00000 -0.00000 -0.00000 -0.00000 2.49500 R13 2.49655 -0.00000 -0.00000 0.00000 -0.00000 2.49655 R14 2.55514 -0.00000 -0.00000 0.00000 0.00000 2.55514 R15 2.19128 -0.00000 0.00000 -0.00000 -0.00000 2.19128 R16 2.93565 0.00000 0.00000 -0.00000 0.00000 2.93565 R17 2.91671 -0.00000 -0.00000 -0.00000 -0.00000 2.91671 R18 2.88452 -0.00000 -0.00000 -0.00000 -0.00000 2.88452 R19 2.88375 -0.00000 -0.00000 0.00000 -0.00000 2.88375 R20 2.83490 -0.00000 -0.00000 -0.00000 -0.00000 2.83490 R21 2.06058 0.00000 -0.00000 0.00000 -0.00000 2.06058 R22 2.05696 0.00000 0.00000 -0.00000 0.00000 2.05696 R23 2.05125 0.00000 0.00000 -0.00000 -0.00000 2.05125 R24 2.62683 0.00000 0.00000 -0.00000 0.00000 2.62683 R25 2.63089 0.00000 0.00000 -0.00000 0.00000 2.63089 R26 2.05412 -0.00000 -0.00000 -0.00000 -0.00000 2.05412 R27 2.05731 0.00000 -0.00000 0.00000 -0.00000 2.05731 R28 2.05687 -0.00000 -0.00000 0.00000 -0.00000 2.05687 R29 2.60848 0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62327 -0.00000 -0.00000 0.00000 -0.00000 2.62327 R31 2.04019 0.00000 0.00000 -0.00000 0.00000 2.04019 R32 2.58624 0.00000 0.00000 0.00000 0.00000 2.58624 R33 2.77128 -0.00000 -0.00000 0.00000 0.00000 2.77128 R34 2.61400 0.00000 -0.00000 -0.00000 -0.00000 2.61400 R35 2.03880 -0.00000 -0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 0.00000 -0.00000 0.00000 0.00000 2.61176 R37 2.04013 -0.00000 -0.00000 0.00000 -0.00000 2.04013 R38 2.03545 -0.00000 0.00000 -0.00000 0.00000 2.03545 R39 2.03388 0.00000 0.00000 -0.00000 0.00000 2.03388 R40 2.64394 -0.00000 0.00000 0.00000 0.00000 2.64394 R41 2.64322 -0.00000 -0.00000 0.00000 -0.00000 2.64322 R42 2.03536 -0.00000 -0.00000 0.00000 -0.00000 2.03536 R43 2.60995 0.00000 -0.00000 -0.00000 -0.00000 2.60995 R44 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R45 2.61162 -0.00000 -0.00000 0.00000 0.00000 2.61162 R46 2.04012 -0.00000 -0.00000 -0.00000 -0.00000 2.04012 R47 2.64376 -0.00000 -0.00000 -0.00000 -0.00000 2.64376 R48 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64143 -0.00000 -0.00000 -0.00000 -0.00000 2.64143 R50 2.04158 -0.00000 -0.00000 0.00000 -0.00000 2.04158 R51 2.69603 -0.00000 -0.00000 0.00000 -0.00000 2.69603 A1 1.56030 -0.00000 -0.00000 0.00000 -0.00000 1.56030 A2 1.86446 -0.00000 0.00000 -0.00000 0.00000 1.86446 A3 2.09305 0.00000 -0.00000 0.00000 -0.00000 2.09305 A4 1.91283 -0.00000 -0.00000 0.00000 -0.00000 1.91283 A5 2.26839 0.00000 0.00000 -0.00000 0.00000 2.26839 A6 1.95332 0.00000 0.00000 -0.00000 0.00000 1.95332 A7 1.79044 -0.00000 -0.00000 0.00000 -0.00000 1.79044 A8 1.79170 0.00000 0.00000 -0.00000 0.00000 1.79170 A9 1.87202 0.00000 -0.00000 -0.00000 -0.00000 1.87202 A10 1.89700 0.00000 0.00000 -0.00000 -0.00000 1.89700 A11 1.92941 -0.00000 0.00000 -0.00000 0.00000 1.92941 A12 1.92145 -0.00000 0.00000 -0.00000 0.00000 1.92145 A13 1.91214 0.00000 0.00000 0.00000 0.00000 1.91215 A14 1.93090 -0.00000 -0.00000 0.00000 -0.00000 1.93090 A15 1.93901 0.00000 -0.00000 0.00000 -0.00000 1.93901 A16 1.94823 -0.00000 -0.00000 -0.00000 -0.00000 1.94823 A17 1.85396 -0.00000 0.00000 0.00000 0.00000 1.85396 A18 1.92368 0.00000 0.00000 0.00000 0.00000 1.92368 A19 1.91271 -0.00000 -0.00000 -0.00000 -0.00000 1.91271 A20 1.88398 0.00000 0.00000 -0.00000 0.00000 1.88398 A21 1.92838 -0.00000 -0.00000 0.00000 -0.00000 1.92838 A22 1.90165 0.00000 -0.00000 0.00000 -0.00000 1.90165 A23 1.88102 -0.00000 -0.00000 -0.00000 -0.00000 1.88102 A24 1.89118 0.00000 0.00000 -0.00000 0.00000 1.89118 A25 1.95426 -0.00000 -0.00000 0.00000 -0.00000 1.95426 A26 1.90677 0.00000 0.00000 -0.00000 0.00000 1.90677 A27 2.13823 -0.00000 0.00000 -0.00000 -0.00000 2.13823 A28 2.11114 -0.00000 -0.00000 0.00000 0.00000 2.11114 A29 2.03381 0.00000 0.00000 0.00000 0.00000 2.03381 A30 1.91715 0.00000 0.00000 0.00000 0.00000 1.91715 A31 1.93000 0.00000 -0.00000 -0.00000 -0.00000 1.93000 A32 1.92166 0.00000 0.00000 0.00000 0.00000 1.92166 A33 1.90157 -0.00000 0.00000 -0.00000 -0.00000 1.90157 A34 1.89802 -0.00000 -0.00000 0.00000 -0.00000 1.89802 A35 1.89490 -0.00000 -0.00000 -0.00000 -0.00000 1.89490 A36 1.98687 0.00000 -0.00000 0.00000 -0.00000 1.98687 A37 2.11705 -0.00000 -0.00000 -0.00000 -0.00000 2.11705 A38 2.17925 -0.00000 0.00000 0.00000 0.00000 2.17925 A39 2.07531 0.00000 0.00000 -0.00000 0.00000 2.07531 A40 2.04814 0.00000 -0.00000 -0.00000 -0.00000 2.04814 A41 2.15970 -0.00000 -0.00000 0.00000 -0.00000 2.15970 A42 2.12927 -0.00000 -0.00000 -0.00000 -0.00000 2.12927 A43 2.06000 0.00000 0.00000 0.00000 0.00000 2.06000 A44 2.09390 0.00000 0.00000 -0.00000 -0.00000 2.09390 A45 2.00005 -0.00000 -0.00000 -0.00000 -0.00000 2.00005 A46 2.07569 0.00000 0.00000 -0.00000 0.00000 2.07569 A47 2.20744 0.00000 -0.00000 0.00000 -0.00000 2.20744 A48 2.04397 -0.00000 -0.00000 -0.00000 -0.00000 2.04397 A49 2.11345 -0.00000 -0.00000 -0.00000 -0.00000 2.11345 A50 2.12576 0.00000 0.00000 0.00000 0.00000 2.12576 A51 2.06680 0.00000 0.00000 -0.00000 0.00000 2.06680 A52 2.12230 -0.00000 0.00000 0.00000 0.00000 2.12230 A53 2.09408 -0.00000 -0.00000 -0.00000 -0.00000 2.09408 A54 1.92593 0.00000 0.00000 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-3.14099 -0.00000 -0.00000 -0.00000 -0.00000 -3.14099 D115 3.13998 0.00000 0.00000 -0.00000 0.00000 3.13998 D116 -0.00103 0.00000 -0.00000 -0.00000 -0.00000 -0.00103 D117 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D118 -3.13993 0.00000 0.00000 -0.00000 0.00000 -3.13993 D119 3.13897 -0.00000 0.00000 0.00000 0.00000 3.13898 D120 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D121 0.00059 -0.00000 -0.00000 0.00000 -0.00000 0.00059 D122 3.14076 -0.00000 -0.00000 0.00000 -0.00000 3.14076 D123 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D124 -0.00142 -0.00000 0.00000 0.00000 0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000162 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.514294D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746891 -1.564146 2.599589 2 9 0 -3.557584 -0.955815 1.729734 3 9 0 -6.923202 -0.957222 -1.512970 4 8 0 -0.782844 0.323482 -1.210060 5 7 0 -2.190897 1.985912 0.815889 6 7 0 1.565310 -1.041177 0.233471 7 7 0 -1.983117 2.729344 -0.291904 8 7 0 -3.806818 3.454479 0.811468 9 7 0 8.667541 0.760221 -1.745529 10 6 0 -1.504056 -0.181389 -0.113210 11 6 0 -0.862955 -1.542771 0.272707 12 6 0 -1.381213 0.814026 1.059956 13 6 0 -2.968626 -0.393988 -0.487101 14 6 0 -0.774575 -2.470495 -0.935698 15 6 0 0.493554 -1.360730 0.886898 16 6 0 -3.929621 -0.773398 0.442844 17 6 0 -3.407221 -0.212894 -1.795948 18 6 0 2.658496 -0.932434 1.061714 19 6 0 -5.260532 -0.969392 0.133604 20 6 0 -4.733936 -0.399037 -2.159547 21 6 0 -3.286702 2.421438 1.449950 22 6 0 2.399186 -1.179566 2.382584 23 6 0 -5.637094 -0.774499 -1.183081 24 6 0 3.955956 -0.572926 0.480367 25 6 0 -2.977224 3.597040 -0.246680 26 6 0 5.120929 -0.527747 1.253877 27 6 0 4.037548 -0.266591 -0.881966 28 6 0 6.333082 -0.184543 0.687834 29 6 0 5.244996 0.077230 -1.459729 30 6 0 6.401468 0.120425 -0.675826 31 6 0 7.651557 0.473553 -1.265726 32 1 0 -1.516168 -1.984549 1.025793 33 1 0 -0.338943 1.115946 1.145644 34 1 0 -1.705538 0.376904 1.999102 35 1 0 -0.101742 -2.047468 -1.677252 36 1 0 -1.756316 -2.606967 -1.386022 37 1 0 -0.393784 -3.444133 -0.632801 38 1 0 -1.027188 1.259513 -1.300507 39 1 0 -2.679523 0.075294 -2.539578 40 1 0 -5.971721 -1.259388 0.891303 41 1 0 -5.066871 -0.257679 -3.176745 42 1 0 -3.654065 1.967716 2.355132 43 1 0 3.073908 -1.158369 3.220847 44 1 0 -3.099288 4.356416 -1.000679 45 1 0 5.085750 -0.766877 2.307120 46 1 0 3.138020 -0.301579 -1.477891 47 1 0 7.227680 -0.153299 1.292474 48 1 0 5.299091 0.312945 -2.512669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433421 0.000000 3 F 8.724209 4.673598 0.000000 4 O 4.518480 4.240068 6.279806 0.000000 5 N 4.941163 3.369971 6.039895 2.975022 0.000000 6 N 2.557699 5.337615 8.666714 3.075695 4.859173 7 N 5.852157 4.488471 6.283805 2.841098 1.350211 8 N 7.008583 4.511765 5.880303 4.799389 2.183554 9 N 9.328421 12.824816 15.686776 9.475612 11.223585 10 C 3.786563 2.865861 5.650521 1.406457 2.456048 11 C 2.829566 3.119050 6.344928 2.384935 3.809210 12 C 3.543304 2.884013 6.361675 2.398260 1.445155 13 C 4.970110 2.361542 4.124113 2.411447 2.822511 14 C 3.954059 4.140522 6.358369 2.807428 4.993355 15 C 1.743236 4.157650 7.805797 2.977078 4.290843 16 C 5.210240 1.351952 3.580576 3.719872 3.282700 17 C 6.197038 3.606241 3.605027 2.741956 3.624346 18 C 2.533447 6.251916 9.921620 4.310580 5.665138 19 C 6.521039 2.334063 2.340048 4.850428 4.315321 20 C 7.351620 4.101257 2.350004 4.127310 4.583475 21 C 5.785881 3.399631 5.780862 4.212645 1.338844 22 C 1.710285 5.996615 10.106023 5.029072 5.791688 23 C 7.462399 3.583536 1.340257 4.976950 4.846857 24 C 3.971363 7.626323 11.066940 5.110510 6.666635 25 C 6.971952 4.997151 6.157559 4.057041 2.084010 26 C 4.692257 8.702084 12.365314 6.453690 7.744231 27 C 4.963195 8.061144 11.000599 4.867444 6.837398 28 C 6.063304 9.975255 13.459927 7.382174 8.796903 29 C 6.277351 9.419409 12.212205 6.038031 8.007122 30 C 6.748360 10.301831 13.394363 7.207008 8.918183 31 C 8.171126 11.690198 14.646906 8.435920 10.173213 32 H 2.788370 2.391904 6.061084 3.296030 4.032850 33 H 3.236647 3.872081 7.397211 2.524756 2.072514 34 H 3.184755 2.297558 6.429507 3.339602 2.055353 35 H 4.386930 4.974144 6.909989 2.510692 5.181551 36 H 4.820645 3.959648 5.425356 3.092918 5.111928 37 H 3.909455 4.667219 7.042211 3.831387 5.900315 38 H 5.131390 4.526914 6.302542 0.971617 2.522104 39 H 6.390549 4.478974 4.486515 2.329508 3.892091 40 H 6.939082 2.573554 2.603296 5.817702 4.983201 41 H 8.298959 5.180626 2.589107 4.749577 5.407962 42 H 5.648205 2.991231 5.848481 4.863950 2.123785 43 H 2.442463 6.800084 11.063078 6.058330 6.586995 44 H 7.925154 5.990408 6.566545 4.655567 3.121599 45 H 4.421185 8.664658 12.603343 6.928191 7.921566 46 H 4.892589 7.453053 10.082623 3.979398 6.236297 47 H 6.760153 10.823916 14.448677 8.405860 9.670209 48 H 7.097970 9.901941 12.328713 6.219874 8.365288 6 7 8 9 10 6 N 0.000000 7 N 5.204246 0.000000 8 N 7.028851 2.251474 0.000000 9 N 7.589675 10.928266 13.015640 0.000000 10 C 3.206311 2.955300 4.401963 10.344683 0.000000 11 C 2.479840 4.452473 5.824869 10.010364 1.553481 12 C 3.578666 2.420383 3.594063 10.433173 1.543458 13 C 4.636232 3.280935 4.147233 11.760791 1.526420 14 C 2.980766 5.377116 6.881308 10.012337 2.539416 15 C 1.295276 4.924651 6.456402 8.845460 2.526165 16 C 5.505434 4.074057 4.245693 12.877478 2.557936 17 C 5.434212 3.598191 4.517511 12.114015 2.540597 18 C 1.375815 6.065103 7.817155 6.845021 4.389915 19 C 6.826950 4.960157 4.705679 14.160294 3.846164 20 C 6.769000 4.565288 4.953388 13.457892 3.829750 21 C 6.083711 2.197315 1.321118 12.484977 3.520796 22 C 2.309370 6.452678 7.902991 7.752184 4.739266 23 C 7.345226 5.140297 5.021193 14.397718 4.310267 24 C 2.448552 6.839151 8.751587 5.378747 5.506121 25 C 6.509855 1.320299 1.352119 12.078685 4.057655 26 C 3.734604 7.966527 9.785628 4.820140 6.773427 27 C 2.820664 6.750719 8.845799 4.820468 5.595321 28 C 4.865380 8.866217 10.773827 3.501932 7.877971 29 C 4.202124 7.787370 9.924690 3.501710 6.886922 30 C 5.056141 8.789489 10.841451 2.586251 7.931263 31 C 6.448597 9.943031 12.020608 1.159574 9.251081 32 H 3.318618 4.916823 5.905593 10.905132 2.132806 33 H 3.018512 2.715310 4.196018 9.465842 2.150647 34 H 3.978298 3.295412 3.911179 11.034943 2.194117 35 H 2.728103 5.317584 7.084683 9.208045 2.809798 36 H 4.013434 5.452040 6.765696 10.960109 2.750838 37 H 3.219111 6.383887 7.831064 10.050988 3.485424 38 H 3.790423 2.022742 4.123670 9.717772 1.926987 39 H 5.191812 3.546971 4.890725 11.395416 2.708296 40 H 7.568830 5.763586 5.187843 15.011319 4.704377 41 H 7.498617 5.172441 5.592288 13.846247 4.699438 42 H 6.387234 3.221637 2.148650 13.042064 3.915853 43 H 3.348734 7.281981 8.627159 7.722345 5.747016 44 H 7.239862 2.096559 2.144287 12.326625 4.891221 45 H 4.094968 8.303456 9.956636 5.620072 7.044597 46 H 2.439095 6.067875 8.220700 5.636901 4.840007 47 H 5.828572 9.780525 11.619276 3.483845 8.844204 48 H 4.828670 7.987574 10.190029 3.483535 7.230807 11 12 13 14 15 11 C 0.000000 12 C 2.538276 0.000000 13 C 2.516120 2.524394 0.000000 14 C 1.526016 3.890852 3.054011 0.000000 15 C 1.500162 2.876503 3.848267 2.482254 0.000000 16 C 3.166279 3.065147 1.390058 3.838597 4.484041 17 C 3.538530 3.649035 1.392207 3.573181 4.871472 18 C 3.660008 4.401066 5.861165 4.259256 2.213813 19 C 4.436981 4.368962 2.443194 4.849797 5.816366 20 C 4.712587 4.803901 2.431752 4.633064 6.126363 21 C 4.793266 2.523243 3.432195 5.994423 5.377003 22 C 3.901931 4.473832 6.137233 4.769722 2.429266 23 C 5.049947 5.066275 2.783863 5.155743 6.497178 24 C 4.919921 5.544812 6.994130 5.289984 3.574091 25 C 5.581895 3.464060 3.998272 6.491640 6.157173 26 C 6.148157 6.641974 8.275856 6.582209 4.716050 27 C 5.193923 5.856771 7.018449 5.293072 4.109247 28 C 7.334853 7.787553 9.377959 7.640695 5.960128 29 C 6.552312 7.127294 8.284421 6.557495 5.490954 30 C 7.512507 8.004008 9.386101 7.633871 6.288033 31 C 8.884214 9.333577 10.683968 8.931744 7.696453 32 H 1.090410 2.802035 2.632179 2.152568 2.108892 33 H 2.846996 1.088497 3.443979 4.169451 2.625629 34 H 2.715794 1.085477 2.893246 4.193736 3.015357 35 H 2.153254 4.161431 3.517027 1.086995 2.720450 36 H 2.163790 4.222168 2.678625 1.088683 3.432373 37 H 2.157602 4.687469 3.994300 1.088448 2.727164 38 H 3.217883 2.428082 2.676729 3.756310 3.736720 39 H 3.718467 3.897176 2.125198 3.561222 4.885829 40 H 5.153878 5.039867 3.415772 5.640482 6.466071 41 H 5.587762 5.716840 3.414000 5.323782 6.974829 42 H 4.944725 2.859080 3.758425 6.230469 5.516975 43 H 4.933375 5.329906 7.130595 5.814582 3.485183 44 H 6.436078 4.443706 4.779871 7.212158 7.011221 45 H 6.334662 6.773204 8.533446 6.910977 4.843342 46 H 4.540149 5.301765 6.187191 4.506281 3.702327 47 H 8.272178 8.666189 10.353235 8.623818 6.853527 48 H 7.012332 7.592180 8.541535 6.864677 6.119756 16 17 18 19 20 16 C 0.000000 17 C 2.366274 0.000000 18 C 6.619031 6.743656 0.000000 19 C 1.380350 2.780327 7.973316 0.000000 20 C 2.749455 1.388173 8.081403 2.420981 0.000000 21 C 3.410951 4.182114 6.836999 4.138417 4.803959 22 C 6.631845 7.218653 1.368581 7.985823 8.492444 23 C 2.357773 2.379777 8.595397 1.383271 1.382083 24 C 7.888214 7.715414 1.466497 9.231527 9.083699 25 C 4.525841 4.135302 7.347746 5.119610 4.765892 26 C 9.090136 9.062555 2.502854 10.451067 10.430071 27 C 8.092451 7.500856 2.474474 9.379745 8.865026 28 C 10.282502 10.052039 3.768516 11.633360 11.429456 29 C 9.408344 8.663606 3.750610 10.677090 10.014771 30 C 10.429848 9.878064 4.258802 11.740746 11.245820 31 C 11.772756 11.092742 5.685459 13.067604 12.448324 32 H 2.762512 3.831066 4.305351 3.980805 4.797319 33 H 4.117830 4.453438 3.631466 5.440120 5.703983 34 H 2.948166 4.200713 4.651651 4.234452 5.202657 35 H 4.557490 3.782320 4.045262 5.572662 4.940359 36 H 3.380825 2.936854 5.318462 4.155773 3.786755 37 H 4.559823 4.568876 4.300747 5.513344 5.517290 38 H 3.949193 2.842183 4.895813 4.994587 4.150749 39 H 3.343331 1.079621 6.517612 3.859906 2.142434 40 H 2.146503 3.859162 8.638089 1.078886 3.402940 41 H 3.828933 2.159408 8.837484 3.391526 1.079593 42 H 3.353578 4.695471 7.066274 4.017776 5.210563 43 H 7.544198 8.250285 2.210310 8.889864 9.512500 44 H 5.393348 4.648211 8.085634 5.858481 5.160366 45 H 9.206112 9.448419 2.733132 10.574060 10.794103 46 H 7.339168 6.553564 2.660360 8.577795 7.902015 47 H 11.206773 11.074431 4.640878 12.568390 12.452192 48 H 9.751119 8.751575 4.615184 10.961423 10.064454 21 22 23 24 25 21 C 0.000000 22 C 6.794583 0.000000 23 C 4.761428 8.801127 0.000000 24 C 7.896987 2.531792 9.738290 0.000000 25 C 2.087192 7.657335 5.202125 8.123189 0.000000 26 C 8.912036 3.017736 11.033345 1.399114 9.211168 27 C 8.142970 3.764975 9.692643 1.398731 8.033571 28 C 9.995610 4.397475 12.129859 2.417564 10.092348 29 C 9.314043 4.943838 10.918876 2.418326 9.025821 30 C 10.182053 5.202125 12.082432 2.792498 10.011537 31 C 11.437424 6.605329 13.347386 4.219174 11.125000 32 H 4.767328 4.221241 4.829635 5.677526 5.908299 33 H 3.238239 3.781104 6.088280 4.662729 3.880067 34 H 2.642303 4.406633 5.187403 5.938118 4.126742 35 H 6.316208 4.846665 5.701296 4.826438 6.494259 36 H 5.972409 5.788615 4.296459 6.344350 6.424828 37 H 6.863800 4.692706 5.909489 5.329466 7.510085 38 H 3.744394 5.590555 5.040062 5.600095 3.221370 39 H 4.667910 7.183011 3.362953 7.319142 4.212921 40 H 4.590195 8.503080 2.156423 9.959863 5.817810 41 H 5.634977 9.354038 2.137044 9.740906 5.273591 42 H 1.077114 6.822609 4.896028 8.239055 3.143603 43 H 7.510556 1.076283 9.768495 2.937854 8.441200 44 H 3.128074 8.504515 5.727130 8.733177 1.077064 45 H 8.999892 2.719124 11.276566 2.156636 9.517207 46 H 7.567306 4.027407 8.792792 2.139492 7.356039 47 H 10.826186 5.055286 13.115512 3.397025 10.980624 48 H 9.688340 5.882222 11.070252 3.398094 9.187893 26 27 28 29 30 26 C 0.000000 27 C 2.409095 0.000000 28 C 1.381126 2.782172 0.000000 29 C 2.782992 1.382010 2.421670 0.000000 30 C 2.404923 2.404244 1.399017 1.397783 0.000000 31 C 3.708784 3.708928 2.447011 2.446681 1.426677 32 H 6.798923 6.118389 8.060085 7.492802 8.367519 33 H 5.702950 5.017597 6.812986 6.248781 7.052797 34 H 6.926356 6.457374 8.164194 7.769378 8.540759 35 H 6.178783 4.575776 7.104300 5.757539 6.927795 36 H 7.654327 6.268994 8.695250 7.498580 8.630902 37 H 6.517432 5.458531 7.590766 6.699227 7.673550 38 H 6.893368 5.306197 7.759664 6.384624 7.541397 39 H 8.694884 6.927021 9.576574 7.997755 9.270383 40 H 11.122663 10.213501 12.353335 11.538138 12.548130 41 H 11.112813 9.389171 12.037410 10.459201 11.743949 42 H 9.189158 8.638973 10.351581 9.865110 10.663627 43 H 2.908084 4.307777 4.241074 5.305480 5.281290 44 H 9.823952 8.504159 10.603820 9.388782 10.407378 45 H 1.080621 3.394007 2.125333 3.863551 3.378813 46 H 3.383140 1.079584 3.861669 2.140834 3.386958 47 H 2.140117 3.862378 1.080218 3.399824 2.152151 48 H 3.863337 2.141622 3.399978 1.080356 2.150882 31 32 33 34 35 31 C 0.000000 32 H 9.764246 0.000000 33 H 8.371109 3.318628 0.000000 34 H 9.910786 2.561181 1.772613 0.000000 35 H 8.163244 3.051395 4.246434 4.686718 0.000000 36 H 9.900108 2.502385 4.719996 4.512774 1.770725 37 H 8.970862 2.478118 4.894916 4.821612 1.768287 38 H 8.714331 4.021780 2.545182 3.482325 3.454636 39 H 10.416935 4.278810 4.487999 4.651799 3.448867 40 H 13.901423 4.516182 6.118423 4.701594 6.455633 41 H 12.881968 5.766359 6.551580 6.204083 5.486741 42 H 11.964959 4.685951 3.630208 2.540511 6.708265 43 H 6.614180 5.154574 4.596361 5.166510 5.904797 44 H 11.433615 6.842564 4.767269 5.174722 7.103011 45 H 4.570258 6.834460 5.858442 6.893817 6.665224 46 H 4.584524 5.546376 4.580566 6.000823 3.685639 47 H 2.667771 8.937531 7.673742 8.976794 8.131886 48 H 2.667351 8.015419 6.768714 8.332166 5.953021 36 37 38 39 40 36 H 0.000000 37 H 1.767678 0.000000 38 H 3.935557 4.792841 0.000000 39 H 3.062274 4.609422 2.380732 0.000000 40 H 4.977130 6.181375 5.966348 4.938713 0.000000 41 H 4.436847 6.201846 4.705441 2.493247 4.286163 42 H 6.206884 6.988941 4.556944 5.337525 4.234209 43 H 6.830282 5.665705 6.565653 8.234464 9.341327 44 H 7.102166 8.264603 3.738222 4.568634 6.585418 45 H 7.989937 6.770239 7.381683 9.192345 11.158619 46 H 5.410894 4.802444 4.451677 5.925624 9.461388 47 H 9.690563 8.521912 8.767122 10.624949 13.251738 48 H 7.718418 7.075193 6.510540 7.982198 11.878150 41 42 43 44 45 41 H 0.000000 42 H 6.127811 0.000000 43 H 10.392917 7.469103 0.000000 44 H 5.467771 4.156336 9.292066 0.000000 45 H 11.550228 9.157766 2.244030 10.207082 0.000000 46 H 8.379037 8.122450 4.776646 7.799273 4.282110 47 H 13.082079 11.137339 4.688562 11.499667 2.448234 48 H 10.402873 10.324377 6.323718 9.442909 4.943874 46 47 48 46 H 0.000000 47 H 4.941885 0.000000 48 H 2.473587 4.291381 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900900 0.0620266 0.0603177 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3736863582 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3338704745 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125083.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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3173. Iteration 1 A*A^-1 deviation from orthogonality is 4.03D-15 for 1329 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3173. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2881 1145. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55927188 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 0.000000649 -0.000003250 -0.000001987 2 9 0.000000404 -0.000003340 -0.000000808 3 9 0.000000127 0.000000024 -0.000000526 4 8 -0.000000212 0.000001387 0.000000621 5 7 -0.000000428 -0.000001765 0.000002953 6 7 0.000000332 0.000000128 -0.000001382 7 7 -0.000000855 -0.000000124 0.000003881 8 7 -0.000000886 -0.000002180 0.000005004 9 7 -0.000000410 0.000004806 0.000000375 10 6 0.000000022 -0.000000258 -0.000000015 11 6 0.000000464 -0.000000657 -0.000001836 12 6 -0.000000155 -0.000001838 0.000001319 13 6 0.000000079 -0.000000194 -0.000000114 14 6 0.000000589 0.000001018 -0.000003085 15 6 0.000000438 -0.000001037 -0.000001722 16 6 0.000000195 -0.000001734 -0.000000503 17 6 -0.000000175 0.000001412 0.000000077 18 6 0.000000362 -0.000000647 -0.000001319 19 6 0.000000238 -0.000001691 -0.000000709 20 6 -0.000000114 0.000001507 0.000000043 21 6 -0.000000719 -0.000002796 0.000003652 22 6 0.000000531 -0.000002480 -0.000001733 23 6 0.000000115 -0.000000036 -0.000000417 24 6 0.000000156 0.000000476 -0.000000959 25 6 -0.000001115 -0.000000544 0.000005253 26 6 0.000000198 -0.000000217 -0.000001054 27 6 -0.000000046 0.000002326 -0.000000549 28 6 0.000000073 0.000000863 -0.000000612 29 6 -0.000000243 0.000003451 -0.000000269 30 6 -0.000000147 0.000002715 -0.000000252 31 6 -0.000000179 0.000003895 0.000000036 32 1 0.000000619 -0.000001815 -0.000002374 33 1 -0.000000226 -0.000001624 0.000001647 34 1 0.000000027 -0.000003173 0.000000825 35 1 0.000000417 0.000002205 -0.000002591 36 1 0.000000583 0.000001337 -0.000003187 37 1 0.000000900 0.000000727 -0.000004416 38 1 -0.000000516 0.000001424 0.000001914 39 1 -0.000000268 0.000002610 0.000000473 40 1 0.000000417 -0.000002904 -0.000001009 41 1 -0.000000230 0.000002769 0.000000254 42 1 -0.000000388 -0.000004211 0.000003107 43 1 0.000000585 -0.000003419 -0.000001686 44 1 -0.000001356 0.000000408 0.000006235 45 1 0.000000402 -0.000001631 -0.000001352 46 1 -0.000000062 0.000002874 -0.000000549 47 1 0.000000143 0.000000335 -0.000000721 48 1 -0.000000336 0.000004871 0.000000067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006235 RMS 0.000001821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000115 RMS 0.000000023 Search for a local minimum. Step number 99 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 99 DE= 1.68D-11 DEPred=-1.51D-11 R=-1.11D+00 Trust test=-1.11D+00 RLast= 6.47D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00091 0.00243 0.00315 0.00376 0.00640 Eigenvalues --- 0.00828 0.00994 0.01255 0.01468 0.01611 Eigenvalues --- 0.01777 0.01875 0.01959 0.02122 0.02128 Eigenvalues --- 0.02181 0.02187 0.02200 0.02232 0.02236 Eigenvalues --- 0.02243 0.02246 0.02256 0.02284 0.02288 Eigenvalues --- 0.02308 0.02316 0.02321 0.02335 0.02509 Eigenvalues --- 0.02545 0.02610 0.03274 0.03355 0.04010 Eigenvalues --- 0.04859 0.05000 0.05226 0.05425 0.05669 Eigenvalues --- 0.05703 0.05750 0.06038 0.06534 0.06667 Eigenvalues --- 0.07667 0.08290 0.08622 0.09429 0.12549 Eigenvalues --- 0.14429 0.15400 0.15592 0.15990 0.15993 Eigenvalues --- 0.15998 0.16002 0.16005 0.16008 0.16019 Eigenvalues --- 0.16036 0.16063 0.16105 0.16585 0.17324 Eigenvalues --- 0.18083 0.20051 0.20575 0.21829 0.22185 Eigenvalues --- 0.22466 0.22869 0.23110 0.23910 0.24096 Eigenvalues --- 0.24353 0.24746 0.24772 0.24974 0.25082 Eigenvalues --- 0.25284 0.25882 0.26848 0.26978 0.27855 Eigenvalues --- 0.28819 0.29487 0.29859 0.30692 0.31922 Eigenvalues --- 0.33288 0.33905 0.34368 0.34726 0.34964 Eigenvalues --- 0.35025 0.35083 0.35425 0.35559 0.35880 Eigenvalues --- 0.35939 0.35957 0.35990 0.36039 0.36066 Eigenvalues --- 0.36151 0.36335 0.36514 0.36522 0.36984 Eigenvalues --- 0.37684 0.41802 0.42344 0.42921 0.43119 Eigenvalues --- 0.43566 0.44916 0.45409 0.46509 0.46804 Eigenvalues --- 0.47136 0.47429 0.48026 0.48285 0.48396 Eigenvalues --- 0.48664 0.49900 0.50336 0.51983 0.52743 Eigenvalues --- 0.53626 0.53935 0.56179 0.57482 0.61611 Eigenvalues --- 0.65425 0.66538 1.28739 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-8.50706006D-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= 9.12041210D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004591 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29424 0.00000 0.00000 0.00000 0.00000 3.29424 R2 3.23197 0.00000 0.00000 0.00000 0.00000 3.23197 R3 2.55482 0.00000 0.00000 0.00000 0.00000 2.55482 R4 2.53272 -0.00000 0.00000 -0.00000 -0.00000 2.53272 R5 2.65782 0.00000 0.00000 -0.00000 -0.00000 2.65782 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55153 0.00000 0.00000 0.00000 0.00000 2.55153 R8 2.73095 0.00000 0.00000 0.00000 0.00000 2.73095 R9 2.53005 0.00000 0.00000 0.00000 0.00000 2.53005 R10 2.44772 0.00000 0.00000 0.00000 0.00000 2.44772 R11 2.59991 -0.00000 0.00000 -0.00000 -0.00000 2.59991 R12 2.49500 -0.00000 0.00000 -0.00000 -0.00000 2.49500 R13 2.49655 -0.00000 0.00000 -0.00000 -0.00000 2.49655 R14 2.55514 -0.00000 0.00000 -0.00000 -0.00000 2.55514 R15 2.19128 -0.00000 0.00000 0.00000 0.00000 2.19128 R16 2.93565 0.00000 0.00000 0.00000 0.00000 2.93565 R17 2.91671 -0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88452 0.00000 0.00000 -0.00000 -0.00000 2.88452 R19 2.88375 -0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83490 0.00000 0.00000 0.00000 0.00000 2.83490 R21 2.06058 0.00000 0.00000 0.00000 0.00000 2.06058 R22 2.05696 0.00000 0.00000 0.00000 0.00000 2.05696 R23 2.05125 0.00000 0.00000 0.00000 0.00000 2.05125 R24 2.62683 0.00000 0.00000 0.00000 0.00000 2.62683 R25 2.63089 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05731 0.00000 0.00000 0.00000 0.00000 2.05731 R28 2.05687 -0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 0.00000 0.00000 -0.00000 -0.00000 2.60848 R30 2.62327 -0.00000 0.00000 -0.00000 -0.00000 2.62327 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58624 -0.00000 0.00000 -0.00000 -0.00000 2.58624 R33 2.77128 -0.00000 0.00000 -0.00000 -0.00000 2.77128 R34 2.61400 -0.00000 0.00000 0.00000 0.00000 2.61400 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 -0.00000 0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 -0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64394 -0.00000 0.00000 -0.00000 -0.00000 2.64394 R41 2.64322 -0.00000 0.00000 0.00000 0.00000 2.64322 R42 2.03536 -0.00000 0.00000 -0.00000 -0.00000 2.03536 R43 2.60995 -0.00000 0.00000 0.00000 0.00000 2.60995 R44 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R45 2.61162 0.00000 0.00000 -0.00000 -0.00000 2.61162 R46 2.04012 -0.00000 0.00000 0.00000 0.00000 2.04012 R47 2.64376 0.00000 0.00000 0.00000 0.00000 2.64376 R48 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64143 0.00000 0.00000 0.00000 0.00000 2.64143 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69603 0.00000 0.00000 0.00000 0.00000 2.69603 A1 1.56030 -0.00000 0.00000 0.00000 0.00000 1.56030 A2 1.86446 -0.00000 0.00000 -0.00000 -0.00000 1.86446 A3 2.09305 0.00000 0.00000 -0.00000 -0.00000 2.09305 A4 1.91283 -0.00000 0.00000 -0.00000 -0.00000 1.91283 A5 2.26839 0.00000 0.00000 -0.00000 -0.00000 2.26839 A6 1.95332 0.00000 0.00000 -0.00000 -0.00000 1.95332 A7 1.79044 -0.00000 0.00000 0.00000 0.00000 1.79044 A8 1.79170 0.00000 0.00000 -0.00000 -0.00000 1.79170 A9 1.87202 -0.00000 0.00000 0.00000 0.00000 1.87202 A10 1.89700 -0.00000 0.00000 0.00000 0.00000 1.89700 A11 1.92941 0.00000 0.00000 -0.00000 -0.00000 1.92941 A12 1.92145 0.00000 0.00000 -0.00000 -0.00000 1.92145 A13 1.91215 -0.00000 0.00000 -0.00000 -0.00000 1.91214 A14 1.93090 -0.00000 0.00000 0.00000 0.00000 1.93090 A15 1.93901 -0.00000 0.00000 -0.00000 -0.00000 1.93901 A16 1.94823 0.00000 0.00000 -0.00000 -0.00000 1.94823 A17 1.85396 0.00000 0.00000 0.00000 0.00000 1.85396 A18 1.92368 -0.00000 0.00000 -0.00000 -0.00000 1.92368 A19 1.91271 0.00000 0.00000 -0.00000 -0.00000 1.91271 A20 1.88398 -0.00000 0.00000 0.00000 0.00000 1.88398 A21 1.92838 -0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00562 D85 0.00360 -0.00000 0.00000 0.00000 0.00000 0.00360 D86 -3.13952 -0.00000 0.00000 0.00001 0.00001 -3.13951 D87 -3.13984 -0.00000 0.00000 -0.00000 -0.00000 -3.13985 D88 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D89 -3.07094 0.00000 0.00000 0.00007 0.00007 -3.07087 D90 0.07035 0.00000 0.00000 0.00007 0.00007 0.07042 D91 0.07258 0.00000 0.00000 0.00007 0.00007 0.07265 D92 -3.06932 0.00000 0.00000 0.00007 0.00007 -3.06924 D93 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D94 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D95 -0.00256 -0.00000 0.00000 -0.00000 -0.00000 -0.00256 D96 3.13805 0.00000 0.00000 0.00000 0.00000 3.13805 D97 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D98 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D99 -0.00202 0.00000 0.00000 -0.00000 -0.00000 -0.00202 D100 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 D101 -3.13963 -0.00000 0.00000 0.00000 0.00000 -3.13962 D102 0.00728 0.00000 0.00000 0.00001 0.00001 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-0.00000 -0.00120 D121 0.00059 -0.00000 0.00000 0.00000 0.00000 0.00059 D122 3.14076 -0.00000 0.00000 0.00000 0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D124 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000308 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-1.053292D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746894 -1.564148 2.599603 2 9 0 -3.557587 -0.955795 1.729742 3 9 0 -6.923198 -0.957229 -1.512970 4 8 0 -0.782838 0.323467 -1.210061 5 7 0 -2.190890 1.985918 0.815871 6 7 0 1.565307 -1.041179 0.233483 7 7 0 -1.983104 2.729341 -0.291927 8 7 0 -3.806810 3.454485 0.811430 9 7 0 8.667522 0.760253 -1.745536 10 6 0 -1.504053 -0.181393 -0.113208 11 6 0 -0.862957 -1.542774 0.272723 12 6 0 -1.381210 0.814032 1.059950 13 6 0 -2.968623 -0.393992 -0.487099 14 6 0 -0.774579 -2.470509 -0.935673 15 6 0 0.493553 -1.360731 0.886912 16 6 0 -3.929621 -0.773391 0.442848 17 6 0 -3.407215 -0.212911 -1.795948 18 6 0 2.658495 -0.932438 1.061723 19 6 0 -5.260532 -0.969384 0.133607 20 6 0 -4.733929 -0.399056 -2.159548 21 6 0 -3.286698 2.421449 1.449923 22 6 0 2.399190 -1.179570 2.382593 23 6 0 -5.637090 -0.774505 -1.183080 24 6 0 3.955953 -0.572926 0.480372 25 6 0 -2.977211 3.597038 -0.246714 26 6 0 5.120943 -0.527828 1.253860 27 6 0 4.037523 -0.266506 -0.881943 28 6 0 6.333093 -0.184616 0.687814 29 6 0 5.244967 0.077325 -1.459709 30 6 0 6.401456 0.120440 -0.675826 31 6 0 7.651542 0.473578 -1.265730 32 1 0 -1.516172 -1.984543 1.025813 33 1 0 -0.338938 1.115950 1.145637 34 1 0 -1.705537 0.376919 1.999100 35 1 0 -0.101743 -2.047491 -1.677231 36 1 0 -1.756319 -2.606982 -1.385998 37 1 0 -0.393790 -3.444146 -0.632767 38 1 0 -1.027180 1.259498 -1.300516 39 1 0 -2.679515 0.075267 -2.539580 40 1 0 -5.971723 -1.259371 0.891309 41 1 0 -5.066862 -0.257708 -3.176749 42 1 0 -3.654067 1.967734 2.355106 43 1 0 3.073914 -1.158369 3.220855 44 1 0 -3.099270 4.356408 -1.000720 45 1 0 5.085780 -0.767033 2.307087 46 1 0 3.137981 -0.301433 -1.477851 47 1 0 7.227704 -0.153436 1.292437 48 1 0 5.299046 0.313108 -2.512634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433431 0.000000 3 F 8.724215 4.673598 0.000000 4 O 4.518485 4.240068 6.279805 0.000000 5 N 4.941178 3.369969 6.039897 2.975022 0.000000 6 N 2.557699 5.337614 8.666710 3.075689 4.859167 7 N 5.852169 4.488470 6.283811 2.841099 1.350211 8 N 7.008599 4.511760 5.880300 4.799386 2.183554 9 N 9.328420 12.824806 15.686758 9.475591 11.223554 10 C 3.786571 2.865861 5.650521 1.406457 2.456048 11 C 2.829567 3.119051 6.344926 2.384936 3.809210 12 C 3.543317 2.884012 6.361676 2.398260 1.445155 13 C 4.970117 2.361542 4.124113 2.411447 2.822512 14 C 3.954055 4.140523 6.358366 2.807429 4.993354 15 C 1.743236 4.157652 7.805796 2.977078 4.290844 16 C 5.210248 1.351953 3.580576 3.719872 3.282699 17 C 6.197043 3.606241 3.605027 2.741956 3.624348 18 C 2.533447 6.251918 9.921618 4.310577 5.665138 19 C 6.521047 2.334063 2.340048 4.850428 4.315321 20 C 7.351625 4.101257 2.350004 4.127310 4.583478 21 C 5.785898 3.399625 5.780859 4.212643 1.338844 22 C 1.710285 5.996622 10.106026 5.029074 5.791698 23 C 7.462405 3.583536 1.340257 4.976950 4.846858 24 C 3.971362 7.626322 11.066934 5.110501 6.666627 25 C 6.971966 4.997149 6.157562 4.057040 2.084010 26 C 4.692258 8.702097 12.365317 6.453700 7.744266 27 C 4.963192 8.061123 11.000578 4.867403 6.837332 28 C 6.063305 9.975263 13.459927 7.382178 8.796926 29 C 6.277349 9.419388 12.212181 6.037992 8.007057 30 C 6.748359 10.301824 13.394349 7.206991 8.918160 31 C 8.171125 11.690189 14.646890 8.435900 10.173185 32 H 2.788371 2.391906 6.061083 3.296030 4.032849 33 H 3.236661 3.872080 7.397212 2.524755 2.072514 34 H 3.184770 2.297557 6.429508 3.339603 2.055353 35 H 4.386925 4.974145 6.909986 2.510693 5.181552 36 H 4.820643 3.959648 5.425352 3.092919 5.111928 37 H 3.909447 4.667221 7.042207 3.831388 5.900315 38 H 5.131398 4.526913 6.302543 0.971617 2.522103 39 H 6.390553 4.478974 4.486515 2.329508 3.892094 40 H 6.939090 2.573554 2.603296 5.817702 4.983201 41 H 8.298963 5.180626 2.589107 4.749577 5.407965 42 H 5.648222 2.991222 5.848474 4.863947 2.123785 43 H 2.442464 6.800092 11.063083 6.058332 6.587005 44 H 7.925168 5.990407 6.566549 4.655566 3.121599 45 H 4.421187 8.664685 12.603356 6.928218 7.921641 46 H 4.892584 7.453018 10.082591 3.979326 6.236185 47 H 6.760155 10.823933 14.448683 8.405874 9.670257 48 H 7.097968 9.901909 12.328679 6.219816 8.365188 6 7 8 9 10 6 N 0.000000 7 N 5.204238 0.000000 8 N 7.028845 2.251474 0.000000 9 N 7.589672 10.928226 13.015603 0.000000 10 C 3.206306 2.955301 4.401960 10.344667 0.000000 11 C 2.479839 4.452474 5.824867 10.010361 1.553481 12 C 3.578661 2.420384 3.594063 10.433151 1.543458 13 C 4.636228 3.280938 4.147229 11.760775 1.526420 14 C 2.980768 5.377117 6.881305 10.012341 2.539416 15 C 1.295276 4.924651 6.456402 8.845458 2.526165 16 C 5.505432 4.074059 4.245688 12.877465 2.557936 17 C 5.434206 3.598197 4.517509 12.113995 2.540598 18 C 1.375815 6.065100 7.817156 6.845020 4.389914 19 C 6.826947 4.960160 4.705674 14.160279 3.846164 20 C 6.768995 4.565295 4.953386 13.457871 3.829750 21 C 6.083705 2.197316 1.321118 12.484947 3.520793 22 C 2.309370 6.452685 7.903003 7.752184 4.739271 23 C 7.345222 5.140302 5.021190 14.397700 4.310267 24 C 2.448551 6.839138 8.751579 5.378747 5.506115 25 C 6.509847 1.320299 1.352119 12.078643 4.057654 26 C 3.734601 7.966561 9.785670 4.820140 6.773438 27 C 2.820664 6.750642 8.845725 4.820468 5.595290 28 C 4.865377 8.866238 10.773856 3.501932 7.877976 29 C 4.202124 7.787292 9.924613 3.501710 6.886891 30 C 5.056139 8.789459 10.841425 2.586251 7.931250 31 C 6.448595 9.942996 12.020575 1.159574 9.251066 32 H 3.318619 4.916825 5.905591 10.905131 2.132806 33 H 3.018506 2.715309 4.196019 9.465819 2.150647 34 H 3.978294 3.295412 3.911179 11.034926 2.194118 35 H 2.728103 5.317585 7.084680 9.208046 2.809797 36 H 4.013435 5.452042 6.765691 10.960110 2.750838 37 H 3.219115 6.383889 7.831061 10.051000 3.485424 38 H 3.790416 2.022742 4.123668 9.717743 1.926987 39 H 5.191806 3.546977 4.890724 11.395392 2.708296 40 H 7.568828 5.763589 5.187839 15.011307 4.704377 41 H 7.498611 5.172448 5.592287 13.846224 4.699438 42 H 6.387229 3.221637 2.148650 13.042040 3.915849 43 H 3.348734 7.281988 8.627173 7.722344 5.747020 44 H 7.239853 2.096559 2.144287 12.326576 4.891220 45 H 4.094963 8.303531 9.956725 5.620073 7.044623 46 H 2.439097 6.067744 8.220575 5.636901 4.839953 47 H 5.828569 9.780573 11.619336 3.483845 8.844219 48 H 4.828670 7.987455 10.189910 3.483534 7.230763 11 12 13 14 15 11 C 0.000000 12 C 2.538276 0.000000 13 C 2.516120 2.524394 0.000000 14 C 1.526016 3.890852 3.054010 0.000000 15 C 1.500162 2.876504 3.848267 2.482253 0.000000 16 C 3.166279 3.065147 1.390058 3.838597 4.484042 17 C 3.538529 3.649037 1.392207 3.573178 4.871471 18 C 3.660007 4.401066 5.861164 4.259255 2.213813 19 C 4.436981 4.368962 2.443194 4.849796 5.816366 20 C 4.712586 4.803902 2.431752 4.633060 6.126362 21 C 4.793264 2.523243 3.432190 5.994420 5.377004 22 C 3.901931 4.473841 6.137237 4.769719 2.429266 23 C 5.049946 5.066276 2.783863 5.155741 6.497178 24 C 4.919919 5.544805 6.994124 5.289984 3.574090 25 C 5.581894 3.464060 3.998272 6.491639 6.157173 26 C 6.148154 6.642001 8.275865 6.582191 4.716049 27 C 5.193921 5.856721 7.018422 5.293094 4.109246 28 C 7.334850 7.787570 9.377963 7.640681 5.960127 29 C 6.552310 7.127246 8.284393 6.557514 5.490953 30 C 7.512504 8.003991 9.386088 7.633873 6.288032 31 C 8.884210 9.333558 10.683953 8.931746 7.696451 32 H 1.090410 2.802035 2.632179 2.152568 2.108892 33 H 2.846996 1.088497 3.443979 4.169451 2.625630 34 H 2.715794 1.085477 2.893247 4.193737 3.015359 35 H 2.153254 4.161431 3.517026 1.086995 2.720449 36 H 2.163791 4.222168 2.678623 1.088683 3.432373 37 H 2.157602 4.687469 3.994299 1.088449 2.727163 38 H 3.217883 2.428081 2.676729 3.756311 3.736719 39 H 3.718466 3.897177 2.125198 3.561219 4.885827 40 H 5.153878 5.039867 3.415772 5.640481 6.466072 41 H 5.587761 5.716841 3.414000 5.323778 6.974827 42 H 4.944722 2.859079 3.758419 6.230464 5.516976 43 H 4.933376 5.329915 7.130599 5.814579 3.485183 44 H 6.436078 4.443705 4.779872 7.212158 7.011221 45 H 6.334657 6.773262 8.533467 6.910943 4.843339 46 H 4.540148 5.301677 6.187146 4.506326 3.702326 47 H 8.272174 8.666224 10.353246 8.623795 6.853525 48 H 7.012331 7.592107 8.541495 6.864710 6.119756 16 17 18 19 20 16 C 0.000000 17 C 2.366274 0.000000 18 C 6.619032 6.743653 0.000000 19 C 1.380350 2.780327 7.973316 0.000000 20 C 2.749455 1.388173 8.081400 2.420981 0.000000 21 C 3.410945 4.182111 6.837001 4.138412 4.803957 22 C 6.631850 7.218655 1.368580 7.985828 8.492446 23 C 2.357773 2.379777 8.595396 1.383271 1.382083 24 C 7.888211 7.715406 1.466497 9.231523 9.083692 25 C 4.525840 4.135304 7.347744 5.119610 4.765895 26 C 9.090146 9.062560 2.502853 10.451075 10.430074 27 C 8.092428 7.500827 2.474473 9.379723 8.865000 28 C 10.282507 10.052039 3.768516 11.633363 11.429455 29 C 9.408321 8.663576 3.750610 10.677067 10.014743 30 C 10.429838 9.878048 4.258801 11.740735 11.245804 31 C 11.772744 11.092723 5.685458 13.067591 12.448305 32 H 2.762512 3.831065 4.305352 3.980805 4.797318 33 H 4.117830 4.453439 3.631466 5.440120 5.703984 34 H 2.948166 4.200715 4.651653 4.234452 5.202658 35 H 4.557490 3.782317 4.045260 5.572661 4.940356 36 H 3.380824 2.936851 5.318460 4.155771 3.786751 37 H 4.559822 4.568873 4.300746 5.513343 5.517286 38 H 3.949192 2.842184 4.895810 4.994587 4.150750 39 H 3.343331 1.079621 6.517608 3.859906 2.142434 40 H 2.146503 3.859162 8.638090 1.078886 3.402940 41 H 3.828933 2.159408 8.837480 3.391526 1.079593 42 H 3.353569 4.695466 7.066278 4.017767 5.210556 43 H 7.544205 8.250287 2.210310 8.889871 9.512503 44 H 5.393348 4.648214 8.085631 5.858482 5.160371 45 H 9.206133 9.448435 2.733131 10.574079 10.794116 46 H 7.339130 6.553520 2.660359 8.577761 7.901975 47 H 11.206786 11.074438 4.640877 12.568401 12.452197 48 H 9.751084 8.751532 4.615183 10.961390 10.064414 21 22 23 24 25 21 C 0.000000 22 C 6.794596 0.000000 23 C 4.761425 8.801131 0.000000 24 C 7.896981 2.531792 9.738284 0.000000 25 C 2.087192 7.657344 5.202127 8.123177 0.000000 26 C 8.912076 3.017739 11.033350 1.399114 9.211207 27 C 8.142906 3.764972 9.692621 1.398731 8.033491 28 C 9.995637 4.397477 12.129860 2.417563 10.092373 29 C 9.313978 4.943836 10.918851 2.418325 9.025737 30 C 10.182033 5.202124 12.082418 2.792497 10.011506 31 C 11.437398 6.605328 13.347370 4.219173 11.124962 32 H 4.767326 4.221242 4.829634 5.677527 5.908299 33 H 3.238241 3.781114 6.088280 4.662721 3.880067 34 H 2.642304 4.406643 5.187404 5.938115 4.126742 35 H 6.316205 4.846661 5.701293 4.826436 6.494258 36 H 5.972405 5.788613 4.296456 6.344349 6.424827 37 H 6.863797 4.692701 5.909486 5.329469 7.510084 38 H 3.744392 5.590559 5.040063 5.600085 3.221368 39 H 4.667909 7.183011 3.362953 7.319132 4.212924 40 H 4.590190 8.503086 2.156423 9.959860 5.817810 41 H 5.634976 9.354039 2.137044 9.740897 5.273595 42 H 1.077114 6.822623 4.896021 8.239052 3.143603 43 H 7.510571 1.076283 9.768500 2.937854 8.441210 44 H 3.128074 8.504524 5.727133 8.733163 1.077063 45 H 8.999975 2.719128 11.276581 2.156635 9.517292 46 H 7.567196 4.027402 8.792757 2.139492 7.355905 47 H 10.826241 5.055289 13.115519 3.397025 10.980680 48 H 9.688238 5.882219 11.070216 3.398094 9.187764 26 27 28 29 30 26 C 0.000000 27 C 2.409096 0.000000 28 C 1.381126 2.782172 0.000000 29 C 2.782993 1.382010 2.421670 0.000000 30 C 2.404923 2.404244 1.399017 1.397783 0.000000 31 C 3.708784 3.708928 2.447011 2.446681 1.426677 32 H 6.798920 6.118391 8.060082 7.492803 8.367518 33 H 5.702984 5.017537 6.813008 6.248725 7.052779 34 H 6.926383 6.457333 8.164212 7.769338 8.540746 35 H 6.178764 4.575797 7.104284 5.757557 6.927795 36 H 7.654310 6.269012 8.695236 7.498596 8.630902 37 H 6.517404 5.458574 7.590746 6.699266 7.673559 38 H 6.893387 5.306138 7.759674 6.384567 7.541374 39 H 8.694887 6.926989 9.576571 7.997721 9.270365 40 H 11.122672 10.213482 12.353340 11.538118 12.548122 41 H 11.112814 9.389145 12.037406 10.459172 11.743931 42 H 9.189198 8.638916 10.351610 9.865052 10.663610 43 H 2.908089 4.307774 4.241078 5.305477 5.281290 44 H 9.823991 8.504073 10.603844 9.388691 10.407342 45 H 1.080621 3.394007 2.125333 3.863552 3.378814 46 H 3.383141 1.079584 3.861669 2.140835 3.386959 47 H 2.140117 3.862378 1.080218 3.399824 2.152151 48 H 3.863337 2.141622 3.399978 1.080356 2.150882 31 32 33 34 35 31 C 0.000000 32 H 9.764246 0.000000 33 H 8.371088 3.318628 0.000000 34 H 9.910771 2.561181 1.772614 0.000000 35 H 8.163244 3.051395 4.246434 4.686718 0.000000 36 H 9.900109 2.502385 4.719996 4.512774 1.770725 37 H 8.970874 2.478118 4.894916 4.821612 1.768288 38 H 8.714304 4.021780 2.545181 3.482325 3.454637 39 H 10.416914 4.278809 4.488000 4.651800 3.448863 40 H 13.901413 4.516182 6.118423 4.701595 6.455632 41 H 12.881947 5.766358 6.551581 6.204085 5.486737 42 H 11.964938 4.685947 3.630210 2.540512 6.708261 43 H 6.614180 5.154576 4.596370 5.166521 5.904793 44 H 11.433571 6.842564 4.767268 5.174722 7.103010 45 H 4.570259 6.834454 5.858512 6.893872 6.665190 46 H 4.584525 5.546380 4.580462 6.000752 3.685687 47 H 2.667770 8.937528 7.673785 8.976828 8.131861 48 H 2.667351 8.015422 6.768631 8.332106 5.953053 36 37 38 39 40 36 H 0.000000 37 H 1.767678 0.000000 38 H 3.935558 4.792842 0.000000 39 H 3.062271 4.609419 2.380734 0.000000 40 H 4.977128 6.181374 5.966348 4.938713 0.000000 41 H 4.436843 6.201841 4.705443 2.493247 4.286163 42 H 6.206877 6.988936 4.556941 5.337522 4.234199 43 H 6.830280 5.665700 6.565656 8.234465 9.341335 44 H 7.102165 8.264602 3.738220 4.568638 6.585418 45 H 7.989907 6.770183 7.381728 9.192359 11.158638 46 H 5.410931 4.802523 4.451575 5.925575 9.461357 47 H 9.690541 8.521876 8.767149 10.624954 13.251750 48 H 7.718446 7.075255 6.510454 7.982151 11.878120 41 42 43 44 45 41 H 0.000000 42 H 6.127806 0.000000 43 H 10.392918 7.469120 0.000000 44 H 5.467777 4.156337 9.292075 0.000000 45 H 11.550239 9.157848 2.244042 10.207168 0.000000 46 H 8.378998 8.122351 4.776640 7.799131 4.282110 47 H 13.082081 11.137395 4.688568 11.499724 2.448235 48 H 10.402832 10.324287 6.323714 9.442768 4.943875 46 47 48 46 H 0.000000 47 H 4.941885 0.000000 48 H 2.473588 4.291381 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900892 0.0620268 0.0603178 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3742148590 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3343989692 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125083.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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2910. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 3389 3101. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2910. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3632 238. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55927188 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 0.000000564 -0.000003264 -0.000002059 2 9 0.000000377 -0.000003324 -0.000000855 3 9 0.000000084 0.000000025 -0.000000536 4 8 -0.000000230 0.000001374 0.000000621 5 7 -0.000000658 -0.000001695 0.000003060 6 7 0.000000227 0.000000163 -0.000001277 7 7 -0.000000777 -0.000000154 0.000003841 8 7 -0.000000902 -0.000002285 0.000005157 9 7 -0.000000438 0.000004782 0.000000401 10 6 0.000000021 -0.000000375 0.000000054 11 6 0.000000409 -0.000000510 -0.000001819 12 6 -0.000000088 -0.000001881 0.000001366 13 6 0.000000016 -0.000000193 -0.000000185 14 6 0.000000623 0.000000999 -0.000003109 15 6 0.000000573 -0.000001036 -0.000001788 16 6 0.000000263 -0.000001735 -0.000000483 17 6 -0.000000082 0.000001429 0.000000201 18 6 0.000000278 -0.000000662 -0.000001500 19 6 0.000000241 -0.000001698 -0.000000703 20 6 -0.000000129 0.000001508 0.000000010 21 6 -0.000000572 -0.000002875 0.000003634 22 6 0.000000514 -0.000002521 -0.000001551 23 6 0.000000112 -0.000000046 -0.000000389 24 6 0.000000193 0.000000491 -0.000001012 25 6 -0.000001101 -0.000000521 0.000005194 26 6 0.000000256 -0.000000185 -0.000001046 27 6 -0.000000018 0.000002312 -0.000000621 28 6 0.000000043 0.000000909 -0.000000683 29 6 -0.000000122 0.000003413 -0.000000153 30 6 -0.000000126 0.000002748 -0.000000360 31 6 -0.000000287 0.000003873 0.000000057 32 1 0.000000654 -0.000001803 -0.000002364 33 1 -0.000000244 -0.000001624 0.000001655 34 1 0.000000018 -0.000003163 0.000000753 35 1 0.000000393 0.000002190 -0.000002575 36 1 0.000000602 0.000001334 -0.000003181 37 1 0.000000902 0.000000723 -0.000004430 38 1 -0.000000506 0.000001450 0.000001899 39 1 -0.000000268 0.000002610 0.000000473 40 1 0.000000424 -0.000002909 -0.000001009 41 1 -0.000000251 0.000002777 0.000000238 42 1 -0.000000385 -0.000004150 0.000003034 43 1 0.000000610 -0.000003382 -0.000001647 44 1 -0.000001365 0.000000458 0.000006189 45 1 0.000000412 -0.000001618 -0.000001330 46 1 -0.000000064 0.000002846 -0.000000541 47 1 0.000000144 0.000000357 -0.000000706 48 1 -0.000000340 0.000004838 0.000000075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006189 RMS 0.000001820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000151 RMS 0.000000037 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= -5.87D-11 DEPred=-1.05D-11 R= 5.57D+00 Trust test= 5.57D+00 RLast= 1.47D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00109 0.00212 0.00310 0.00386 0.00630 Eigenvalues --- 0.00833 0.00995 0.01277 0.01465 0.01611 Eigenvalues --- 0.01770 0.01874 0.01957 0.02122 0.02128 Eigenvalues --- 0.02181 0.02189 0.02203 0.02230 0.02236 Eigenvalues --- 0.02244 0.02246 0.02256 0.02284 0.02287 Eigenvalues --- 0.02308 0.02316 0.02321 0.02335 0.02512 Eigenvalues --- 0.02546 0.02613 0.03274 0.03359 0.04038 Eigenvalues --- 0.04858 0.05010 0.05236 0.05419 0.05671 Eigenvalues --- 0.05698 0.05749 0.06032 0.06543 0.06641 Eigenvalues --- 0.07644 0.08279 0.08553 0.09437 0.12502 Eigenvalues --- 0.14622 0.15341 0.15582 0.15988 0.15991 Eigenvalues --- 0.15998 0.16002 0.16005 0.16007 0.16016 Eigenvalues --- 0.16034 0.16062 0.16105 0.16544 0.17314 Eigenvalues --- 0.18157 0.20054 0.20609 0.21835 0.22169 Eigenvalues --- 0.22654 0.22852 0.23086 0.23996 0.24081 Eigenvalues --- 0.24350 0.24724 0.24772 0.24973 0.25085 Eigenvalues --- 0.25283 0.25866 0.26846 0.27179 0.27999 Eigenvalues --- 0.28887 0.29491 0.29966 0.30773 0.32104 Eigenvalues --- 0.33258 0.33918 0.34331 0.34718 0.34960 Eigenvalues --- 0.35027 0.35076 0.35403 0.35573 0.35893 Eigenvalues --- 0.35938 0.35959 0.35992 0.36041 0.36061 Eigenvalues --- 0.36147 0.36346 0.36517 0.36520 0.36950 Eigenvalues --- 0.37656 0.41786 0.42339 0.42914 0.43124 Eigenvalues --- 0.43571 0.45036 0.45460 0.46515 0.46738 Eigenvalues --- 0.47120 0.47425 0.47977 0.48268 0.48388 Eigenvalues --- 0.48667 0.49748 0.50268 0.52042 0.52811 Eigenvalues --- 0.53621 0.53930 0.56111 0.57500 0.61976 Eigenvalues --- 0.65433 0.66496 1.28770 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-2.40911599D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.38470 0.61530 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003037 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29424 -0.00000 -0.00000 0.00000 0.00000 3.29424 R2 3.23197 0.00000 -0.00000 0.00000 -0.00000 3.23197 R3 2.55482 -0.00000 -0.00000 0.00000 -0.00000 2.55482 R4 2.53272 0.00000 0.00000 0.00000 0.00000 2.53272 R5 2.65782 0.00000 0.00000 0.00000 0.00000 2.65782 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55153 0.00000 -0.00000 0.00000 0.00000 2.55153 R8 2.73095 0.00000 -0.00000 0.00000 0.00000 2.73095 R9 2.53005 -0.00000 -0.00000 0.00000 -0.00000 2.53005 R10 2.44772 -0.00000 -0.00000 -0.00000 -0.00000 2.44772 R11 2.59991 -0.00000 0.00000 -0.00000 0.00000 2.59991 R12 2.49500 0.00000 0.00000 -0.00000 0.00000 2.49500 R13 2.49655 -0.00000 0.00000 -0.00000 -0.00000 2.49655 R14 2.55514 0.00000 0.00000 -0.00000 0.00000 2.55514 R15 2.19128 -0.00000 -0.00000 -0.00000 -0.00000 2.19128 R16 2.93565 -0.00000 -0.00000 0.00000 -0.00000 2.93565 R17 2.91671 -0.00000 -0.00000 -0.00000 -0.00000 2.91671 R18 2.88452 0.00000 0.00000 -0.00000 -0.00000 2.88452 R19 2.88375 0.00000 -0.00000 -0.00000 -0.00000 2.88375 R20 2.83490 -0.00000 -0.00000 0.00000 -0.00000 2.83490 R21 2.06058 -0.00000 -0.00000 -0.00000 -0.00000 2.06058 R22 2.05696 0.00000 -0.00000 0.00000 0.00000 2.05696 R23 2.05125 -0.00000 -0.00000 0.00000 -0.00000 2.05125 R24 2.62683 0.00000 -0.00000 0.00000 0.00000 2.62683 R25 2.63089 -0.00000 -0.00000 0.00000 -0.00000 2.63089 R26 2.05412 -0.00000 -0.00000 -0.00000 -0.00000 2.05412 R27 2.05731 -0.00000 -0.00000 0.00000 -0.00000 2.05731 R28 2.05687 -0.00000 -0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62327 0.00000 0.00000 -0.00000 0.00000 2.62327 R31 2.04019 0.00000 -0.00000 0.00000 0.00000 2.04019 R32 2.58624 0.00000 0.00000 0.00000 0.00000 2.58624 R33 2.77128 0.00000 0.00000 -0.00000 0.00000 2.77128 R34 2.61400 0.00000 -0.00000 -0.00000 -0.00000 2.61400 R35 2.03880 -0.00000 -0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 -0.00000 0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 0.00000 0.00000 -0.00000 0.00000 2.04013 R38 2.03545 -0.00000 -0.00000 0.00000 -0.00000 2.03545 R39 2.03388 0.00000 -0.00000 0.00000 -0.00000 2.03388 R40 2.64394 0.00000 0.00000 -0.00000 0.00000 2.64394 R41 2.64322 -0.00000 -0.00000 -0.00000 -0.00000 2.64322 R42 2.03536 0.00000 0.00000 -0.00000 0.00000 2.03536 R43 2.60995 -0.00000 -0.00000 -0.00000 -0.00000 2.60995 R44 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R45 2.61162 -0.00000 0.00000 0.00000 0.00000 2.61162 R46 2.04012 -0.00000 -0.00000 -0.00000 -0.00000 2.04012 R47 2.64376 0.00000 -0.00000 0.00000 -0.00000 2.64376 R48 2.04132 0.00000 -0.00000 0.00000 0.00000 2.04132 R49 2.64143 -0.00000 -0.00000 -0.00000 -0.00000 2.64143 R50 2.04158 -0.00000 -0.00000 0.00000 -0.00000 2.04158 R51 2.69603 -0.00000 -0.00000 0.00000 -0.00000 2.69603 A1 1.56030 -0.00000 -0.00000 -0.00000 -0.00000 1.56030 A2 1.86446 0.00000 0.00000 0.00000 0.00000 1.86446 A3 2.09305 0.00000 0.00000 -0.00000 0.00000 2.09305 A4 1.91283 0.00000 0.00000 -0.00000 0.00000 1.91283 A5 2.26839 -0.00000 0.00000 -0.00000 0.00000 2.26839 A6 1.95332 0.00000 0.00000 0.00000 0.00000 1.95332 A7 1.79044 -0.00000 -0.00000 -0.00000 -0.00000 1.79044 A8 1.79170 0.00000 0.00000 0.00000 0.00000 1.79170 A9 1.87202 0.00000 -0.00000 -0.00000 -0.00000 1.87202 A10 1.89700 0.00000 -0.00000 0.00000 0.00000 1.89700 A11 1.92941 -0.00000 0.00000 0.00000 0.00000 1.92941 A12 1.92145 -0.00000 0.00000 0.00000 0.00000 1.92145 A13 1.91214 0.00000 0.00000 0.00000 0.00000 1.91215 A14 1.93090 0.00000 -0.00000 -0.00000 -0.00000 1.93090 A15 1.93901 0.00000 0.00000 -0.00000 -0.00000 1.93901 A16 1.94823 -0.00000 0.00000 -0.00000 -0.00000 1.94823 A17 1.85396 -0.00000 -0.00000 0.00000 0.00000 1.85396 A18 1.92368 0.00000 0.00000 0.00000 0.00000 1.92368 A19 1.91271 -0.00000 0.00000 -0.00000 -0.00000 1.91271 A20 1.88398 0.00000 -0.00000 0.00000 -0.00000 1.88398 A21 1.92838 0.00000 0.00000 -0.00000 0.00000 1.92838 A22 1.90165 -0.00000 0.00000 -0.00000 -0.00000 1.90165 A23 1.88102 -0.00000 -0.00000 -0.00000 -0.00000 1.88102 A24 1.89118 -0.00000 0.00000 0.00000 0.00000 1.89118 A25 1.95426 -0.00000 -0.00000 -0.00000 -0.00000 1.95426 A26 1.90677 0.00000 -0.00000 0.00000 0.00000 1.90677 A27 2.13823 0.00000 -0.00000 0.00000 -0.00000 2.13823 A28 2.11114 -0.00000 0.00000 -0.00000 -0.00000 2.11114 A29 2.03381 0.00000 0.00000 0.00000 0.00000 2.03381 A30 1.91715 -0.00000 0.00000 0.00000 0.00000 1.91715 A31 1.93000 0.00000 -0.00000 -0.00000 -0.00000 1.93000 A32 1.92166 0.00000 0.00000 0.00000 0.00000 1.92166 A33 1.90157 -0.00000 -0.00000 0.00000 -0.00000 1.90157 A34 1.89802 -0.00000 -0.00000 -0.00000 -0.00000 1.89802 A35 1.89490 -0.00000 0.00000 -0.00000 0.00000 1.89490 A36 1.98687 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2.07365 -0.00000 0.00000 0.00000 0.00000 2.07365 A74 2.10049 0.00000 -0.00000 -0.00000 -0.00000 2.10049 A75 2.09042 0.00000 0.00000 0.00000 0.00000 2.09042 A76 2.09975 -0.00000 -0.00000 0.00000 -0.00000 2.09975 A77 2.09302 -0.00000 -0.00000 -0.00000 -0.00000 2.09302 A78 2.08988 0.00000 0.00000 0.00000 0.00000 2.08988 A79 2.10073 -0.00000 -0.00000 -0.00000 -0.00000 2.10073 A80 2.09257 -0.00000 0.00000 -0.00000 0.00000 2.09257 A81 2.09378 -0.00000 -0.00000 -0.00000 -0.00000 2.09378 A82 2.09418 0.00000 0.00000 0.00000 0.00000 2.09418 A83 2.09522 0.00000 0.00000 0.00000 0.00000 2.09522 A84 3.14185 -0.00000 -0.00000 -0.00000 -0.00000 3.14185 A85 3.14202 0.00000 0.00000 -0.00000 0.00000 3.14202 D1 0.00567 0.00000 0.00000 -0.00000 0.00000 0.00567 D2 -3.13056 0.00000 0.00000 -0.00000 0.00000 -3.13056 D3 -0.00498 -0.00000 -0.00000 -0.00000 -0.00000 -0.00498 D4 3.13799 -0.00000 0.00000 -0.00000 0.00000 3.13799 D5 -2.88983 0.00000 -0.00000 0.00000 0.00000 -2.88983 D6 -0.81287 -0.00000 -0.00000 0.00000 0.00000 -0.81287 D7 1.30954 -0.00000 -0.00000 0.00000 0.00000 1.30954 D8 3.02678 0.00000 0.00000 -0.00000 0.00000 3.02678 D9 0.01445 0.00000 -0.00000 0.00000 0.00000 0.01445 D10 -1.01135 -0.00000 0.00000 -0.00000 0.00000 -1.01135 D11 1.06445 0.00000 0.00000 -0.00000 0.00000 1.06445 D12 3.13155 0.00000 0.00000 -0.00000 0.00000 3.13155 D13 1.97111 -0.00000 0.00000 -0.00000 0.00000 1.97112 D14 -2.23626 0.00000 0.00000 -0.00000 0.00000 -2.23626 D15 -0.16917 0.00000 0.00000 -0.00000 0.00000 -0.16916 D16 -0.02081 -0.00000 0.00000 -0.00000 -0.00000 -0.02081 D17 3.12728 0.00000 0.00000 0.00000 0.00000 3.12728 D18 -3.01611 -0.00000 -0.00000 0.00000 -0.00000 -3.01611 D19 0.13198 -0.00000 -0.00000 0.00000 -0.00000 0.13198 D20 -0.00464 -0.00000 -0.00000 0.00000 -0.00000 -0.00464 D21 3.13137 -0.00000 -0.00000 0.00000 -0.00000 3.13137 D22 0.00066 -0.00000 0.00000 -0.00000 -0.00000 0.00066 D23 -3.13923 -0.00000 -0.00000 -0.00000 -0.00000 -3.13923 D24 -0.00383 -0.00000 0.00000 -0.00000 0.00000 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-0.00000 -0.00000 -0.00000 -0.00000 3.13805 D97 3.13969 -0.00000 -0.00000 0.00000 0.00000 3.13969 D98 -0.00092 0.00000 -0.00000 0.00000 0.00000 -0.00092 D99 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00202 D100 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D101 -3.13962 -0.00000 -0.00000 -0.00000 -0.00000 -3.13963 D102 0.00729 -0.00000 -0.00000 0.00000 -0.00000 0.00728 D103 0.00227 0.00000 -0.00000 0.00000 -0.00000 0.00227 D104 -3.13400 0.00000 -0.00000 0.00000 -0.00000 -3.13401 D105 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 D106 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D107 -0.00142 0.00000 0.00000 -0.00000 0.00000 -0.00142 D108 -3.14141 -0.00000 0.00000 -0.00000 0.00000 -3.14141 D109 -0.00169 -0.00000 0.00000 -0.00000 0.00000 -0.00169 D110 -3.14041 -0.00000 -0.00000 0.00000 -0.00000 -3.14041 D111 3.13466 -0.00000 0.00000 -0.00000 0.00000 3.13466 D112 -0.00406 -0.00000 0.00000 -0.00000 0.00000 -0.00406 D113 0.00002 -0.00000 -0.00000 0.00000 -0.00000 0.00001 D114 -3.14099 -0.00000 -0.00000 -0.00000 -0.00000 -3.14099 D115 3.13998 0.00000 -0.00000 0.00000 0.00000 3.13998 D116 -0.00103 0.00000 -0.00000 0.00000 -0.00000 -0.00103 D117 0.00024 0.00000 0.00000 -0.00000 0.00000 0.00024 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13897 0.00000 0.00000 -0.00000 0.00000 3.13897 D120 -0.00120 0.00000 0.00000 -0.00000 0.00000 -0.00120 D121 0.00059 0.00000 -0.00000 0.00000 -0.00000 0.00059 D122 3.14076 -0.00000 -0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 0.00000 -0.00000 0.00000 0.00000 -3.14159 D124 -0.00142 0.00000 0.00000 -0.00000 0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000206 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.587449D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746893 -1.564134 2.599598 2 9 0 -3.557588 -0.955814 1.729735 3 9 0 -6.923197 -0.957229 -1.512979 4 8 0 -0.782841 0.323482 -1.210055 5 7 0 -2.190901 1.985914 0.815887 6 7 0 1.565310 -1.041175 0.233477 7 7 0 -1.983117 2.729346 -0.291906 8 7 0 -3.806825 3.454477 0.811455 9 7 0 8.667537 0.760218 -1.745539 10 6 0 -1.504056 -0.181388 -0.113206 11 6 0 -0.862954 -1.542768 0.272716 12 6 0 -1.381217 0.814030 1.059959 13 6 0 -2.968625 -0.393989 -0.487100 14 6 0 -0.774574 -2.470496 -0.935686 15 6 0 0.493555 -1.360725 0.886905 16 6 0 -3.929622 -0.773399 0.442843 17 6 0 -3.407216 -0.212897 -1.795948 18 6 0 2.658497 -0.932431 1.061718 19 6 0 -5.260532 -0.969395 0.133599 20 6 0 -4.733929 -0.399043 -2.159550 21 6 0 -3.286711 2.421438 1.449941 22 6 0 2.399189 -1.179557 2.382589 23 6 0 -5.637090 -0.774504 -1.183086 24 6 0 3.955957 -0.572926 0.480368 25 6 0 -2.977226 3.597039 -0.246689 26 6 0 5.120937 -0.527779 1.253868 27 6 0 4.037540 -0.266561 -0.881959 28 6 0 6.333090 -0.184576 0.687822 29 6 0 5.244987 0.077260 -1.459725 30 6 0 6.401466 0.120423 -0.675830 31 6 0 7.651555 0.473551 -1.265733 32 1 0 -1.516167 -1.984544 1.025803 33 1 0 -0.338947 1.115951 1.145649 34 1 0 -1.705544 0.376909 1.999105 35 1 0 -0.101742 -2.047471 -1.677242 36 1 0 -1.756315 -2.606970 -1.386010 37 1 0 -0.393781 -3.444133 -0.632787 38 1 0 -1.027185 1.259513 -1.300504 39 1 0 -2.679517 0.075290 -2.539577 40 1 0 -5.971722 -1.259391 0.891297 41 1 0 -5.066862 -0.257686 -3.176750 42 1 0 -3.654078 1.967717 2.355121 43 1 0 3.073912 -1.158355 3.220852 44 1 0 -3.099287 4.356414 -1.000689 45 1 0 5.085765 -0.766936 2.307106 46 1 0 3.138006 -0.301524 -1.477877 47 1 0 7.227693 -0.153358 1.292455 48 1 0 5.299075 0.312998 -2.512659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433427 0.000000 3 F 8.724214 4.673598 0.000000 4 O 4.518477 4.240069 6.279806 0.000000 5 N 4.941165 3.369972 6.039895 2.975022 0.000000 6 N 2.557699 5.337617 8.666713 3.075693 4.859177 7 N 5.852156 4.488473 6.283808 2.841098 1.350211 8 N 7.008586 4.511765 5.880299 4.799387 2.183554 9 N 9.328421 12.824819 15.686768 9.475607 11.223588 10 C 3.786563 2.865861 5.650521 1.406457 2.456048 11 C 2.829566 3.119050 6.344928 2.384935 3.809210 12 C 3.543305 2.884014 6.361675 2.398260 1.445155 13 C 4.970112 2.361542 4.124113 2.411447 2.822511 14 C 3.954060 4.140519 6.358365 2.807430 4.993354 15 C 1.743236 4.157653 7.805797 2.977076 4.290845 16 C 5.210244 1.351953 3.580576 3.719872 3.282700 17 C 6.197039 3.606241 3.605027 2.741956 3.624345 18 C 2.533447 6.251921 9.921620 4.310578 5.665143 19 C 6.521044 2.334063 2.340048 4.850428 4.315321 20 C 7.351622 4.101257 2.350004 4.127310 4.583475 21 C 5.785885 3.399631 5.780858 4.212643 1.338844 22 C 1.710285 5.996622 10.106026 5.029069 5.791692 23 C 7.462403 3.583536 1.340257 4.976950 4.846857 24 C 3.971362 7.626328 11.066937 5.110507 6.666641 25 C 6.971953 4.997153 6.157560 4.057040 2.084010 26 C 4.692258 8.702095 12.365316 6.453694 7.744254 27 C 4.963194 8.061140 11.000590 4.867430 6.837383 28 C 6.063304 9.975264 13.459928 7.382176 8.796923 29 C 6.277350 9.419406 12.212195 6.038018 8.007109 30 C 6.748360 10.301834 13.394357 7.207003 8.918187 31 C 8.171126 11.690201 14.646899 8.435914 10.173216 32 H 2.788371 2.391904 6.061086 3.296030 4.032849 33 H 3.236646 3.872081 7.397211 2.524756 2.072514 34 H 3.184759 2.297558 6.429507 3.339603 2.055353 35 H 4.386930 4.974141 6.909983 2.510693 5.181551 36 H 4.820646 3.959642 5.425351 3.092921 5.111927 37 H 3.909456 4.667217 7.042208 3.831388 5.900315 38 H 5.131387 4.526915 6.302543 0.971617 2.522103 39 H 6.390549 4.478974 4.486515 2.329508 3.892090 40 H 6.939088 2.573554 2.603296 5.817702 4.983202 41 H 8.298961 5.180626 2.589107 4.749577 5.407961 42 H 5.648211 2.991228 5.848474 4.863948 2.123785 43 H 2.442464 6.800091 11.063082 6.058326 6.586998 44 H 7.925154 5.990411 6.566547 4.655567 3.121599 45 H 4.421186 8.664674 12.603350 6.928201 7.921603 46 H 4.892587 7.453043 10.082608 3.979372 6.236263 47 H 6.760154 10.823929 14.448680 8.405866 9.670239 48 H 7.097969 9.901933 12.328697 6.219855 8.365262 6 7 8 9 10 6 N 0.000000 7 N 5.204248 0.000000 8 N 7.028854 2.251474 0.000000 9 N 7.589674 10.928264 13.015644 0.000000 10 C 3.206311 2.955301 4.401961 10.344681 0.000000 11 C 2.479839 4.452474 5.824868 10.010363 1.553481 12 C 3.578670 2.420384 3.594063 10.433177 1.543458 13 C 4.636232 3.280937 4.147230 11.760788 1.526420 14 C 2.980765 5.377117 6.881305 10.012334 2.539416 15 C 1.295276 4.924651 6.456403 8.845459 2.526165 16 C 5.505435 4.074059 4.245691 12.877477 2.557936 17 C 5.434209 3.598193 4.517507 12.114007 2.540597 18 C 1.375815 6.065105 7.817161 6.845021 4.389916 19 C 6.826950 4.960160 4.705677 14.160290 3.846164 20 C 6.768998 4.565291 4.953384 13.457883 3.829750 21 C 6.083715 2.197316 1.321118 12.484983 3.520794 22 C 2.309369 6.452678 7.902997 7.752184 4.739267 23 C 7.345225 5.140300 5.021190 14.397711 4.310267 24 C 2.448551 6.839152 8.751593 5.378747 5.506121 25 C 6.509856 1.320299 1.352119 12.078684 4.057655 26 C 3.734603 7.966547 9.785655 4.820140 6.773434 27 C 2.820664 6.750699 8.845781 4.820468 5.595312 28 C 4.865379 8.866234 10.773851 3.501932 7.877976 29 C 4.202124 7.787351 9.924674 3.501710 6.886914 30 C 5.056140 8.789489 10.841455 2.586251 7.931262 31 C 6.448597 9.943030 12.020612 1.159574 9.251079 32 H 3.318618 4.916824 5.905592 10.905131 2.132806 33 H 3.018518 2.715309 4.196018 9.465848 2.150647 34 H 3.978303 3.295412 3.911179 11.034949 2.194117 35 H 2.728102 5.317585 7.084680 9.208042 2.809797 36 H 4.013433 5.452043 6.765692 10.960105 2.750839 37 H 3.219108 6.383889 7.831062 10.050984 3.485424 38 H 3.790422 2.022742 4.123668 9.717767 1.926987 39 H 5.191809 3.546972 4.890720 11.395405 2.708296 40 H 7.568831 5.763590 5.187842 15.011317 4.704377 41 H 7.498614 5.172443 5.592283 13.846235 4.699438 42 H 6.387239 3.221637 2.148650 13.042073 3.915851 43 H 3.348734 7.281980 8.627164 7.722345 5.747016 44 H 7.239862 2.096559 2.144287 12.326621 4.891221 45 H 4.094966 8.303490 9.956680 5.620073 7.044609 46 H 2.439096 6.067833 8.220661 5.636901 4.839990 47 H 5.828571 9.780552 11.619313 3.483845 8.844213 48 H 4.828670 7.987540 10.189998 3.483535 7.230794 11 12 13 14 15 11 C 0.000000 12 C 2.538276 0.000000 13 C 2.516120 2.524394 0.000000 14 C 1.526016 3.890852 3.054009 0.000000 15 C 1.500162 2.876505 3.848267 2.482254 0.000000 16 C 3.166279 3.065147 1.390058 3.838594 4.484042 17 C 3.538531 3.649035 1.392207 3.573180 4.871471 18 C 3.660008 4.401071 5.861165 4.259254 2.213813 19 C 4.436981 4.368962 2.443194 4.849793 5.816367 20 C 4.712587 4.803901 2.431752 4.633062 6.126363 21 C 4.793265 2.523243 3.432191 5.994420 5.377005 22 C 3.901931 4.473836 6.137235 4.769722 2.429266 23 C 5.049947 5.066275 2.783863 5.155740 6.497179 24 C 4.919920 5.544817 6.994129 5.289981 3.574091 25 C 5.581895 3.464060 3.998272 6.491639 6.157174 26 C 6.148156 6.641992 8.275861 6.582200 4.716050 27 C 5.193922 5.856761 7.018440 5.293077 4.109246 28 C 7.334851 7.787569 9.377963 7.640687 5.960128 29 C 6.552311 7.127286 8.284412 6.557499 5.490954 30 C 7.512506 8.004012 9.386098 7.633868 6.288033 31 C 8.884212 9.333581 10.683965 8.931740 7.696452 32 H 1.090410 2.802034 2.632181 2.152568 2.108892 33 H 2.846996 1.088497 3.443979 4.169453 2.625630 34 H 2.715795 1.085477 2.893246 4.193736 3.015361 35 H 2.153254 4.161431 3.517024 1.086995 2.720450 36 H 2.163790 4.222168 2.678623 1.088683 3.432373 37 H 2.157602 4.687470 3.994299 1.088448 2.727163 38 H 3.217883 2.428081 2.676730 3.756311 3.736718 39 H 3.718468 3.897175 2.125198 3.561222 4.885827 40 H 5.153878 5.039867 3.415772 5.640478 6.466073 41 H 5.587763 5.716839 3.414000 5.323780 6.974828 42 H 4.944724 2.859080 3.758420 6.230465 5.516978 43 H 4.933375 5.329910 7.130597 5.814582 3.485183 44 H 6.436078 4.443706 4.779872 7.212158 7.011221 45 H 6.334660 6.773233 8.533456 6.910962 4.843340 46 H 4.540148 5.301740 6.187175 4.506295 3.702327 47 H 8.272176 8.666212 10.353242 8.623805 6.853526 48 H 7.012331 7.592163 8.541521 6.864685 6.119756 16 17 18 19 20 16 C 0.000000 17 C 2.366274 0.000000 18 C 6.619034 6.743654 0.000000 19 C 1.380350 2.780327 7.973318 0.000000 20 C 2.749455 1.388173 8.081401 2.420981 0.000000 21 C 3.410948 4.182109 6.837007 4.138414 4.803955 22 C 6.631849 7.218653 1.368580 7.985828 8.492445 23 C 2.357773 2.379777 8.595397 1.383271 1.382083 24 C 7.888215 7.715410 1.466497 9.231527 9.083696 25 C 4.525842 4.135301 7.347749 5.119612 4.765891 26 C 9.090143 9.062557 2.502853 10.451073 10.430072 27 C 8.092444 7.500844 2.474474 9.379738 8.865014 28 C 10.282508 10.052039 3.768516 11.633364 11.429455 29 C 9.408338 8.663594 3.750610 10.677082 10.014758 30 C 10.429847 9.878058 4.258802 11.740744 11.245813 31 C 11.772755 11.092734 5.685458 13.067601 12.448315 32 H 2.762513 3.831068 4.305352 3.980807 4.797321 33 H 4.117830 4.453438 3.631472 5.440120 5.703983 34 H 2.948166 4.200713 4.651659 4.234451 5.202656 35 H 4.557486 3.782316 4.045261 5.572657 4.940354 36 H 3.380820 2.936854 5.318460 4.155767 3.786753 37 H 4.559821 4.568876 4.300744 5.513342 5.517289 38 H 3.949193 2.842183 4.895811 4.994588 4.150749 39 H 3.343331 1.079621 6.517609 3.859906 2.142434 40 H 2.146503 3.859162 8.638092 1.078886 3.402940 41 H 3.828933 2.159408 8.837481 3.391526 1.079593 42 H 3.353573 4.695465 7.066284 4.017770 5.210556 43 H 7.544203 8.250285 2.210310 8.889870 9.512501 44 H 5.393350 4.648211 8.085635 5.858484 5.160367 45 H 9.206124 9.448426 2.733132 10.574071 10.794108 46 H 7.339155 6.553546 2.660360 8.577782 7.901997 47 H 11.206782 11.074434 4.640878 12.568398 12.452193 48 H 9.751108 8.751558 4.615184 10.961410 10.064436 21 22 23 24 25 21 C 0.000000 22 C 6.794591 0.000000 23 C 4.761424 8.801130 0.000000 24 C 7.896994 2.531792 9.738288 0.000000 25 C 2.087192 7.657337 5.202126 8.123191 0.000000 26 C 8.912063 3.017737 11.033348 1.399114 9.211191 27 C 8.142957 3.764974 9.692634 1.398731 8.033550 28 C 9.995634 4.397476 12.129860 2.417564 10.092369 29 C 9.314032 4.943837 10.918865 2.418326 9.025801 30 C 10.182060 5.202124 12.082427 2.792498 10.011538 31 C 11.437430 6.605329 13.347380 4.219174 11.124999 32 H 4.767326 4.221242 4.829637 5.677526 5.908299 33 H 3.238240 3.781107 6.088280 4.662736 3.880067 34 H 2.642304 4.406641 5.187402 5.938126 4.126742 35 H 6.316205 4.846664 5.701291 4.826435 6.494258 36 H 5.972405 5.788614 4.296455 6.344348 6.424828 37 H 6.863798 4.692705 5.909487 5.329462 7.510085 38 H 3.744392 5.590553 5.040063 5.600093 3.221369 39 H 4.667906 7.183009 3.362953 7.319137 4.212919 40 H 4.590193 8.503086 2.156423 9.959865 5.817812 41 H 5.634972 9.354037 2.137044 9.740901 5.273590 42 H 1.077114 6.822619 4.896021 8.239065 3.143603 43 H 7.510564 1.076283 9.768498 2.937854 8.441201 44 H 3.128074 8.504516 5.727132 8.733177 1.077064 45 H 8.999934 2.719126 11.276574 2.156636 9.517246 46 H 7.567274 4.027405 8.792777 2.139492 7.355997 47 H 10.826221 5.055287 13.115516 3.397025 10.980656 48 H 9.688315 5.882221 11.070237 3.398094 9.187857 26 27 28 29 30 26 C 0.000000 27 C 2.409095 0.000000 28 C 1.381126 2.782172 0.000000 29 C 2.782993 1.382010 2.421670 0.000000 30 C 2.404923 2.404244 1.399017 1.397783 0.000000 31 C 3.708784 3.708928 2.447011 2.446681 1.426677 32 H 6.798921 6.118389 8.060083 7.492802 8.367518 33 H 5.702973 5.017587 6.813006 6.248773 7.052803 34 H 6.926376 6.457368 8.164213 7.769374 8.540766 35 H 6.178774 4.575781 7.104292 5.757543 6.927792 36 H 7.654318 6.268998 8.695242 7.498583 8.630899 37 H 6.517416 5.458541 7.590752 6.699234 7.673545 38 H 6.893377 5.306178 7.759670 6.384607 7.541393 39 H 8.694884 6.927007 9.576571 7.997740 9.270374 40 H 11.122671 10.213495 12.353340 11.538132 12.548130 41 H 11.112812 9.389158 12.037407 10.459187 11.743940 42 H 9.189187 8.638963 10.351607 9.865102 10.663636 43 H 2.908086 4.307776 4.241076 5.305479 5.281290 44 H 9.823974 8.504134 10.603839 9.388758 10.407376 45 H 1.080621 3.394007 2.125333 3.863551 3.378814 46 H 3.383140 1.079584 3.861669 2.140835 3.386958 47 H 2.140117 3.862378 1.080218 3.399824 2.152151 48 H 3.863337 2.141622 3.399978 1.080356 2.150882 31 32 33 34 35 31 C 0.000000 32 H 9.764245 0.000000 33 H 8.371115 3.318626 0.000000 34 H 9.910793 2.561180 1.772614 0.000000 35 H 8.163240 3.051395 4.246436 4.686718 0.000000 36 H 9.900105 2.502384 4.719997 4.512772 1.770725 37 H 8.970858 2.478118 4.894917 4.821612 1.768287 38 H 8.714326 4.021780 2.545181 3.482324 3.454637 39 H 10.416925 4.278812 4.487999 4.651799 3.448864 40 H 13.901422 4.516183 6.118423 4.701594 6.455628 41 H 12.881957 5.766362 6.551580 6.204083 5.486736 42 H 11.964968 4.685949 3.630210 2.540512 6.708262 43 H 6.614180 5.154575 4.596362 5.166517 5.904797 44 H 11.433612 6.842565 4.767268 5.174722 7.103010 45 H 4.570259 6.834458 5.858477 6.893847 6.665210 46 H 4.584524 5.546377 4.580538 6.000805 3.685654 47 H 2.667771 8.937529 7.673770 8.976819 8.131874 48 H 2.667351 8.015419 6.768697 8.332155 5.953030 36 37 38 39 40 36 H 0.000000 37 H 1.767678 0.000000 38 H 3.935560 4.792842 0.000000 39 H 3.062277 4.609423 2.380732 0.000000 40 H 4.977123 6.181371 5.966349 4.938713 0.000000 41 H 4.436847 6.201845 4.705442 2.493247 4.286163 42 H 6.206877 6.988938 4.556942 5.337520 4.234203 43 H 6.830282 5.665704 6.565649 8.234462 9.341334 44 H 7.102167 8.264603 3.738221 4.568633 6.585421 45 H 7.989924 6.770213 7.381701 9.192349 11.158631 46 H 5.410906 4.802468 4.451642 5.925603 9.461377 47 H 9.690551 8.521891 8.767135 10.624950 13.251747 48 H 7.718425 7.075209 6.510513 7.982178 11.878140 41 42 43 44 45 41 H 0.000000 42 H 6.127804 0.000000 43 H 10.392916 7.469114 0.000000 44 H 5.467771 4.156336 9.292065 0.000000 45 H 11.550231 9.157810 2.244036 10.207120 0.000000 46 H 8.379019 8.122422 4.776643 7.799226 4.282110 47 H 13.082078 11.137377 4.688565 11.499699 2.448234 48 H 10.402853 10.324357 6.323716 9.442868 4.943874 46 47 48 46 H 0.000000 47 H 4.941885 0.000000 48 H 2.473587 4.291381 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900898 0.0620266 0.0603177 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3736984621 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3338825751 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125083.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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1499. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 2313 2227. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1499. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3131 620. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55927188 A.U. after 4 cycles NFock= 4 Conv=0.43D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000615 -0.000003275 -0.000002016 2 9 0.000000395 -0.000003326 -0.000000838 3 9 0.000000126 0.000000025 -0.000000517 4 8 -0.000000220 0.000001375 0.000000635 5 7 -0.000000419 -0.000001818 0.000002937 6 7 0.000000313 0.000000111 -0.000001344 7 7 -0.000000838 -0.000000175 0.000003950 8 7 -0.000000898 -0.000002144 0.000004945 9 7 -0.000000397 0.000004805 0.000000361 10 6 0.000000041 -0.000000293 0.000000012 11 6 0.000000429 -0.000000587 -0.000001814 12 6 -0.000000171 -0.000001782 0.000001340 13 6 0.000000031 -0.000000201 -0.000000124 14 6 0.000000603 0.000000993 -0.000003089 15 6 0.000000461 -0.000001027 -0.000001762 16 6 0.000000210 -0.000001735 -0.000000517 17 6 -0.000000139 0.000001407 0.000000136 18 6 0.000000295 -0.000000649 -0.000001403 19 6 0.000000292 -0.000001687 -0.000000681 20 6 -0.000000110 0.000001509 0.000000032 21 6 -0.000000621 -0.000002824 0.000003665 22 6 0.000000569 -0.000002484 -0.000001664 23 6 0.000000068 -0.000000043 -0.000000431 24 6 0.000000165 0.000000483 -0.000000979 25 6 -0.000001186 -0.000000514 0.000005284 26 6 0.000000241 -0.000000213 -0.000001049 27 6 -0.000000034 0.000002334 -0.000000572 28 6 0.000000096 0.000000881 -0.000000657 29 6 -0.000000217 0.000003443 -0.000000234 30 6 -0.000000124 0.000002721 -0.000000260 31 6 -0.000000263 0.000003876 0.000000085 32 1 0.000000628 -0.000001799 -0.000002380 33 1 -0.000000255 -0.000001627 0.000001651 34 1 0.000000036 -0.000003166 0.000000782 35 1 0.000000417 0.000002205 -0.000002593 36 1 0.000000595 0.000001336 -0.000003184 37 1 0.000000902 0.000000725 -0.000004422 38 1 -0.000000509 0.000001430 0.000001903 39 1 -0.000000272 0.000002607 0.000000477 40 1 0.000000408 -0.000002905 -0.000001014 41 1 -0.000000238 0.000002772 0.000000239 42 1 -0.000000391 -0.000004215 0.000003110 43 1 0.000000598 -0.000003409 -0.000001675 44 1 -0.000001350 0.000000416 0.000006217 45 1 0.000000399 -0.000001630 -0.000001338 46 1 -0.000000069 0.000002869 -0.000000547 47 1 0.000000128 0.000000337 -0.000000728 48 1 -0.000000338 0.000004868 0.000000070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006217 RMS 0.000001820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000115 RMS 0.000000017 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 20 101 DE= 3.50D-11 DEPred=-1.59D-11 R=-2.21D+00 Trust test=-2.21D+00 RLast= 8.84D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 Eigenvalues --- 0.00090 0.00245 0.00324 0.00376 0.00646 Eigenvalues --- 0.00844 0.00993 0.01257 0.01465 0.01610 Eigenvalues --- 0.01791 0.01875 0.01960 0.02122 0.02128 Eigenvalues --- 0.02181 0.02188 0.02201 0.02231 0.02236 Eigenvalues --- 0.02244 0.02247 0.02256 0.02284 0.02288 Eigenvalues --- 0.02308 0.02316 0.02321 0.02335 0.02508 Eigenvalues --- 0.02544 0.02614 0.03289 0.03359 0.04026 Eigenvalues --- 0.04868 0.05002 0.05237 0.05431 0.05670 Eigenvalues --- 0.05708 0.05747 0.06031 0.06538 0.06679 Eigenvalues --- 0.07624 0.08298 0.08627 0.09437 0.12537 Eigenvalues --- 0.14479 0.15432 0.15535 0.15990 0.15995 Eigenvalues --- 0.16000 0.16004 0.16006 0.16009 0.16020 Eigenvalues --- 0.16041 0.16080 0.16112 0.16574 0.17337 Eigenvalues --- 0.18085 0.20087 0.20768 0.21850 0.22193 Eigenvalues --- 0.22370 0.22847 0.23098 0.23929 0.24085 Eigenvalues --- 0.24326 0.24755 0.24783 0.24976 0.25080 Eigenvalues --- 0.25252 0.25881 0.26822 0.27039 0.27947 Eigenvalues --- 0.28915 0.29480 0.29974 0.30774 0.32021 Eigenvalues --- 0.33333 0.33884 0.34344 0.34727 0.34965 Eigenvalues --- 0.35030 0.35077 0.35419 0.35563 0.35883 Eigenvalues --- 0.35940 0.35956 0.35992 0.36035 0.36068 Eigenvalues --- 0.36151 0.36344 0.36517 0.36525 0.36985 Eigenvalues --- 0.37680 0.41807 0.42361 0.42914 0.43118 Eigenvalues --- 0.43559 0.44882 0.45416 0.46488 0.46906 Eigenvalues --- 0.47166 0.47486 0.48024 0.48294 0.48393 Eigenvalues --- 0.48679 0.49941 0.50491 0.51966 0.52745 Eigenvalues --- 0.53526 0.53929 0.56184 0.57235 0.61724 Eigenvalues --- 0.65337 0.66253 1.28774 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-4.90843811D-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: 0.66033 0.33967 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000912 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29424 0.00000 -0.00000 0.00000 0.00000 3.29424 R2 3.23197 0.00000 0.00000 0.00000 0.00000 3.23197 R3 2.55482 -0.00000 0.00000 -0.00000 -0.00000 2.55482 R4 2.53272 -0.00000 -0.00000 0.00000 -0.00000 2.53272 R5 2.65782 -0.00000 -0.00000 0.00000 0.00000 2.65782 R6 1.83609 -0.00000 -0.00000 0.00000 0.00000 1.83609 R7 2.55153 -0.00000 -0.00000 0.00000 0.00000 2.55153 R8 2.73095 -0.00000 -0.00000 0.00000 -0.00000 2.73095 R9 2.53005 0.00000 0.00000 0.00000 0.00000 2.53005 R10 2.44772 -0.00000 0.00000 -0.00000 -0.00000 2.44772 R11 2.59991 -0.00000 -0.00000 -0.00000 -0.00000 2.59991 R12 2.49500 0.00000 -0.00000 0.00000 0.00000 2.49500 R13 2.49655 0.00000 0.00000 -0.00000 -0.00000 2.49655 R14 2.55514 -0.00000 -0.00000 -0.00000 -0.00000 2.55513 R15 2.19128 0.00000 0.00000 -0.00000 -0.00000 2.19128 R16 2.93565 -0.00000 0.00000 -0.00000 -0.00000 2.93565 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88452 0.00000 0.00000 0.00000 0.00000 2.88452 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83490 -0.00000 0.00000 -0.00000 -0.00000 2.83490 R21 2.06058 -0.00000 0.00000 -0.00000 -0.00000 2.06058 R22 2.05696 -0.00000 -0.00000 -0.00000 -0.00000 2.05696 R23 2.05125 0.00000 0.00000 -0.00000 -0.00000 2.05125 R24 2.62683 0.00000 -0.00000 0.00000 0.00000 2.62683 R25 2.63089 0.00000 0.00000 -0.00000 0.00000 2.63089 R26 2.05412 0.00000 0.00000 -0.00000 0.00000 2.05412 R27 2.05731 0.00000 0.00000 -0.00000 -0.00000 2.05731 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 -0.00000 0.00000 -0.00000 2.60848 R30 2.62327 0.00000 -0.00000 0.00000 0.00000 2.62327 R31 2.04019 -0.00000 -0.00000 0.00000 -0.00000 2.04019 R32 2.58624 -0.00000 -0.00000 0.00000 0.00000 2.58624 R33 2.77128 -0.00000 -0.00000 0.00000 -0.00000 2.77128 R34 2.61400 0.00000 0.00000 0.00000 0.00000 2.61400 R35 2.03880 0.00000 0.00000 -0.00000 0.00000 2.03880 R36 2.61176 -0.00000 0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 0.00000 -0.00000 0.00000 0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64394 0.00000 -0.00000 0.00000 -0.00000 2.64394 R41 2.64322 -0.00000 0.00000 -0.00000 -0.00000 2.64322 R42 2.03536 -0.00000 -0.00000 -0.00000 -0.00000 2.03536 R43 2.60995 -0.00000 0.00000 -0.00000 0.00000 2.60995 R44 2.04208 0.00000 -0.00000 0.00000 0.00000 2.04208 R45 2.61162 -0.00000 -0.00000 -0.00000 -0.00000 2.61162 R46 2.04012 -0.00000 0.00000 -0.00000 0.00000 2.04012 R47 2.64376 0.00000 0.00000 0.00000 0.00000 2.64376 R48 2.04132 -0.00000 -0.00000 0.00000 -0.00000 2.04132 R49 2.64143 0.00000 0.00000 -0.00000 0.00000 2.64143 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69603 0.00000 0.00000 -0.00000 0.00000 2.69603 A1 1.56030 -0.00000 0.00000 -0.00000 0.00000 1.56030 A2 1.86446 -0.00000 -0.00000 0.00000 -0.00000 1.86446 A3 2.09305 0.00000 -0.00000 0.00000 0.00000 2.09305 A4 1.91283 -0.00000 -0.00000 -0.00000 -0.00000 1.91283 A5 2.26839 0.00000 -0.00000 0.00000 -0.00000 2.26839 A6 1.95332 0.00000 -0.00000 0.00000 0.00000 1.95332 A7 1.79044 0.00000 0.00000 -0.00000 0.00000 1.79044 A8 1.79170 0.00000 -0.00000 0.00000 0.00000 1.79170 A9 1.87202 -0.00000 0.00000 -0.00000 0.00000 1.87202 A10 1.89700 -0.00000 -0.00000 0.00000 0.00000 1.89700 A11 1.92941 0.00000 -0.00000 0.00000 -0.00000 1.92941 A12 1.92145 0.00000 -0.00000 -0.00000 -0.00000 1.92145 A13 1.91215 -0.00000 -0.00000 0.00000 0.00000 1.91215 A14 1.93090 -0.00000 0.00000 -0.00000 0.00000 1.93090 A15 1.93901 -0.00000 0.00000 -0.00000 0.00000 1.93901 A16 1.94823 0.00000 0.00000 -0.00000 -0.00000 1.94823 A17 1.85396 0.00000 -0.00000 0.00000 0.00000 1.85396 A18 1.92368 -0.00000 -0.00000 -0.00000 -0.00000 1.92368 A19 1.91271 0.00000 0.00000 0.00000 0.00000 1.91271 A20 1.88398 -0.00000 0.00000 0.00000 0.00000 1.88398 A21 1.92838 -0.00000 -0.00000 -0.00000 -0.00000 1.92838 A22 1.90165 0.00000 0.00000 -0.00000 0.00000 1.90165 A23 1.88102 0.00000 0.00000 -0.00000 -0.00000 1.88102 A24 1.89118 0.00000 -0.00000 0.00000 0.00000 1.89118 A25 1.95426 0.00000 0.00000 -0.00000 -0.00000 1.95426 A26 1.90677 -0.00000 -0.00000 0.00000 0.00000 1.90677 A27 2.13823 0.00000 0.00000 0.00000 0.00000 2.13823 A28 2.11114 0.00000 0.00000 -0.00000 -0.00000 2.11114 A29 2.03381 -0.00000 -0.00000 0.00000 -0.00000 2.03381 A30 1.91715 -0.00000 -0.00000 0.00000 -0.00000 1.91715 A31 1.93000 -0.00000 0.00000 -0.00000 0.00000 1.93000 A32 1.92166 0.00000 -0.00000 0.00000 0.00000 1.92166 A33 1.90157 0.00000 0.00000 0.00000 0.00000 1.90157 A34 1.89802 0.00000 0.00000 -0.00000 -0.00000 1.89802 A35 1.89490 0.00000 -0.00000 -0.00000 -0.00000 1.89490 A36 1.98687 0.00000 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1.92593 A55 2.14137 -0.00000 -0.00000 0.00000 -0.00000 2.14137 A56 2.21587 0.00000 0.00000 -0.00000 0.00000 2.21587 A57 1.92422 -0.00000 -0.00000 -0.00000 -0.00000 1.92422 A58 2.10744 0.00000 0.00000 0.00000 0.00000 2.10744 A59 2.25153 0.00000 -0.00000 0.00000 -0.00000 2.25153 A60 2.06725 -0.00000 -0.00000 0.00000 -0.00000 2.06725 A61 2.08313 0.00000 0.00000 -0.00000 0.00000 2.08313 A62 2.13281 -0.00000 -0.00000 0.00000 -0.00000 2.13281 A63 2.12401 0.00000 0.00000 0.00000 0.00000 2.12401 A64 2.08449 -0.00000 -0.00000 0.00000 -0.00000 2.08449 A65 2.07468 0.00000 0.00000 -0.00000 0.00000 2.07468 A66 2.00367 0.00000 0.00000 0.00000 0.00000 2.00367 A67 2.12316 -0.00000 -0.00000 -0.00000 -0.00000 2.12316 A68 2.15634 0.00000 0.00000 0.00000 0.00000 2.15634 A69 2.10856 0.00000 -0.00000 0.00000 -0.00000 2.10856 A70 2.09971 -0.00000 -0.00000 -0.00000 -0.00000 2.09971 A71 2.07490 -0.00000 0.00000 -0.00000 0.00000 2.07490 A72 2.10904 -0.00000 -0.00000 -0.00000 -0.00000 2.10904 A73 2.07365 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000059 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-2.840047D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746894 -1.564132 2.599601 2 9 0 -3.557589 -0.955810 1.729736 3 9 0 -6.923195 -0.957231 -1.512981 4 8 0 -0.782839 0.323480 -1.210054 5 7 0 -2.190901 1.985915 0.815884 6 7 0 1.565310 -1.041175 0.233479 7 7 0 -1.983116 2.729345 -0.291910 8 7 0 -3.806825 3.454478 0.811448 9 7 0 8.667534 0.760221 -1.745542 10 6 0 -1.504055 -0.181388 -0.113205 11 6 0 -0.862954 -1.542768 0.272720 12 6 0 -1.381217 0.814031 1.059958 13 6 0 -2.968624 -0.393990 -0.487100 14 6 0 -0.774574 -2.470499 -0.935681 15 6 0 0.493555 -1.360724 0.886909 16 6 0 -3.929622 -0.773398 0.442843 17 6 0 -3.407215 -0.212900 -1.795949 18 6 0 2.658498 -0.932431 1.061720 19 6 0 -5.260532 -0.969394 0.133599 20 6 0 -4.733927 -0.399046 -2.159552 21 6 0 -3.286711 2.421440 1.449936 22 6 0 2.399190 -1.179556 2.382591 23 6 0 -5.637089 -0.774506 -1.183088 24 6 0 3.955956 -0.572926 0.480369 25 6 0 -2.977225 3.597039 -0.246695 26 6 0 5.120941 -0.527796 1.253865 27 6 0 4.037536 -0.266544 -0.881954 28 6 0 6.333092 -0.184592 0.687818 29 6 0 5.244981 0.077278 -1.459721 30 6 0 6.401464 0.120425 -0.675831 31 6 0 7.651552 0.473553 -1.265735 32 1 0 -1.516167 -1.984542 1.025808 33 1 0 -0.338947 1.115952 1.145650 34 1 0 -1.705546 0.376912 1.999105 35 1 0 -0.101742 -2.047475 -1.677237 36 1 0 -1.756315 -2.606973 -1.386004 37 1 0 -0.393781 -3.444135 -0.632779 38 1 0 -1.027184 1.259510 -1.300505 39 1 0 -2.679514 0.075286 -2.539577 40 1 0 -5.971723 -1.259389 0.891296 41 1 0 -5.066859 -0.257691 -3.176752 42 1 0 -3.654080 1.967720 2.355117 43 1 0 3.073913 -1.158352 3.220854 44 1 0 -3.099285 4.356413 -1.000696 45 1 0 5.085772 -0.766967 2.307099 46 1 0 3.137999 -0.301495 -1.477869 47 1 0 7.227699 -0.153386 1.292446 48 1 0 5.299067 0.313030 -2.512653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433430 0.000000 3 F 8.724216 4.673598 0.000000 4 O 4.518477 4.240069 6.279805 0.000000 5 N 4.941167 3.369972 6.039895 2.975022 0.000000 6 N 2.557699 5.337618 8.666712 3.075691 4.859176 7 N 5.852157 4.488473 6.283809 2.841098 1.350211 8 N 7.008588 4.511764 5.880299 4.799387 2.183554 9 N 9.328420 12.824818 15.686764 9.475603 11.223584 10 C 3.786564 2.865861 5.650521 1.406457 2.456048 11 C 2.829567 3.119050 6.344928 2.384935 3.809210 12 C 3.543307 2.884014 6.361675 2.398260 1.445155 13 C 4.970114 2.361542 4.124113 2.411447 2.822511 14 C 3.954059 4.140519 6.358364 2.807430 4.993354 15 C 1.743236 4.157654 7.805797 2.977076 4.290845 16 C 5.210246 1.351953 3.580576 3.719872 3.282700 17 C 6.197040 3.606241 3.605027 2.741956 3.624345 18 C 2.533447 6.251922 9.921620 4.310577 5.665143 19 C 6.521046 2.334063 2.340048 4.850428 4.315321 20 C 7.351623 4.101257 2.350004 4.127310 4.583475 21 C 5.785887 3.399630 5.780858 4.212643 1.338844 22 C 1.710285 5.996624 10.106027 5.029068 5.791694 23 C 7.462404 3.583536 1.340257 4.976950 4.846857 24 C 3.971362 7.626329 11.066936 5.110505 6.666640 25 C 6.971954 4.997153 6.157560 4.057040 2.084010 26 C 4.692258 8.702099 12.365317 6.453695 7.744262 27 C 4.963193 8.061137 11.000585 4.867422 6.837372 28 C 6.063304 9.975267 13.459928 7.382177 8.796929 29 C 6.277349 9.419403 12.212189 6.038010 8.007098 30 C 6.748360 10.301834 13.394354 7.207000 8.918184 31 C 8.171126 11.690200 14.646895 8.435910 10.173213 32 H 2.788372 2.391905 6.061087 3.296030 4.032849 33 H 3.236647 3.872081 7.397211 2.524756 2.072514 34 H 3.184762 2.297558 6.429507 3.339603 2.055353 35 H 4.386930 4.974141 6.909981 2.510693 5.181551 36 H 4.820645 3.959641 5.425350 3.092922 5.111927 37 H 3.909455 4.667217 7.042208 3.831388 5.900315 38 H 5.131388 4.526915 6.302543 0.971617 2.522103 39 H 6.390549 4.478974 4.486515 2.329508 3.892090 40 H 6.939091 2.573554 2.603296 5.817702 4.983202 41 H 8.298962 5.180626 2.589107 4.749577 5.407961 42 H 5.648214 2.991227 5.848473 4.863948 2.123785 43 H 2.442464 6.800094 11.063084 6.058326 6.587000 44 H 7.925155 5.990410 6.566547 4.655566 3.121599 45 H 4.421187 8.664681 12.603353 6.928206 7.921619 46 H 4.892586 7.453037 10.082601 3.979358 6.236242 47 H 6.760155 10.823934 14.448682 8.405869 9.670251 48 H 7.097969 9.901928 12.328690 6.219844 8.365245 6 7 8 9 10 6 N 0.000000 7 N 5.204247 0.000000 8 N 7.028854 2.251474 0.000000 9 N 7.589673 10.928259 13.015639 0.000000 10 C 3.206310 2.955301 4.401961 10.344679 0.000000 11 C 2.479839 4.452474 5.824867 10.010362 1.553481 12 C 3.578670 2.420384 3.594063 10.433175 1.543458 13 C 4.636231 3.280937 4.147230 11.760784 1.526420 14 C 2.980765 5.377117 6.881305 10.012334 2.539416 15 C 1.295276 4.924651 6.456404 8.845458 2.526165 16 C 5.505435 4.074059 4.245691 12.877474 2.557936 17 C 5.434208 3.598194 4.517507 12.114003 2.540597 18 C 1.375815 6.065105 7.817162 6.845021 4.389916 19 C 6.826950 4.960160 4.705676 14.160288 3.846164 20 C 6.768997 4.565291 4.953383 13.457878 3.829750 21 C 6.083715 2.197316 1.321118 12.484980 3.520794 22 C 2.309369 6.452679 7.902999 7.752184 4.739268 23 C 7.345224 5.140300 5.021189 14.397707 4.310267 24 C 2.448551 6.839151 8.751593 5.378747 5.506120 25 C 6.509855 1.320299 1.352119 12.078679 4.057654 26 C 3.734602 7.966555 9.785665 4.820140 6.773437 27 C 2.820664 6.750685 8.845768 4.820468 5.595307 28 C 4.865378 8.866240 10.773860 3.501932 7.877977 29 C 4.202124 7.787338 9.924661 3.501710 6.886908 30 C 5.056140 8.789485 10.841452 2.586251 7.931260 31 C 6.448596 9.943026 12.020608 1.159574 9.251077 32 H 3.318618 4.916824 5.905592 10.905131 2.132806 33 H 3.018518 2.715309 4.196019 9.465846 2.150647 34 H 3.978304 3.295412 3.911179 11.034949 2.194117 35 H 2.728101 5.317585 7.084680 9.208041 2.809797 36 H 4.013433 5.452043 6.765692 10.960105 2.750839 37 H 3.219108 6.383889 7.831062 10.050985 3.485424 38 H 3.790420 2.022742 4.123668 9.717762 1.926987 39 H 5.191807 3.546972 4.890720 11.395400 2.708296 40 H 7.568831 5.763590 5.187842 15.011315 4.704377 41 H 7.498612 5.172443 5.592282 13.846229 4.699438 42 H 6.387239 3.221637 2.148650 13.042071 3.915850 43 H 3.348734 7.281981 8.627167 7.722345 5.747016 44 H 7.239861 2.096559 2.144286 12.326614 4.891221 45 H 4.094965 8.303506 9.956699 5.620073 7.044614 46 H 2.439096 6.067809 8.220638 5.636901 4.839979 47 H 5.828570 9.780564 11.619327 3.483845 8.844217 48 H 4.828670 7.987519 10.189976 3.483535 7.230786 11 12 13 14 15 11 C 0.000000 12 C 2.538276 0.000000 13 C 2.516121 2.524394 0.000000 14 C 1.526016 3.890852 3.054009 0.000000 15 C 1.500162 2.876505 3.848267 2.482254 0.000000 16 C 3.166279 3.065148 1.390058 3.838594 4.484043 17 C 3.538531 3.649035 1.392207 3.573179 4.871471 18 C 3.660008 4.401072 5.861165 4.259254 2.213813 19 C 4.436981 4.368962 2.443194 4.849793 5.816368 20 C 4.712587 4.803901 2.431752 4.633061 6.126363 21 C 4.793265 2.523243 3.432191 5.994420 5.377005 22 C 3.901931 4.473838 6.137236 4.769721 2.429266 23 C 5.049947 5.066275 2.783863 5.155739 6.497179 24 C 4.919920 5.544817 6.994128 5.289981 3.574091 25 C 5.581895 3.464060 3.998272 6.491639 6.157174 26 C 6.148155 6.641999 8.275863 6.582195 4.716049 27 C 5.193921 5.856753 7.018434 5.293081 4.109246 28 C 7.334851 7.787574 9.377964 7.640683 5.960127 29 C 6.552310 7.127278 8.284407 6.557502 5.490954 30 C 7.512505 8.004011 9.386096 7.633867 6.288032 31 C 8.884211 9.333579 10.683962 8.931740 7.696452 32 H 1.090410 2.802034 2.632181 2.152568 2.108892 33 H 2.846996 1.088497 3.443979 4.169453 2.625631 34 H 2.715794 1.085477 2.893246 4.193736 3.015362 35 H 2.153254 4.161432 3.517023 1.086995 2.720450 36 H 2.163790 4.222168 2.678622 1.088683 3.432373 37 H 2.157602 4.687470 3.994299 1.088448 2.727163 38 H 3.217883 2.428081 2.676730 3.756312 3.736717 39 H 3.718468 3.897175 2.125198 3.561222 4.885827 40 H 5.153878 5.039867 3.415772 5.640477 6.466074 41 H 5.587763 5.716840 3.414000 5.323779 6.974828 42 H 4.944723 2.859080 3.758420 6.230464 5.516979 43 H 4.933376 5.329911 7.130598 5.814582 3.485183 44 H 6.436078 4.443706 4.779872 7.212158 7.011220 45 H 6.334659 6.773246 8.533460 6.910954 4.843340 46 H 4.540148 5.301724 6.187166 4.506304 3.702327 47 H 8.272176 8.666221 10.353244 8.623800 6.853526 48 H 7.012331 7.592150 8.541513 6.864691 6.119756 16 17 18 19 20 16 C 0.000000 17 C 2.366274 0.000000 18 C 6.619034 6.743653 0.000000 19 C 1.380350 2.780327 7.973318 0.000000 20 C 2.749455 1.388173 8.081401 2.420981 0.000000 21 C 3.410948 4.182109 6.837008 4.138414 4.803954 22 C 6.631851 7.218653 1.368580 7.985829 8.492445 23 C 2.357773 2.379777 8.595397 1.383271 1.382083 24 C 7.888215 7.715408 1.466497 9.231527 9.083694 25 C 4.525841 4.135301 7.347749 5.119611 4.765891 26 C 9.090146 9.062558 2.502853 10.451075 10.430072 27 C 8.092440 7.500838 2.474474 9.379733 8.865008 28 C 10.282510 10.052038 3.768516 11.633365 11.429454 29 C 9.408333 8.663587 3.750610 10.677078 10.014752 30 C 10.429846 9.878054 4.258801 11.740742 11.245809 31 C 11.772753 11.092730 5.685458 13.067599 12.448311 32 H 2.762514 3.831069 4.305352 3.980808 4.797322 33 H 4.117830 4.453438 3.631473 5.440120 5.703983 34 H 2.948166 4.200713 4.651660 4.234451 5.202656 35 H 4.557486 3.782315 4.045260 5.572656 4.940353 36 H 3.380819 2.936854 5.318460 4.155766 3.786752 37 H 4.559821 4.568875 4.300743 5.513342 5.517288 38 H 3.949193 2.842183 4.895811 4.994587 4.150749 39 H 3.343331 1.079621 6.517607 3.859906 2.142434 40 H 2.146503 3.859162 8.638093 1.078886 3.402940 41 H 3.828933 2.159408 8.837480 3.391526 1.079593 42 H 3.353572 4.695465 7.066285 4.017769 5.210555 43 H 7.544205 8.250285 2.210310 8.889872 9.512501 44 H 5.393350 4.648211 8.085635 5.858483 5.160367 45 H 9.206129 9.448429 2.733131 10.574076 10.794111 46 H 7.339147 6.553536 2.660360 8.577775 7.901989 47 H 11.206785 11.074435 4.640878 12.568401 12.452194 48 H 9.751101 8.751548 4.615184 10.961404 10.064427 21 22 23 24 25 21 C 0.000000 22 C 6.794593 0.000000 23 C 4.761424 8.801131 0.000000 24 C 7.896995 2.531792 9.738287 0.000000 25 C 2.087192 7.657339 5.202125 8.123190 0.000000 26 C 8.912073 3.017738 11.033349 1.399114 9.211201 27 C 8.142946 3.764973 9.692629 1.398731 8.033535 28 C 9.995642 4.397476 12.129860 2.417564 10.092376 29 C 9.314021 4.943837 10.918860 2.418325 9.025786 30 C 10.182058 5.202124 12.082424 2.792497 10.011534 31 C 11.437427 6.605329 13.347376 4.219174 11.124995 32 H 4.767326 4.221242 4.829638 5.677526 5.908299 33 H 3.238240 3.781108 6.088280 4.662736 3.880067 34 H 2.642304 4.406644 5.187402 5.938127 4.126742 35 H 6.316205 4.846664 5.701289 4.826435 6.494258 36 H 5.972404 5.788614 4.296454 6.344347 6.424828 37 H 6.863798 4.692704 5.909486 5.329462 7.510084 38 H 3.744392 5.590553 5.040063 5.600091 3.221368 39 H 4.667906 7.183008 3.362953 7.319134 4.212919 40 H 4.590193 8.503088 2.156423 9.959865 5.817812 41 H 5.634972 9.354037 2.137044 9.740898 5.273590 42 H 1.077114 6.822622 4.896021 8.239066 3.143603 43 H 7.510566 1.076283 9.768500 2.937854 8.441203 44 H 3.128074 8.504517 5.727132 8.733176 1.077063 45 H 8.999953 2.719127 11.276577 2.156636 9.517264 46 H 7.567253 4.027404 8.792769 2.139492 7.355971 47 H 10.826235 5.055288 13.115518 3.397025 10.980670 48 H 9.688297 5.882220 11.070229 3.398094 9.187833 26 27 28 29 30 26 C 0.000000 27 C 2.409095 0.000000 28 C 1.381126 2.782172 0.000000 29 C 2.782993 1.382010 2.421670 0.000000 30 C 2.404923 2.404244 1.399017 1.397783 0.000000 31 C 3.708784 3.708928 2.447011 2.446681 1.426677 32 H 6.798920 6.118389 8.060083 7.492802 8.367518 33 H 5.702981 5.017577 6.813013 6.248765 7.052802 34 H 6.926384 6.457362 8.164219 7.769368 8.540766 35 H 6.178769 4.575785 7.104288 5.757546 6.927791 36 H 7.654314 6.269002 8.695239 7.498586 8.630898 37 H 6.517409 5.458548 7.590746 6.699241 7.673546 38 H 6.893381 5.306167 7.759673 6.384597 7.541389 39 H 8.694884 6.926999 9.576570 7.997732 9.270370 40 H 11.122673 10.213492 12.353342 11.538128 12.548129 41 H 11.112811 9.389152 12.037405 10.459180 11.743935 42 H 9.189197 8.638953 10.351615 9.865092 10.663635 43 H 2.908087 4.307775 4.241077 5.305479 5.281290 44 H 9.823983 8.504119 10.603846 9.388742 10.407371 45 H 1.080621 3.394007 2.125333 3.863551 3.378814 46 H 3.383140 1.079584 3.861669 2.140835 3.386959 47 H 2.140117 3.862378 1.080218 3.399824 2.152151 48 H 3.863337 2.141622 3.399978 1.080356 2.150882 31 32 33 34 35 31 C 0.000000 32 H 9.764245 0.000000 33 H 8.371113 3.318626 0.000000 34 H 9.910792 2.561179 1.772614 0.000000 35 H 8.163240 3.051395 4.246437 4.686718 0.000000 36 H 9.900105 2.502384 4.719997 4.512772 1.770725 37 H 8.970859 2.478118 4.894917 4.821612 1.768287 38 H 8.714321 4.021780 2.545182 3.482324 3.454637 39 H 10.416920 4.278813 4.487999 4.651799 3.448862 40 H 13.901421 4.516184 6.118423 4.701594 6.455627 41 H 12.881952 5.766362 6.551580 6.204083 5.486735 42 H 11.964966 4.685948 3.630210 2.540512 6.708262 43 H 6.614180 5.154576 4.596363 5.166520 5.904796 44 H 11.433606 6.842565 4.767268 5.174722 7.103010 45 H 4.570259 6.834456 5.858492 6.893861 6.665203 46 H 4.584525 5.546378 4.580520 6.000792 3.685663 47 H 2.667771 8.937529 7.673780 8.976828 8.131869 48 H 2.667351 8.015420 6.768683 8.332145 5.953035 36 37 38 39 40 36 H 0.000000 37 H 1.767678 0.000000 38 H 3.935561 4.792842 0.000000 39 H 3.062277 4.609423 2.380732 0.000000 40 H 4.977122 6.181371 5.966349 4.938713 0.000000 41 H 4.436846 6.201844 4.705442 2.493247 4.286163 42 H 6.206876 6.988937 4.556942 5.337520 4.234203 43 H 6.830281 5.665704 6.565648 8.234461 9.341337 44 H 7.102167 8.264603 3.738221 4.568633 6.585420 45 H 7.989918 6.770200 7.381710 9.192351 11.158636 46 H 5.410913 4.802482 4.451622 5.925592 9.461370 47 H 9.690546 8.521882 8.767141 10.624950 13.251750 48 H 7.718430 7.075220 6.510497 7.982168 11.878134 41 42 43 44 45 41 H 0.000000 42 H 6.127803 0.000000 43 H 10.392917 7.469117 0.000000 44 H 5.467771 4.156336 9.292066 0.000000 45 H 11.550233 9.157829 2.244038 10.207139 0.000000 46 H 8.379010 8.122404 4.776642 7.799199 4.282110 47 H 13.082078 11.137390 4.688566 11.499712 2.448234 48 H 10.402844 10.324341 6.323715 9.442842 4.943875 46 47 48 46 H 0.000000 47 H 4.941885 0.000000 48 H 2.473587 4.291381 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900897 0.0620266 0.0603177 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3737752032 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3339593152 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125083.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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 828. Iteration 1 A*A^-1 deviation from orthogonality is 3.78D-15 for 1329 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2641. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3632 238. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55927188 A.U. after 2 cycles NFock= 2 Conv=0.91D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000659 -0.000003259 -0.000002032 2 9 0.000000405 -0.000003337 -0.000000810 3 9 0.000000122 0.000000024 -0.000000517 4 8 -0.000000235 0.000001385 0.000000624 5 7 -0.000000310 -0.000001808 0.000002822 6 7 0.000000348 0.000000136 -0.000001406 7 7 -0.000000909 -0.000000202 0.000004047 8 7 -0.000000917 -0.000002021 0.000004851 9 7 -0.000000312 0.000004821 0.000000331 10 6 0.000000041 -0.000000280 0.000000027 11 6 0.000000435 -0.000000591 -0.000001826 12 6 -0.000000210 -0.000001745 0.000001345 13 6 0.000000046 -0.000000207 -0.000000142 14 6 0.000000595 0.000000992 -0.000003086 15 6 0.000000374 -0.000001060 -0.000001706 16 6 0.000000217 -0.000001727 -0.000000540 17 6 -0.000000152 0.000001410 0.000000135 18 6 0.000000352 -0.000000653 -0.000001277 19 6 0.000000261 -0.000001694 -0.000000693 20 6 -0.000000102 0.000001512 0.000000041 21 6 -0.000000599 -0.000002884 0.000003669 22 6 0.000000549 -0.000002485 -0.000001708 23 6 0.000000090 -0.000000040 -0.000000425 24 6 0.000000123 0.000000474 -0.000000967 25 6 -0.000001172 -0.000000556 0.000005313 26 6 0.000000309 -0.000000173 -0.000001055 27 6 -0.000000023 0.000002315 -0.000000597 28 6 0.000000102 0.000000938 -0.000000788 29 6 -0.000000088 0.000003428 -0.000000201 30 6 -0.000000011 0.000002738 -0.000000248 31 6 -0.000000556 0.000003801 0.000000199 32 1 0.000000632 -0.000001803 -0.000002380 33 1 -0.000000254 -0.000001636 0.000001648 34 1 0.000000040 -0.000003170 0.000000792 35 1 0.000000421 0.000002209 -0.000002600 36 1 0.000000590 0.000001335 -0.000003187 37 1 0.000000905 0.000000720 -0.000004419 38 1 -0.000000504 0.000001424 0.000001907 39 1 -0.000000276 0.000002609 0.000000476 40 1 0.000000410 -0.000002908 -0.000001012 41 1 -0.000000236 0.000002774 0.000000245 42 1 -0.000000415 -0.000004236 0.000003166 43 1 0.000000579 -0.000003412 -0.000001697 44 1 -0.000001353 0.000000412 0.000006229 45 1 0.000000384 -0.000001602 -0.000001323 46 1 -0.000000083 0.000002838 -0.000000566 47 1 0.000000078 0.000000363 -0.000000728 48 1 -0.000000351 0.000004830 0.000000072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006229 RMS 0.000001819 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 102 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 102 DE= -1.73D-11 DEPred=-2.84D-12 R= 6.08D+00 Trust test= 6.08D+00 RLast= 3.07D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 Eigenvalues --- 0.00103 0.00206 0.00314 0.00386 0.00645 Eigenvalues --- 0.00854 0.00991 0.01271 0.01461 0.01607 Eigenvalues --- 0.01790 0.01875 0.01960 0.02122 0.02128 Eigenvalues --- 0.02181 0.02189 0.02203 0.02230 0.02236 Eigenvalues --- 0.02244 0.02247 0.02256 0.02285 0.02287 Eigenvalues --- 0.02308 0.02316 0.02321 0.02335 0.02509 Eigenvalues --- 0.02544 0.02622 0.03287 0.03357 0.04064 Eigenvalues --- 0.04891 0.05023 0.05231 0.05423 0.05671 Eigenvalues --- 0.05705 0.05745 0.06014 0.06550 0.06676 Eigenvalues --- 0.07582 0.08265 0.08630 0.09442 0.12483 Eigenvalues --- 0.14609 0.15426 0.15507 0.15987 0.15995 Eigenvalues --- 0.15999 0.16003 0.16006 0.16009 0.16017 Eigenvalues --- 0.16034 0.16074 0.16112 0.16501 0.17329 Eigenvalues --- 0.18146 0.20038 0.20677 0.21806 0.22109 Eigenvalues --- 0.22381 0.22869 0.23044 0.23970 0.24040 Eigenvalues --- 0.24314 0.24728 0.24771 0.24980 0.25075 Eigenvalues --- 0.25242 0.25879 0.26790 0.27162 0.28027 Eigenvalues --- 0.28850 0.29474 0.30117 0.30835 0.32179 Eigenvalues --- 0.33417 0.33898 0.34336 0.34751 0.34959 Eigenvalues --- 0.35032 0.35068 0.35390 0.35559 0.35861 Eigenvalues --- 0.35940 0.35956 0.35994 0.36033 0.36058 Eigenvalues --- 0.36141 0.36330 0.36519 0.36539 0.36966 Eigenvalues --- 0.37638 0.41809 0.42375 0.42912 0.43134 Eigenvalues --- 0.43556 0.44961 0.45444 0.46434 0.47018 Eigenvalues --- 0.47182 0.47552 0.47964 0.48264 0.48409 Eigenvalues --- 0.48603 0.49765 0.50505 0.51969 0.52858 Eigenvalues --- 0.53481 0.53959 0.56089 0.57196 0.62082 Eigenvalues --- 0.65263 0.66748 1.28781 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-2.98677807D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.27945 0.72055 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000645 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29424 -0.00000 -0.00000 -0.00000 -0.00000 3.29424 R2 3.23197 0.00000 -0.00000 0.00000 -0.00000 3.23197 R3 2.55482 0.00000 0.00000 -0.00000 0.00000 2.55482 R4 2.53272 -0.00000 0.00000 -0.00000 -0.00000 2.53272 R5 2.65782 -0.00000 -0.00000 -0.00000 -0.00000 2.65782 R6 1.83609 -0.00000 -0.00000 0.00000 -0.00000 1.83609 R7 2.55153 -0.00000 -0.00000 -0.00000 -0.00000 2.55153 R8 2.73095 -0.00000 0.00000 -0.00000 -0.00000 2.73095 R9 2.53005 0.00000 -0.00000 0.00000 0.00000 2.53005 R10 2.44772 0.00000 0.00000 -0.00000 0.00000 2.44772 R11 2.59991 -0.00000 0.00000 -0.00000 0.00000 2.59991 R12 2.49500 -0.00000 -0.00000 0.00000 -0.00000 2.49500 R13 2.49655 0.00000 0.00000 0.00000 0.00000 2.49655 R14 2.55513 -0.00000 0.00000 -0.00000 -0.00000 2.55513 R15 2.19128 0.00000 0.00000 0.00000 0.00000 2.19128 R16 2.93565 -0.00000 0.00000 -0.00000 0.00000 2.93565 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88452 0.00000 -0.00000 0.00000 0.00000 2.88452 R19 2.88375 0.00000 -0.00000 0.00000 0.00000 2.88375 R20 2.83490 -0.00000 0.00000 -0.00000 0.00000 2.83490 R21 2.06058 -0.00000 0.00000 -0.00000 -0.00000 2.06058 R22 2.05696 -0.00000 0.00000 -0.00000 -0.00000 2.05696 R23 2.05125 0.00000 0.00000 0.00000 0.00000 2.05125 R24 2.62683 0.00000 -0.00000 0.00000 0.00000 2.62683 R25 2.63089 0.00000 -0.00000 0.00000 0.00000 2.63089 R26 2.05412 0.00000 -0.00000 0.00000 0.00000 2.05412 R27 2.05731 0.00000 0.00000 0.00000 0.00000 2.05731 R28 2.05687 0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 0.00000 0.00000 -0.00000 -0.00000 2.60848 R30 2.62327 -0.00000 -0.00000 -0.00000 -0.00000 2.62327 R31 2.04019 -0.00000 0.00000 -0.00000 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D115 3.13998 0.00000 -0.00000 -0.00000 -0.00000 3.13998 D116 -0.00103 0.00000 -0.00000 0.00000 -0.00000 -0.00103 D117 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D118 -3.13993 0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D119 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D120 -0.00120 0.00000 0.00000 -0.00000 0.00000 -0.00120 D121 0.00059 0.00000 -0.00000 0.00000 -0.00000 0.00059 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 -3.14159 0.00000 -0.00000 0.00000 -0.00000 -3.14159 D124 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000042 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-5.852524D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746894 -1.564134 2.599599 2 9 0 -3.557589 -0.955813 1.729735 3 9 0 -6.923196 -0.957229 -1.512980 4 8 0 -0.782840 0.323481 -1.210054 5 7 0 -2.190901 1.985915 0.815886 6 7 0 1.565310 -1.041176 0.233478 7 7 0 -1.983116 2.729346 -0.291907 8 7 0 -3.806825 3.454478 0.811451 9 7 0 8.667536 0.760220 -1.745540 10 6 0 -1.504055 -0.181388 -0.113205 11 6 0 -0.862954 -1.542768 0.272717 12 6 0 -1.381217 0.814030 1.059959 13 6 0 -2.968624 -0.393989 -0.487100 14 6 0 -0.774574 -2.470497 -0.935684 15 6 0 0.493555 -1.360725 0.886907 16 6 0 -3.929622 -0.773399 0.442843 17 6 0 -3.407216 -0.212897 -1.795948 18 6 0 2.658498 -0.932432 1.061719 19 6 0 -5.260532 -0.969394 0.133599 20 6 0 -4.733929 -0.399043 -2.159551 21 6 0 -3.286711 2.421439 1.449939 22 6 0 2.399190 -1.179557 2.382590 23 6 0 -5.637089 -0.774504 -1.183087 24 6 0 3.955956 -0.572926 0.480368 25 6 0 -2.977225 3.597039 -0.246691 26 6 0 5.120938 -0.527784 1.253867 27 6 0 4.037539 -0.266556 -0.881957 28 6 0 6.333090 -0.184580 0.687821 29 6 0 5.244985 0.077265 -1.459724 30 6 0 6.401465 0.120424 -0.675831 31 6 0 7.651553 0.473552 -1.265734 32 1 0 -1.516167 -1.984544 1.025805 33 1 0 -0.338947 1.115951 1.145650 34 1 0 -1.705546 0.376909 1.999105 35 1 0 -0.101742 -2.047472 -1.677240 36 1 0 -1.756315 -2.606971 -1.386008 37 1 0 -0.393781 -3.444134 -0.632784 38 1 0 -1.027184 1.259512 -1.300504 39 1 0 -2.679516 0.075290 -2.539577 40 1 0 -5.971722 -1.259391 0.891297 41 1 0 -5.066861 -0.257686 -3.176751 42 1 0 -3.654080 1.967718 2.355119 43 1 0 3.073912 -1.158355 3.220853 44 1 0 -3.099285 4.356414 -1.000692 45 1 0 5.085767 -0.766945 2.307104 46 1 0 3.138004 -0.301516 -1.477875 47 1 0 7.227695 -0.153365 1.292452 48 1 0 5.299072 0.313008 -2.512658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433428 0.000000 3 F 8.724215 4.673598 0.000000 4 O 4.518477 4.240069 6.279806 0.000000 5 N 4.941165 3.369973 6.039895 2.975022 0.000000 6 N 2.557699 5.337618 8.666712 3.075692 4.859177 7 N 5.852156 4.488474 6.283809 2.841098 1.350211 8 N 7.008587 4.511766 5.880299 4.799386 2.183554 9 N 9.328420 12.824819 15.686766 9.475605 11.223586 10 C 3.786564 2.865861 5.650521 1.406457 2.456047 11 C 2.829566 3.119050 6.344928 2.384935 3.809210 12 C 3.543305 2.884014 6.361675 2.398260 1.445155 13 C 4.970113 2.361542 4.124113 2.411447 2.822511 14 C 3.954059 4.140519 6.358365 2.807430 4.993354 15 C 1.743236 4.157653 7.805797 2.977076 4.290845 16 C 5.210245 1.351953 3.580576 3.719872 3.282701 17 C 6.197040 3.606242 3.605027 2.741956 3.624345 18 C 2.533447 6.251921 9.921620 4.310577 5.665143 19 C 6.521045 2.334063 2.340048 4.850428 4.315322 20 C 7.351623 4.101257 2.350004 4.127310 4.583474 21 C 5.785886 3.399631 5.780857 4.212643 1.338844 22 C 1.710285 5.996623 10.106027 5.029068 5.791693 23 C 7.462404 3.583536 1.340257 4.976950 4.846857 24 C 3.971362 7.626328 11.066937 5.110505 6.666640 25 C 6.971953 4.997154 6.157560 4.057040 2.084010 26 C 4.692258 8.702097 12.365316 6.453693 7.744256 27 C 4.963194 8.061140 11.000588 4.867427 6.837379 28 C 6.063304 9.975265 13.459927 7.382176 8.796924 29 C 6.277350 9.419405 12.212192 6.038015 8.007105 30 C 6.748360 10.301834 13.394356 7.207002 8.918185 31 C 8.171126 11.690201 14.646897 8.435912 10.173214 32 H 2.788372 2.391904 6.061087 3.296030 4.032849 33 H 3.236646 3.872081 7.397211 2.524756 2.072514 34 H 3.184761 2.297558 6.429506 3.339603 2.055353 35 H 4.386930 4.974141 6.909982 2.510693 5.181551 36 H 4.820646 3.959642 5.425351 3.092922 5.111927 37 H 3.909455 4.667217 7.042208 3.831388 5.900315 38 H 5.131387 4.526915 6.302543 0.971617 2.522103 39 H 6.390549 4.478974 4.486515 2.329508 3.892090 40 H 6.939090 2.573554 2.603296 5.817702 4.983202 41 H 8.298962 5.180626 2.589107 4.749577 5.407961 42 H 5.648213 2.991229 5.848473 4.863948 2.123785 43 H 2.442464 6.800093 11.063083 6.058326 6.586999 44 H 7.925154 5.990411 6.566547 4.655566 3.121599 45 H 4.421186 8.664677 12.603351 6.928202 7.921607 46 H 4.892587 7.453041 10.082606 3.979368 6.236257 47 H 6.760154 10.823931 14.448680 8.405866 9.670242 48 H 7.097969 9.901931 12.328694 6.219851 8.365257 6 7 8 9 10 6 N 0.000000 7 N 5.204247 0.000000 8 N 7.028854 2.251474 0.000000 9 N 7.589673 10.928260 13.015641 0.000000 10 C 3.206311 2.955301 4.401961 10.344680 0.000000 11 C 2.479839 4.452474 5.824867 10.010362 1.553481 12 C 3.578671 2.420384 3.594064 10.433176 1.543458 13 C 4.636232 3.280937 4.147230 11.760786 1.526420 14 C 2.980765 5.377117 6.881305 10.012334 2.539416 15 C 1.295276 4.924650 6.456404 8.845459 2.526165 16 C 5.505435 4.074060 4.245691 12.877476 2.557936 17 C 5.434209 3.598193 4.517506 12.114005 2.540597 18 C 1.375815 6.065104 7.817161 6.845021 4.389916 19 C 6.826950 4.960160 4.705677 14.160289 3.846164 20 C 6.768998 4.565291 4.953382 13.457880 3.829750 21 C 6.083715 2.197315 1.321118 12.484981 3.520794 22 C 2.309369 6.452678 7.902998 7.752184 4.739267 23 C 7.345225 5.140301 5.021189 14.397709 4.310267 24 C 2.448551 6.839151 8.751593 5.378747 5.506120 25 C 6.509856 1.320299 1.352119 12.078681 4.057654 26 C 3.734603 7.966548 9.785658 4.820140 6.773435 27 C 2.820664 6.750693 8.845777 4.820468 5.595310 28 C 4.865379 8.866234 10.773853 3.501932 7.877976 29 C 4.202124 7.787346 9.924669 3.501710 6.886912 30 C 5.056140 8.789486 10.841454 2.586251 7.931261 31 C 6.448596 9.943027 12.020610 1.159574 9.251078 32 H 3.318618 4.916824 5.905592 10.905131 2.132806 33 H 3.018518 2.715309 4.196019 9.465847 2.150647 34 H 3.978304 3.295412 3.911179 11.034950 2.194117 35 H 2.728101 5.317584 7.084679 9.208041 2.809797 36 H 4.013433 5.452043 6.765692 10.960105 2.750839 37 H 3.219108 6.383888 7.831062 10.050984 3.485424 38 H 3.790421 2.022741 4.123667 9.717764 1.926987 39 H 5.191808 3.546971 4.890718 11.395402 2.708296 40 H 7.568831 5.763591 5.187843 15.011316 4.704377 41 H 7.498613 5.172443 5.592281 13.846232 4.699438 42 H 6.387240 3.221637 2.148650 13.042073 3.915851 43 H 3.348734 7.281980 8.627166 7.722345 5.747016 44 H 7.239861 2.096559 2.144286 12.326617 4.891220 45 H 4.094966 8.303494 9.956685 5.620073 7.044610 46 H 2.439096 6.067825 8.220654 5.636901 4.839986 47 H 5.828570 9.780554 11.619317 3.483845 8.844214 48 H 4.828670 7.987533 10.189990 3.483535 7.230792 11 12 13 14 15 11 C 0.000000 12 C 2.538276 0.000000 13 C 2.516121 2.524394 0.000000 14 C 1.526016 3.890852 3.054009 0.000000 15 C 1.500162 2.876505 3.848267 2.482254 0.000000 16 C 3.166279 3.065148 1.390058 3.838594 4.484043 17 C 3.538531 3.649035 1.392207 3.573180 4.871471 18 C 3.660008 4.401071 5.861165 4.259254 2.213813 19 C 4.436981 4.368962 2.443194 4.849793 5.816367 20 C 4.712587 4.803901 2.431752 4.633062 6.126363 21 C 4.793265 2.523243 3.432191 5.994420 5.377005 22 C 3.901931 4.473837 6.137236 4.769722 2.429266 23 C 5.049947 5.066275 2.783863 5.155740 6.497179 24 C 4.919920 5.544817 6.994128 5.289981 3.574091 25 C 5.581894 3.464060 3.998272 6.491639 6.157173 26 C 6.148155 6.641994 8.275862 6.582198 4.716050 27 C 5.193922 5.856759 7.018438 5.293078 4.109246 28 C 7.334851 7.787570 9.377963 7.640686 5.960128 29 C 6.552311 7.127284 8.284410 6.557499 5.490954 30 C 7.512506 8.004012 9.386097 7.633868 6.288032 31 C 8.884212 9.333580 10.683963 8.931740 7.696452 32 H 1.090410 2.802034 2.632181 2.152568 2.108892 33 H 2.846996 1.088497 3.443979 4.169453 2.625630 34 H 2.715795 1.085477 2.893246 4.193736 3.015362 35 H 2.153254 4.161432 3.517024 1.086995 2.720450 36 H 2.163791 4.222168 2.678622 1.088683 3.432373 37 H 2.157602 4.687470 3.994299 1.088448 2.727163 38 H 3.217883 2.428081 2.676730 3.756311 3.736717 39 H 3.718468 3.897175 2.125198 3.561222 4.885827 40 H 5.153878 5.039867 3.415772 5.640478 6.466073 41 H 5.587763 5.716839 3.414000 5.323780 6.974828 42 H 4.944724 2.859080 3.758420 6.230465 5.516979 43 H 4.933376 5.329910 7.130597 5.814582 3.485183 44 H 6.436078 4.443705 4.779872 7.212158 7.011220 45 H 6.334660 6.773237 8.533457 6.910960 4.843340 46 H 4.540148 5.301736 6.187172 4.506298 3.702327 47 H 8.272176 8.666214 10.353242 8.623804 6.853526 48 H 7.012331 7.592159 8.541518 6.864687 6.119756 16 17 18 19 20 16 C 0.000000 17 C 2.366274 0.000000 18 C 6.619034 6.743654 0.000000 19 C 1.380350 2.780327 7.973318 0.000000 20 C 2.749455 1.388173 8.081401 2.420981 0.000000 21 C 3.410948 4.182108 6.837007 4.138414 4.803954 22 C 6.631850 7.218653 1.368580 7.985829 8.492445 23 C 2.357773 2.379777 8.595397 1.383271 1.382083 24 C 7.888215 7.715409 1.466497 9.231527 9.083695 25 C 4.525842 4.135300 7.347748 5.119612 4.765891 26 C 9.090144 9.062557 2.502853 10.451074 10.430072 27 C 8.092443 7.500842 2.474474 9.379736 8.865012 28 C 10.282508 10.052038 3.768516 11.633364 11.429454 29 C 9.408336 8.663591 3.750610 10.677080 10.014756 30 C 10.429847 9.878056 4.258801 11.740743 11.245811 31 C 11.772754 11.092732 5.685458 13.067600 12.448313 32 H 2.762513 3.831069 4.305352 3.980807 4.797322 33 H 4.117830 4.453438 3.631472 5.440120 5.703983 34 H 2.948165 4.200712 4.651660 4.234451 5.202656 35 H 4.557486 3.782316 4.045260 5.572657 4.940354 36 H 3.380820 2.936855 5.318460 4.155767 3.786753 37 H 4.559821 4.568876 4.300744 5.513342 5.517289 38 H 3.949193 2.842183 4.895811 4.994588 4.150749 39 H 3.343331 1.079621 6.517608 3.859906 2.142434 40 H 2.146503 3.859162 8.638093 1.078886 3.402940 41 H 3.828933 2.159408 8.837480 3.391526 1.079593 42 H 3.353572 4.695464 7.066285 4.017769 5.210554 43 H 7.544204 8.250285 2.210310 8.889871 9.512501 44 H 5.393351 4.648210 8.085634 5.858484 5.160366 45 H 9.206126 9.448426 2.733131 10.574073 10.794108 46 H 7.339152 6.553543 2.660360 8.577780 7.901994 47 H 11.206783 11.074433 4.640877 12.568399 12.452193 48 H 9.751105 8.751554 4.615184 10.961408 10.064433 21 22 23 24 25 21 C 0.000000 22 C 6.794592 0.000000 23 C 4.761424 8.801131 0.000000 24 C 7.896995 2.531792 9.738288 0.000000 25 C 2.087192 7.657338 5.202126 8.123190 0.000000 26 C 8.912066 3.017737 11.033348 1.399114 9.211193 27 C 8.142953 3.764974 9.692632 1.398731 8.033544 28 C 9.995636 4.397476 12.129860 2.417564 10.092369 29 C 9.314028 4.943837 10.918863 2.418325 9.025795 30 C 10.182059 5.202124 12.082425 2.792497 10.011535 31 C 11.437429 6.605329 13.347378 4.219174 11.124996 32 H 4.767326 4.221242 4.829638 5.677526 5.908299 33 H 3.238241 3.781107 6.088280 4.662736 3.880067 34 H 2.642304 4.406643 5.187402 5.938127 4.126742 35 H 6.316205 4.846664 5.701290 4.826435 6.494257 36 H 5.972404 5.788614 4.296454 6.344347 6.424827 37 H 6.863798 4.692704 5.909487 5.329462 7.510084 38 H 3.744392 5.590552 5.040063 5.600091 3.221368 39 H 4.667905 7.183008 3.362953 7.319135 4.212918 40 H 4.590193 8.503088 2.156423 9.959865 5.817813 41 H 5.634971 9.354038 2.137044 9.740899 5.273589 42 H 1.077114 6.822621 4.896020 8.239066 3.143603 43 H 7.510565 1.076283 9.768499 2.937854 8.441202 44 H 3.128074 8.504516 5.727132 8.733176 1.077063 45 H 8.999940 2.719126 11.276575 2.156636 9.517250 46 H 7.567267 4.027405 8.792774 2.139492 7.355988 47 H 10.826225 5.055287 13.115516 3.397025 10.980659 48 H 9.688309 5.882220 11.070234 3.398094 9.187848 26 27 28 29 30 26 C 0.000000 27 C 2.409095 0.000000 28 C 1.381126 2.782172 0.000000 29 C 2.782993 1.382010 2.421670 0.000000 30 C 2.404923 2.404244 1.399017 1.397783 0.000000 31 C 3.708784 3.708928 2.447011 2.446681 1.426677 32 H 6.798921 6.118389 8.060083 7.492802 8.367518 33 H 5.702975 5.017584 6.813008 6.248771 7.052803 34 H 6.926379 6.457367 8.164215 7.769373 8.540767 35 H 6.178772 4.575782 7.104290 5.757543 6.927791 36 H 7.654317 6.268999 8.695241 7.498584 8.630899 37 H 6.517414 5.458543 7.590750 6.699236 7.673546 38 H 6.893377 5.306174 7.759670 6.384603 7.541390 39 H 8.694883 6.927004 9.576570 7.997737 9.270372 40 H 11.122672 10.213494 12.353341 11.538131 12.548129 41 H 11.112811 9.389156 12.037406 10.459184 11.743937 42 H 9.189190 8.638960 10.351610 9.865099 10.663636 43 H 2.908086 4.307776 4.241076 5.305479 5.281290 44 H 9.823975 8.504128 10.603839 9.388751 10.407372 45 H 1.080621 3.394007 2.125333 3.863551 3.378814 46 H 3.383140 1.079584 3.861669 2.140835 3.386958 47 H 2.140117 3.862378 1.080218 3.399824 2.152151 48 H 3.863337 2.141622 3.399978 1.080356 2.150882 31 32 33 34 35 31 C 0.000000 32 H 9.764245 0.000000 33 H 8.371114 3.318626 0.000000 34 H 9.910793 2.561179 1.772614 0.000000 35 H 8.163240 3.051395 4.246437 4.686719 0.000000 36 H 9.900105 2.502384 4.719997 4.512772 1.770725 37 H 8.970859 2.478118 4.894917 4.821612 1.768287 38 H 8.714323 4.021780 2.545182 3.482324 3.454637 39 H 10.416923 4.278813 4.487999 4.651798 3.448864 40 H 13.901421 4.516183 6.118423 4.701594 6.455627 41 H 12.881954 5.766362 6.551580 6.204082 5.486736 42 H 11.964968 4.685949 3.630210 2.540512 6.708262 43 H 6.614180 5.154576 4.596362 5.166519 5.904797 44 H 11.433608 6.842565 4.767268 5.174722 7.103009 45 H 4.570258 6.834457 5.858481 6.893852 6.665208 46 H 4.584524 5.546377 4.580533 6.000802 3.685656 47 H 2.667771 8.937529 7.673773 8.976822 8.131872 48 H 2.667351 8.015419 6.768693 8.332152 5.953031 36 37 38 39 40 36 H 0.000000 37 H 1.767678 0.000000 38 H 3.935561 4.792842 0.000000 39 H 3.062278 4.609423 2.380732 0.000000 40 H 4.977122 6.181371 5.966349 4.938713 0.000000 41 H 4.436847 6.201845 4.705442 2.493247 4.286163 42 H 6.206877 6.988938 4.556941 5.337519 4.234203 43 H 6.830282 5.665704 6.565648 8.234462 9.341335 44 H 7.102166 8.264602 3.738220 4.568632 6.585422 45 H 7.989922 6.770209 7.381702 9.192349 11.158633 46 H 5.410908 4.802472 4.451636 5.925599 9.461375 47 H 9.690550 8.521889 8.767136 10.624949 13.251748 48 H 7.718427 7.075212 6.510508 7.982174 11.878138 41 42 43 44 45 41 H 0.000000 42 H 6.127802 0.000000 43 H 10.392917 7.469116 0.000000 44 H 5.467770 4.156336 9.292065 0.000000 45 H 11.550232 9.157817 2.244036 10.207124 0.000000 46 H 8.379016 8.122417 4.776643 7.799217 4.282110 47 H 13.082077 11.137381 4.688565 11.499701 2.448234 48 H 10.402849 10.324352 6.323716 9.442858 4.943874 46 47 48 46 H 0.000000 47 H 4.941885 0.000000 48 H 2.473587 4.291381 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900898 0.0620266 0.0603177 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3737386150 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3339227275 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125083.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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 225. Iteration 1 A*A^-1 deviation from orthogonality is 3.05D-15 for 3305 2785. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 225. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 3313 2777. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55927188 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 0.000000635 -0.000003261 -0.000002001 2 9 0.000000399 -0.000003323 -0.000000839 3 9 0.000000118 0.000000025 -0.000000525 4 8 -0.000000235 0.000001360 0.000000642 5 7 -0.000000683 -0.000001659 0.000003067 6 7 0.000000255 0.000000132 -0.000001380 7 7 -0.000000746 -0.000000178 0.000003856 8 7 -0.000000926 -0.000002300 0.000005193 9 7 -0.000000446 0.000004786 0.000000391 10 6 0.000000030 -0.000000304 0.000000009 11 6 0.000000429 -0.000000615 -0.000001854 12 6 -0.000000144 -0.000001842 0.000001338 13 6 0.000000034 -0.000000208 -0.000000113 14 6 0.000000601 0.000001019 -0.000003096 15 6 0.000000502 -0.000001024 -0.000001754 16 6 0.000000239 -0.000001723 -0.000000548 17 6 -0.000000114 0.000001411 0.000000162 18 6 0.000000291 -0.000000669 -0.000001426 19 6 0.000000278 -0.000001690 -0.000000686 20 6 -0.000000106 0.000001514 0.000000014 21 6 -0.000000613 -0.000002873 0.000003671 22 6 0.000000519 -0.000002494 -0.000001592 23 6 0.000000065 -0.000000052 -0.000000389 24 6 0.000000218 0.000000500 -0.000000994 25 6 -0.000001075 -0.000000511 0.000005146 26 6 0.000000197 -0.000000223 -0.000001001 27 6 -0.000000028 0.000002326 -0.000000583 28 6 0.000000079 0.000000877 -0.000000624 29 6 -0.000000224 0.000003439 -0.000000247 30 6 -0.000000173 0.000002727 -0.000000312 31 6 -0.000000146 0.000003909 0.000000023 32 1 0.000000632 -0.000001804 -0.000002373 33 1 -0.000000242 -0.000001624 0.000001649 34 1 0.000000041 -0.000003153 0.000000776 35 1 0.000000401 0.000002193 -0.000002577 36 1 0.000000603 0.000001336 -0.000003180 37 1 0.000000902 0.000000727 -0.000004420 38 1 -0.000000505 0.000001442 0.000001900 39 1 -0.000000274 0.000002608 0.000000469 40 1 0.000000412 -0.000002905 -0.000001016 41 1 -0.000000239 0.000002772 0.000000235 42 1 -0.000000350 -0.000004157 0.000003006 43 1 0.000000597 -0.000003413 -0.000001675 44 1 -0.000001364 0.000000458 0.000006184 45 1 0.000000404 -0.000001625 -0.000001355 46 1 -0.000000072 0.000002866 -0.000000543 47 1 0.000000161 0.000000339 -0.000000706 48 1 -0.000000336 0.000004864 0.000000081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006184 RMS 0.000001820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000111 RMS 0.000000020 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= -1.77D-11 DEPred=-5.85D-12 R= 3.03D+00 Trust test= 3.03D+00 RLast= 2.18D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 Eigenvalues --- 0.00094 0.00238 0.00310 0.00376 0.00641 Eigenvalues --- 0.00849 0.00998 0.01252 0.01465 0.01603 Eigenvalues --- 0.01808 0.01877 0.01962 0.02122 0.02129 Eigenvalues --- 0.02180 0.02181 0.02197 0.02231 0.02236 Eigenvalues --- 0.02244 0.02248 0.02256 0.02284 0.02289 Eigenvalues --- 0.02308 0.02316 0.02322 0.02335 0.02509 Eigenvalues --- 0.02544 0.02618 0.03279 0.03346 0.04043 Eigenvalues --- 0.04888 0.05008 0.05234 0.05433 0.05664 Eigenvalues --- 0.05703 0.05748 0.06019 0.06551 0.06714 Eigenvalues --- 0.07552 0.08283 0.08687 0.09483 0.12525 Eigenvalues --- 0.14319 0.15504 0.15557 0.15990 0.15991 Eigenvalues --- 0.16002 0.16003 0.16005 0.16012 0.16023 Eigenvalues --- 0.16042 0.16079 0.16120 0.16608 0.17336 Eigenvalues --- 0.18075 0.20062 0.20469 0.21840 0.22202 Eigenvalues --- 0.22351 0.22892 0.23121 0.23910 0.24112 Eigenvalues --- 0.24318 0.24757 0.24816 0.24979 0.25064 Eigenvalues --- 0.25233 0.25901 0.26683 0.27100 0.27890 Eigenvalues --- 0.28821 0.29460 0.30113 0.30945 0.32856 Eigenvalues --- 0.33371 0.33848 0.34324 0.34762 0.34966 Eigenvalues --- 0.35035 0.35065 0.35393 0.35555 0.35868 Eigenvalues --- 0.35939 0.35958 0.35998 0.36030 0.36069 Eigenvalues --- 0.36149 0.36360 0.36520 0.36570 0.36980 Eigenvalues --- 0.37640 0.41823 0.42381 0.42897 0.43122 Eigenvalues --- 0.43561 0.44872 0.45613 0.46516 0.46966 Eigenvalues --- 0.47179 0.47474 0.47906 0.48273 0.48406 Eigenvalues --- 0.48677 0.49867 0.50391 0.51617 0.52939 Eigenvalues --- 0.53677 0.53997 0.56028 0.57170 0.62168 Eigenvalues --- 0.65426 0.66736 1.28844 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-3.38543229D-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: 0.81929 0.18071 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000243 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29424 0.00000 0.00000 0.00000 0.00000 3.29424 R2 3.23197 -0.00000 0.00000 -0.00000 0.00000 3.23197 R3 2.55482 -0.00000 -0.00000 -0.00000 -0.00000 2.55482 R4 2.53272 -0.00000 0.00000 -0.00000 -0.00000 2.53272 R5 2.65782 -0.00000 0.00000 -0.00000 -0.00000 2.65782 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55153 0.00000 0.00000 0.00000 0.00000 2.55153 R8 2.73095 0.00000 0.00000 0.00000 0.00000 2.73095 R9 2.53005 -0.00000 -0.00000 -0.00000 -0.00000 2.53005 R10 2.44772 -0.00000 -0.00000 -0.00000 -0.00000 2.44772 R11 2.59991 -0.00000 -0.00000 -0.00000 -0.00000 2.59991 R12 2.49500 0.00000 0.00000 0.00000 0.00000 2.49500 R13 2.49655 -0.00000 -0.00000 -0.00000 -0.00000 2.49655 R14 2.55513 0.00000 0.00000 0.00000 0.00000 2.55513 R15 2.19128 -0.00000 -0.00000 -0.00000 -0.00000 2.19128 R16 2.93565 -0.00000 -0.00000 -0.00000 -0.00000 2.93565 R17 2.91671 0.00000 -0.00000 0.00000 0.00000 2.91671 R18 2.88452 -0.00000 -0.00000 -0.00000 -0.00000 2.88452 R19 2.88375 -0.00000 -0.00000 -0.00000 -0.00000 2.88375 R20 2.83490 -0.00000 -0.00000 -0.00000 -0.00000 2.83490 R21 2.06058 0.00000 0.00000 -0.00000 -0.00000 2.06058 R22 2.05696 0.00000 0.00000 0.00000 0.00000 2.05696 R23 2.05125 -0.00000 -0.00000 -0.00000 -0.00000 2.05125 R24 2.62683 -0.00000 -0.00000 -0.00000 -0.00000 2.62683 R25 2.63089 -0.00000 -0.00000 0.00000 -0.00000 2.63089 R26 2.05412 -0.00000 -0.00000 -0.00000 -0.00000 2.05412 R27 2.05731 -0.00000 -0.00000 -0.00000 -0.00000 2.05731 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 0.00000 -0.00000 -0.00000 2.60848 R30 2.62327 0.00000 0.00000 0.00000 0.00000 2.62327 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58624 0.00000 0.00000 0.00000 0.00000 2.58624 R33 2.77128 0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61400 0.00000 -0.00000 0.00000 -0.00000 2.61400 R35 2.03880 -0.00000 -0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03545 -0.00000 -0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64394 -0.00000 -0.00000 0.00000 -0.00000 2.64394 R41 2.64322 -0.00000 0.00000 -0.00000 -0.00000 2.64322 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03536 R43 2.60995 0.00000 0.00000 0.00000 0.00000 2.60995 R44 2.04208 -0.00000 -0.00000 -0.00000 -0.00000 2.04208 R45 2.61162 -0.00000 -0.00000 -0.00000 -0.00000 2.61162 R46 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R47 2.64376 0.00000 0.00000 0.00000 0.00000 2.64376 R48 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64143 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 -2.94956 D43 1.25147 0.00000 0.00000 0.00000 0.00000 1.25147 D44 -0.85269 0.00000 0.00000 0.00000 0.00000 -0.85269 D45 -0.83356 0.00000 0.00000 0.00000 0.00000 -0.83356 D46 -2.91571 -0.00000 0.00000 0.00000 0.00000 -2.91571 D47 1.26332 -0.00000 0.00000 0.00000 0.00000 1.26332 D48 -3.04011 -0.00000 0.00000 -0.00000 -0.00000 -3.04011 D49 0.10113 0.00000 0.00000 -0.00000 -0.00000 0.10113 D50 1.18366 0.00000 0.00000 -0.00000 -0.00000 1.18366 D51 -1.95829 0.00000 0.00000 -0.00000 -0.00000 -1.95829 D52 -0.93784 0.00000 0.00000 -0.00000 -0.00000 -0.93784 D53 2.20340 0.00000 0.00000 -0.00000 -0.00000 2.20340 D54 1.12641 0.00000 -0.00000 -0.00000 -0.00000 1.12641 D55 -0.97300 0.00000 -0.00000 -0.00000 -0.00000 -0.97300 D56 -3.06702 0.00000 -0.00000 -0.00000 -0.00000 -3.06702 D57 -1.04245 -0.00000 -0.00000 -0.00000 -0.00000 -1.04245 D58 3.14133 -0.00000 -0.00000 -0.00000 -0.00000 3.14133 D59 1.04731 -0.00000 -0.00000 -0.00000 -0.00000 1.04731 D60 -3.11341 0.00000 -0.00000 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-0.00000 -0.00000 -0.00302 D79 0.00251 0.00000 0.00000 -0.00000 -0.00000 0.00251 D80 -3.13626 -0.00000 0.00000 -0.00000 -0.00000 -3.13626 D81 0.00087 0.00000 0.00000 -0.00000 -0.00000 0.00087 D82 -3.14061 0.00000 0.00000 0.00000 0.00000 -3.14061 D83 3.13586 -0.00000 -0.00000 -0.00000 -0.00000 3.13586 D84 -0.00562 -0.00000 -0.00000 -0.00000 -0.00000 -0.00562 D85 0.00360 -0.00000 0.00000 0.00000 0.00000 0.00360 D86 -3.13951 0.00000 0.00000 0.00000 0.00000 -3.13951 D87 -3.13985 0.00000 -0.00000 0.00000 0.00000 -3.13985 D88 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D89 -3.07090 0.00000 0.00000 0.00000 0.00000 -3.07090 D90 0.07039 0.00000 0.00000 0.00000 0.00000 0.07039 D91 0.07261 0.00000 0.00000 0.00000 0.00000 0.07261 D92 -3.06928 0.00000 0.00000 0.00000 0.00000 -3.06928 D93 -3.14131 -0.00000 -0.00000 -0.00000 -0.00000 -3.14131 D94 -0.00070 -0.00000 -0.00000 -0.00000 -0.00000 -0.00070 D95 -0.00256 -0.00000 0.00000 -0.00000 -0.00000 -0.00256 D96 3.13805 -0.00000 0.00000 -0.00000 -0.00000 3.13805 D97 3.13969 0.00000 -0.00000 0.00000 0.00000 3.13969 D98 -0.00092 0.00000 -0.00000 0.00000 0.00000 -0.00092 D99 -0.00202 -0.00000 -0.00000 0.00000 0.00000 -0.00202 D100 3.14057 -0.00000 -0.00000 0.00000 0.00000 3.14057 D101 -3.13963 -0.00000 0.00000 -0.00000 -0.00000 -3.13963 D102 0.00728 0.00000 0.00000 -0.00000 0.00000 0.00728 D103 0.00227 -0.00000 0.00000 -0.00000 0.00000 0.00227 D104 -3.13401 0.00000 0.00000 0.00000 0.00000 -3.13401 D105 3.14046 0.00000 -0.00000 0.00000 0.00000 3.14046 D106 0.00048 0.00000 -0.00000 0.00000 0.00000 0.00048 D107 -0.00142 -0.00000 -0.00000 0.00000 -0.00000 -0.00142 D108 -3.14141 0.00000 -0.00000 -0.00000 -0.00000 -3.14141 D109 -0.00169 0.00000 -0.00000 -0.00000 -0.00000 -0.00169 D110 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D111 3.13466 -0.00000 -0.00000 -0.00000 -0.00000 3.13466 D112 -0.00406 -0.00000 -0.00000 -0.00000 -0.00000 -0.00406 D113 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 D114 -3.14099 0.00000 0.00000 -0.00000 -0.00000 -3.14099 D115 3.13998 0.00000 0.00000 0.00000 0.00000 3.13998 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00024 -0.00000 -0.00000 0.00000 0.00000 0.00024 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13897 -0.00000 -0.00000 -0.00000 -0.00000 3.13897 D120 -0.00120 -0.00000 -0.00000 0.00000 0.00000 -0.00120 D121 0.00059 -0.00000 0.00000 -0.00000 -0.00000 0.00059 D122 3.14076 -0.00000 -0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D124 -0.00142 -0.00000 -0.00000 -0.00000 -0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000012 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-3.340955D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746894 -1.564130 2.599600 2 9 0 -3.557589 -0.955814 1.729734 3 9 0 -6.923195 -0.957232 -1.512983 4 8 0 -0.782840 0.323483 -1.210053 5 7 0 -2.190903 1.985915 0.815887 6 7 0 1.565311 -1.041174 0.233478 7 7 0 -1.983118 2.729347 -0.291906 8 7 0 -3.806829 3.454476 0.811452 9 7 0 8.667538 0.760213 -1.745542 10 6 0 -1.504056 -0.181387 -0.113205 11 6 0 -0.862954 -1.542767 0.272718 12 6 0 -1.381219 0.814031 1.059960 13 6 0 -2.968624 -0.393989 -0.487100 14 6 0 -0.774573 -2.470496 -0.935683 15 6 0 0.493556 -1.360723 0.886907 16 6 0 -3.929622 -0.773400 0.442842 17 6 0 -3.407215 -0.212897 -1.795948 18 6 0 2.658498 -0.932430 1.061719 19 6 0 -5.260531 -0.969396 0.133597 20 6 0 -4.733928 -0.399043 -2.159552 21 6 0 -3.286715 2.421438 1.449939 22 6 0 2.399190 -1.179554 2.382590 23 6 0 -5.637088 -0.774506 -1.183089 24 6 0 3.955957 -0.572925 0.480368 25 6 0 -2.977228 3.597039 -0.246690 26 6 0 5.120939 -0.527786 1.253866 27 6 0 4.037539 -0.266555 -0.881957 28 6 0 6.333092 -0.184584 0.687820 29 6 0 5.244985 0.077265 -1.459724 30 6 0 6.401467 0.120421 -0.675832 31 6 0 7.651555 0.473548 -1.265736 32 1 0 -1.516166 -1.984542 1.025806 33 1 0 -0.338949 1.115953 1.145652 34 1 0 -1.705547 0.376910 1.999106 35 1 0 -0.101741 -2.047470 -1.677240 36 1 0 -1.756314 -2.606970 -1.386007 37 1 0 -0.393780 -3.444132 -0.632783 38 1 0 -1.027185 1.259514 -1.300503 39 1 0 -2.679515 0.075291 -2.539576 40 1 0 -5.971722 -1.259393 0.891295 41 1 0 -5.066859 -0.257687 -3.176752 42 1 0 -3.654083 1.967716 2.355120 43 1 0 3.073913 -1.158350 3.220853 44 1 0 -3.099289 4.356414 -1.000690 45 1 0 5.085769 -0.766948 2.307103 46 1 0 3.138004 -0.301513 -1.477874 47 1 0 7.227697 -0.153371 1.292450 48 1 0 5.299073 0.313008 -2.512658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433429 0.000000 3 F 8.724215 4.673598 0.000000 4 O 4.518476 4.240069 6.279806 0.000000 5 N 4.941164 3.369973 6.039895 2.975022 0.000000 6 N 2.557699 5.337619 8.666712 3.075693 4.859178 7 N 5.852155 4.488474 6.283809 2.841099 1.350211 8 N 7.008586 4.511765 5.880298 4.799387 2.183554 9 N 9.328420 12.824820 15.686767 9.475607 11.223591 10 C 3.786563 2.865861 5.650521 1.406457 2.456048 11 C 2.829566 3.119050 6.344928 2.384935 3.809210 12 C 3.543304 2.884014 6.361675 2.398260 1.445155 13 C 4.970113 2.361542 4.124113 2.411447 2.822511 14 C 3.954060 4.140518 6.358364 2.807430 4.993354 15 C 1.743236 4.157654 7.805797 2.977076 4.290845 16 C 5.210245 1.351953 3.580576 3.719872 3.282700 17 C 6.197040 3.606242 3.605027 2.741956 3.624344 18 C 2.533447 6.251922 9.921620 4.310577 5.665145 19 C 6.521046 2.334063 2.340048 4.850428 4.315321 20 C 7.351623 4.101257 2.350004 4.127310 4.583474 21 C 5.785885 3.399630 5.780857 4.212643 1.338844 22 C 1.710285 5.996624 10.106027 5.029068 5.791693 23 C 7.462404 3.583536 1.340257 4.976950 4.846857 24 C 3.971362 7.626329 11.066937 5.110506 6.666643 25 C 6.971952 4.997153 6.157559 4.057040 2.084010 26 C 4.692258 8.702098 12.365317 6.453694 7.744260 27 C 4.963194 8.061141 11.000588 4.867427 6.837382 28 C 6.063304 9.975267 13.459928 7.382177 8.796929 29 C 6.277350 9.419406 12.212192 6.038016 8.007109 30 C 6.748360 10.301836 13.394356 7.207003 8.918190 31 C 8.171126 11.690202 14.646897 8.435914 10.173220 32 H 2.788372 2.391904 6.061087 3.296030 4.032849 33 H 3.236644 3.872082 7.397211 2.524756 2.072514 34 H 3.184760 2.297558 6.429507 3.339602 2.055353 35 H 4.386930 4.974140 6.909981 2.510693 5.181551 36 H 4.820646 3.959641 5.425350 3.092922 5.111927 37 H 3.909456 4.667216 7.042208 3.831388 5.900315 38 H 5.131386 4.526915 6.302543 0.971617 2.522103 39 H 6.390549 4.478974 4.486515 2.329508 3.892090 40 H 6.939090 2.573554 2.603296 5.817702 4.983202 41 H 8.298961 5.180626 2.589107 4.749577 5.407961 42 H 5.648212 2.991228 5.848472 4.863948 2.123785 43 H 2.442464 6.800094 11.063083 6.058325 6.586999 44 H 7.925153 5.990411 6.566546 4.655566 3.121599 45 H 4.421186 8.664679 12.603352 6.928203 7.921612 46 H 4.892587 7.453042 10.082605 3.979368 6.236258 47 H 6.760154 10.823933 14.448681 8.405868 9.670247 48 H 7.097969 9.901932 12.328694 6.219852 8.365260 6 7 8 9 10 6 N 0.000000 7 N 5.204249 0.000000 8 N 7.028856 2.251474 0.000000 9 N 7.589674 10.928267 13.015648 0.000000 10 C 3.206311 2.955301 4.401961 10.344682 0.000000 11 C 2.479839 4.452474 5.824867 10.010362 1.553481 12 C 3.578672 2.420384 3.594063 10.433180 1.543458 13 C 4.636232 3.280937 4.147229 11.760787 1.526420 14 C 2.980764 5.377117 6.881305 10.012333 2.539416 15 C 1.295276 4.924651 6.456404 8.845459 2.526165 16 C 5.505435 4.074060 4.245690 12.877477 2.557936 17 C 5.434209 3.598193 4.517506 12.114006 2.540597 18 C 1.375815 6.065106 7.817163 6.845021 4.389916 19 C 6.826950 4.960160 4.705676 14.160290 3.846164 20 C 6.768997 4.565291 4.953382 13.457880 3.829750 21 C 6.083717 2.197316 1.321118 12.484987 3.520794 22 C 2.309369 6.452678 7.902998 7.752184 4.739267 23 C 7.345225 5.140300 5.021188 14.397710 4.310267 24 C 2.448551 6.839154 8.751596 5.378747 5.506121 25 C 6.509857 1.320299 1.352119 12.078688 4.057654 26 C 3.734602 7.966553 9.785663 4.820140 6.773436 27 C 2.820664 6.750696 8.845780 4.820468 5.595311 28 C 4.865379 8.866240 10.773859 3.501932 7.877977 29 C 4.202124 7.787350 9.924674 3.501710 6.886913 30 C 5.056140 8.789491 10.841459 2.586251 7.931262 31 C 6.448596 9.943033 12.020616 1.159574 9.251080 32 H 3.318618 4.916824 5.905591 10.905131 2.132806 33 H 3.018520 2.715309 4.196019 9.465852 2.150647 34 H 3.978306 3.295412 3.911179 11.034953 2.194117 35 H 2.728101 5.317585 7.084679 9.208040 2.809797 36 H 4.013432 5.452043 6.765691 10.960104 2.750839 37 H 3.219107 6.383889 7.831061 10.050981 3.485424 38 H 3.790422 2.022742 4.123668 9.717767 1.926987 39 H 5.191808 3.546971 4.890718 11.395403 2.708296 40 H 7.568831 5.763590 5.187842 15.011317 4.704377 41 H 7.498613 5.172443 5.592281 13.846232 4.699438 42 H 6.387241 3.221637 2.148650 13.042079 3.915850 43 H 3.348734 7.281980 8.627166 7.722345 5.747016 44 H 7.239863 2.096559 2.144286 12.326625 4.891220 45 H 4.094966 8.303498 9.956691 5.620073 7.044612 46 H 2.439096 6.067827 8.220656 5.636901 4.839987 47 H 5.828570 9.780560 11.619324 3.483845 8.844215 48 H 4.828670 7.987537 10.189994 3.483535 7.230792 11 12 13 14 15 11 C 0.000000 12 C 2.538276 0.000000 13 C 2.516121 2.524394 0.000000 14 C 1.526016 3.890852 3.054008 0.000000 15 C 1.500162 2.876505 3.848267 2.482254 0.000000 16 C 3.166279 3.065148 1.390058 3.838593 4.484043 17 C 3.538531 3.649035 1.392207 3.573179 4.871471 18 C 3.660008 4.401073 5.861166 4.259253 2.213813 19 C 4.436981 4.368962 2.443194 4.849792 5.816368 20 C 4.712587 4.803901 2.431752 4.633061 6.126363 21 C 4.793265 2.523243 3.432190 5.994419 5.377006 22 C 3.901931 4.473838 6.137236 4.769721 2.429266 23 C 5.049947 5.066275 2.783863 5.155739 6.497179 24 C 4.919920 5.544820 6.994129 5.289980 3.574091 25 C 5.581894 3.464060 3.998271 6.491639 6.157174 26 C 6.148155 6.641998 8.275863 6.582197 4.716049 27 C 5.193922 5.856761 7.018438 5.293077 4.109246 28 C 7.334851 7.787574 9.377964 7.640684 5.960128 29 C 6.552311 7.127287 8.284411 6.557498 5.490954 30 C 7.512505 8.004015 9.386098 7.633866 6.288032 31 C 8.884212 9.333584 10.683965 8.931739 7.696452 32 H 1.090410 2.802034 2.632181 2.152568 2.108892 33 H 2.846996 1.088497 3.443979 4.169453 2.625631 34 H 2.715794 1.085477 2.893246 4.193736 3.015362 35 H 2.153254 4.161432 3.517023 1.086995 2.720450 36 H 2.163790 4.222168 2.678622 1.088683 3.432373 37 H 2.157602 4.687470 3.994299 1.088448 2.727163 38 H 3.217883 2.428081 2.676730 3.756312 3.736717 39 H 3.718468 3.897175 2.125198 3.561222 4.885827 40 H 5.153878 5.039867 3.415772 5.640477 6.466073 41 H 5.587763 5.716839 3.414000 5.323780 6.974828 42 H 4.944723 2.859080 3.758419 6.230464 5.516979 43 H 4.933376 5.329910 7.130597 5.814582 3.485183 44 H 6.436078 4.443705 4.779872 7.212158 7.011220 45 H 6.334660 6.773240 8.533458 6.910958 4.843340 46 H 4.540148 5.301737 6.187171 4.506297 3.702327 47 H 8.272176 8.666218 10.353243 8.623802 6.853526 48 H 7.012331 7.592162 8.541519 6.864686 6.119756 16 17 18 19 20 16 C 0.000000 17 C 2.366274 0.000000 18 C 6.619035 6.743654 0.000000 19 C 1.380350 2.780327 7.973318 0.000000 20 C 2.749455 1.388173 8.081401 2.420981 0.000000 21 C 3.410947 4.182108 6.837009 4.138413 4.803953 22 C 6.631851 7.218653 1.368581 7.985829 8.492445 23 C 2.357773 2.379777 8.595397 1.383271 1.382083 24 C 7.888216 7.715409 1.466497 9.231528 9.083695 25 C 4.525842 4.135300 7.347750 5.119611 4.765890 26 C 9.090145 9.062557 2.502853 10.451074 10.430072 27 C 8.092443 7.500842 2.474474 9.379736 8.865012 28 C 10.282510 10.052039 3.768516 11.633365 11.429455 29 C 9.408337 8.663591 3.750610 10.677081 10.014756 30 C 10.429848 9.878056 4.258801 11.740744 11.245811 31 C 11.772755 11.092733 5.685458 13.067601 12.448313 32 H 2.762513 3.831069 4.305352 3.980807 4.797322 33 H 4.117830 4.453438 3.631475 5.440120 5.703983 34 H 2.948166 4.200713 4.651661 4.234451 5.202656 35 H 4.557485 3.782315 4.045260 5.572656 4.940353 36 H 3.380819 2.936854 5.318459 4.155765 3.786753 37 H 4.559820 4.568876 4.300742 5.513341 5.517288 38 H 3.949193 2.842183 4.895811 4.994588 4.150749 39 H 3.343331 1.079621 6.517608 3.859906 2.142434 40 H 2.146503 3.859162 8.638093 1.078886 3.402940 41 H 3.828933 2.159408 8.837480 3.391526 1.079593 42 H 3.353572 4.695464 7.066287 4.017768 5.210554 43 H 7.544205 8.250285 2.210310 8.889871 9.512501 44 H 5.393350 4.648210 8.085636 5.858483 5.160366 45 H 9.206127 9.448427 2.733131 10.574074 10.794109 46 H 7.339152 6.553542 2.660360 8.577780 7.901994 47 H 11.206785 11.074434 4.640878 12.568400 12.452194 48 H 9.751106 8.751554 4.615184 10.961408 10.064432 21 22 23 24 25 21 C 0.000000 22 C 6.794593 0.000000 23 C 4.761423 8.801131 0.000000 24 C 7.896998 2.531792 9.738288 0.000000 25 C 2.087192 7.657338 5.202125 8.123194 0.000000 26 C 8.912071 3.017737 11.033349 1.399114 9.211198 27 C 8.142956 3.764974 9.692632 1.398731 8.033547 28 C 9.995642 4.397476 12.129861 2.417564 10.092375 29 C 9.314032 4.943837 10.918863 2.418325 9.025800 30 C 10.182064 5.202124 12.082426 2.792497 10.011541 31 C 11.437435 6.605329 13.347379 4.219174 11.125003 32 H 4.767325 4.221242 4.829638 5.677526 5.908299 33 H 3.238241 3.781108 6.088280 4.662739 3.880067 34 H 2.642304 4.406643 5.187402 5.938130 4.126742 35 H 6.316205 4.846664 5.701289 4.826434 6.494258 36 H 5.972404 5.788614 4.296454 6.344347 6.424827 37 H 6.863798 4.692704 5.909486 5.329460 7.510084 38 H 3.744392 5.590552 5.040063 5.600093 3.221369 39 H 4.667905 7.183008 3.362953 7.319135 4.212918 40 H 4.590193 8.503088 2.156423 9.959865 5.817812 41 H 5.634971 9.354037 2.137044 9.740899 5.273588 42 H 1.077114 6.822622 4.896020 8.239069 3.143603 43 H 7.510566 1.076283 9.768499 2.937854 8.441202 44 H 3.128074 8.504516 5.727131 8.733179 1.077063 45 H 8.999945 2.719126 11.276576 2.156636 9.517256 46 H 7.567269 4.027405 8.792774 2.139492 7.355990 47 H 10.826231 5.055288 13.115517 3.397025 10.980666 48 H 9.688313 5.882220 11.070233 3.398094 9.187853 26 27 28 29 30 26 C 0.000000 27 C 2.409095 0.000000 28 C 1.381126 2.782172 0.000000 29 C 2.782993 1.382010 2.421670 0.000000 30 C 2.404923 2.404244 1.399017 1.397783 0.000000 31 C 3.708784 3.708928 2.447011 2.446681 1.426677 32 H 6.798921 6.118389 8.060083 7.492802 8.367518 33 H 5.702979 5.017587 6.813012 6.248774 7.052807 34 H 6.926382 6.457369 8.164218 7.769375 8.540770 35 H 6.178771 4.575781 7.104289 5.757543 6.927790 36 H 7.654316 6.268999 8.695240 7.498583 8.630898 37 H 6.517411 5.458541 7.590747 6.699234 7.673543 38 H 6.893379 5.306175 7.759672 6.384605 7.541393 39 H 8.694883 6.927003 9.576570 7.997737 9.270372 40 H 11.122673 10.213494 12.353342 11.538131 12.548130 41 H 11.112811 9.389155 12.037406 10.459183 11.743937 42 H 9.189195 8.638963 10.351615 9.865103 10.663641 43 H 2.908087 4.307776 4.241076 5.305479 5.281290 44 H 9.823980 8.504132 10.603845 9.388756 10.407379 45 H 1.080621 3.394007 2.125333 3.863551 3.378814 46 H 3.383140 1.079584 3.861669 2.140835 3.386958 47 H 2.140117 3.862378 1.080218 3.399824 2.152151 48 H 3.863337 2.141622 3.399978 1.080356 2.150882 31 32 33 34 35 31 C 0.000000 32 H 9.764245 0.000000 33 H 8.371119 3.318626 0.000000 34 H 9.910797 2.561179 1.772614 0.000000 35 H 8.163239 3.051395 4.246437 4.686719 0.000000 36 H 9.900104 2.502384 4.719998 4.512772 1.770725 37 H 8.970856 2.478119 4.894917 4.821612 1.768287 38 H 8.714326 4.021780 2.545181 3.482324 3.454637 39 H 10.416923 4.278813 4.487999 4.651798 3.448863 40 H 13.901422 4.516183 6.118423 4.701594 6.455626 41 H 12.881954 5.766363 6.551579 6.204082 5.486735 42 H 11.964973 4.685948 3.630210 2.540512 6.708261 43 H 6.614180 5.154576 4.596362 5.166520 5.904797 44 H 11.433615 6.842564 4.767268 5.174722 7.103009 45 H 4.570259 6.834457 5.858485 6.893855 6.665206 46 H 4.584524 5.546377 4.580535 6.000803 3.685656 47 H 2.667771 8.937529 7.673777 8.976826 8.131871 48 H 2.667351 8.015419 6.768696 8.332154 5.953031 36 37 38 39 40 36 H 0.000000 37 H 1.767678 0.000000 38 H 3.935561 4.792842 0.000000 39 H 3.062278 4.609423 2.380732 0.000000 40 H 4.977121 6.181370 5.966349 4.938713 0.000000 41 H 4.436847 6.201845 4.705442 2.493247 4.286163 42 H 6.206876 6.988937 4.556942 5.337519 4.234202 43 H 6.830282 5.665704 6.565647 8.234461 9.341336 44 H 7.102167 8.264603 3.738221 4.568632 6.585421 45 H 7.989921 6.770206 7.381704 9.192350 11.158634 46 H 5.410908 4.802471 4.451636 5.925599 9.461374 47 H 9.690548 8.521885 8.767138 10.624950 13.251750 48 H 7.718426 7.075210 6.510509 7.982174 11.878138 41 42 43 44 45 41 H 0.000000 42 H 6.127802 0.000000 43 H 10.392916 7.469117 0.000000 44 H 5.467770 4.156336 9.292065 0.000000 45 H 11.550232 9.157821 2.244037 10.207130 0.000000 46 H 8.379015 8.122418 4.776643 7.799219 4.282110 47 H 13.082078 11.137387 4.688565 11.499708 2.448234 48 H 10.402849 10.324355 6.323716 9.442863 4.943874 46 47 48 46 H 0.000000 47 H 4.941885 0.000000 48 H 2.473587 4.291381 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900898 0.0620266 0.0603177 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3736755662 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3338596780 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125083.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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 828. Iteration 1 A*A^-1 deviation from orthogonality is 3.51D-15 for 3305 2785. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 994. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 1612 988. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55927188 A.U. after 1 cycles NFock= 1 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 0.000000661 -0.000003298 -0.000002039 2 9 0.000000411 -0.000003326 -0.000000817 3 9 0.000000109 0.000000054 -0.000000504 4 8 -0.000000237 0.000001364 0.000000632 5 7 -0.000000487 -0.000001752 0.000002930 6 7 0.000000310 0.000000190 -0.000001381 7 7 -0.000000896 -0.000000271 0.000003927 8 7 -0.000000914 -0.000002088 0.000005061 9 7 -0.000000437 0.000004890 0.000000393 10 6 0.000000023 -0.000000283 0.000000019 11 6 0.000000424 -0.000000596 -0.000001852 12 6 -0.000000173 -0.000001816 0.000001338 13 6 0.000000048 -0.000000220 -0.000000143 14 6 0.000000595 0.000001005 -0.000003089 15 6 0.000000429 -0.000001078 -0.000001717 16 6 0.000000218 -0.000001724 -0.000000543 17 6 -0.000000129 0.000001382 0.000000139 18 6 0.000000337 -0.000000643 -0.000001332 19 6 0.000000256 -0.000001661 -0.000000681 20 6 -0.000000111 0.000001505 0.000000030 21 6 -0.000000575 -0.000002839 0.000003664 22 6 0.000000543 -0.000002521 -0.000001670 23 6 0.000000090 -0.000000046 -0.000000418 24 6 0.000000192 0.000000469 -0.000000972 25 6 -0.000001080 -0.000000531 0.000005201 26 6 0.000000210 -0.000000189 -0.000001036 27 6 -0.000000037 0.000002263 -0.000000574 28 6 0.000000062 0.000000933 -0.000000623 29 6 -0.000000204 0.000003415 -0.000000263 30 6 -0.000000146 0.000002727 -0.000000261 31 6 -0.000000185 0.000003836 0.000000037 32 1 0.000000628 -0.000001804 -0.000002371 33 1 -0.000000241 -0.000001639 0.000001646 34 1 0.000000038 -0.000003157 0.000000795 35 1 0.000000415 0.000002196 -0.000002586 36 1 0.000000596 0.000001342 -0.000003184 37 1 0.000000896 0.000000724 -0.000004417 38 1 -0.000000504 0.000001432 0.000001897 39 1 -0.000000277 0.000002592 0.000000470 40 1 0.000000410 -0.000002891 -0.000001008 41 1 -0.000000238 0.000002769 0.000000245 42 1 -0.000000387 -0.000004189 0.000003104 43 1 0.000000586 -0.000003419 -0.000001696 44 1 -0.000001362 0.000000434 0.000006208 45 1 0.000000398 -0.000001600 -0.000001347 46 1 -0.000000066 0.000002831 -0.000000560 47 1 0.000000133 0.000000380 -0.000000713 48 1 -0.000000332 0.000004848 0.000000062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006208 RMS 0.000001819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000381 RMS 0.000000079 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 Trust test= 0.00D+00 RLast= 6.19D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 Eigenvalues --- 0.00099 0.00241 0.00336 0.00390 0.00645 Eigenvalues --- 0.00875 0.00990 0.01248 0.01475 0.01607 Eigenvalues --- 0.01789 0.01878 0.01989 0.02124 0.02138 Eigenvalues --- 0.02181 0.02187 0.02202 0.02230 0.02236 Eigenvalues --- 0.02246 0.02254 0.02259 0.02284 0.02289 Eigenvalues --- 0.02310 0.02316 0.02322 0.02338 0.02507 Eigenvalues --- 0.02544 0.02771 0.03269 0.03346 0.04058 Eigenvalues --- 0.04880 0.05072 0.05230 0.05427 0.05668 Eigenvalues --- 0.05679 0.05744 0.06009 0.06571 0.06692 Eigenvalues --- 0.07524 0.08271 0.08476 0.09450 0.12391 Eigenvalues --- 0.14519 0.15380 0.15506 0.15989 0.15996 Eigenvalues --- 0.15997 0.16003 0.16006 0.16010 0.16017 Eigenvalues --- 0.16030 0.16072 0.16111 0.16461 0.17374 Eigenvalues --- 0.18166 0.20099 0.20488 0.21747 0.22110 Eigenvalues --- 0.22425 0.22849 0.23008 0.23968 0.24032 Eigenvalues --- 0.24293 0.24745 0.24806 0.24981 0.25058 Eigenvalues --- 0.25265 0.25855 0.26739 0.27145 0.27952 Eigenvalues --- 0.28780 0.29529 0.30077 0.30887 0.32503 Eigenvalues --- 0.33230 0.33834 0.34242 0.34756 0.34959 Eigenvalues --- 0.35035 0.35067 0.35353 0.35548 0.35862 Eigenvalues --- 0.35937 0.35954 0.35992 0.36030 0.36061 Eigenvalues --- 0.36142 0.36351 0.36516 0.36530 0.36915 Eigenvalues --- 0.37543 0.41726 0.42318 0.42871 0.43126 Eigenvalues --- 0.43551 0.44855 0.45479 0.46448 0.46893 Eigenvalues --- 0.47176 0.47460 0.47953 0.48277 0.48413 Eigenvalues --- 0.48647 0.49685 0.50420 0.51345 0.52862 Eigenvalues --- 0.53563 0.53941 0.56162 0.57123 0.62046 Eigenvalues --- 0.65266 0.66696 1.28762 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-1.59392937D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.89141134D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006646 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29424 -0.00000 0.00000 -0.00000 -0.00000 3.29424 R2 3.23197 -0.00000 0.00000 -0.00000 -0.00000 3.23197 R3 2.55482 0.00000 0.00000 0.00000 0.00000 2.55482 R4 2.53272 -0.00000 0.00000 0.00000 0.00000 2.53272 R5 2.65782 -0.00000 0.00000 -0.00000 -0.00000 2.65782 R6 1.83609 0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55153 -0.00000 0.00000 0.00000 0.00000 2.55153 R8 2.73095 -0.00000 0.00000 0.00000 0.00000 2.73095 R9 2.53005 0.00000 0.00000 0.00000 0.00000 2.53005 R10 2.44772 0.00000 0.00000 0.00000 0.00000 2.44772 R11 2.59991 0.00000 0.00000 0.00000 0.00000 2.59991 R12 2.49500 -0.00000 0.00000 -0.00000 -0.00000 2.49500 R13 2.49655 0.00000 0.00000 -0.00000 -0.00000 2.49655 R14 2.55513 -0.00000 0.00000 0.00000 0.00000 2.55514 R15 2.19128 -0.00000 0.00000 -0.00000 -0.00000 2.19128 R16 2.93565 -0.00000 0.00000 0.00000 0.00000 2.93565 R17 2.91671 0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88452 0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83490 0.00000 0.00000 -0.00000 -0.00000 2.83489 R21 2.06058 0.00000 0.00000 -0.00000 -0.00000 2.06058 R22 2.05696 0.00000 0.00000 0.00000 0.00000 2.05696 R23 2.05125 0.00000 0.00000 0.00000 0.00000 2.05125 R24 2.62683 0.00000 0.00000 -0.00000 -0.00000 2.62683 R25 2.63089 0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.05731 -0.00000 0.00000 0.00000 0.00000 2.05731 R28 2.05687 -0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 -0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62327 0.00000 0.00000 -0.00000 -0.00000 2.62327 R31 2.04019 -0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58624 -0.00000 0.00000 0.00000 0.00000 2.58624 R33 2.77128 -0.00000 0.00000 -0.00000 -0.00000 2.77128 R34 2.61400 0.00000 0.00000 -0.00000 -0.00000 2.61400 R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 -0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 -0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64394 -0.00000 0.00000 0.00000 0.00000 2.64394 R41 2.64322 -0.00000 0.00000 -0.00000 -0.00000 2.64322 R42 2.03536 -0.00000 0.00000 0.00000 0.00000 2.03536 R43 2.60995 -0.00000 0.00000 0.00000 0.00000 2.60995 R44 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R45 2.61162 0.00000 0.00000 0.00000 0.00000 2.61162 R46 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R47 2.64376 0.00000 0.00000 -0.00000 -0.00000 2.64376 R48 2.04132 0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64143 0.00000 0.00000 -0.00000 -0.00000 2.64143 R50 2.04158 0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69603 0.00000 0.00000 0.00000 0.00000 2.69603 A1 1.56030 0.00000 0.00000 -0.00000 -0.00000 1.56030 A2 1.86446 0.00000 0.00000 0.00000 0.00000 1.86446 A3 2.09305 -0.00000 0.00000 -0.00000 -0.00000 2.09305 A4 1.91283 -0.00000 0.00000 -0.00000 -0.00000 1.91283 A5 2.26839 0.00000 0.00000 0.00000 0.00000 2.26839 A6 1.95332 -0.00000 0.00000 0.00000 0.00000 1.95332 A7 1.79044 0.00000 0.00000 0.00000 0.00000 1.79044 A8 1.79170 -0.00000 0.00000 0.00000 0.00000 1.79170 A9 1.87202 -0.00000 0.00000 -0.00000 -0.00000 1.87202 A10 1.89700 0.00000 0.00000 -0.00000 -0.00000 1.89700 A11 1.92941 -0.00000 0.00000 -0.00000 -0.00000 1.92941 A12 1.92145 -0.00000 0.00000 -0.00000 -0.00000 1.92145 A13 1.91215 0.00000 0.00000 0.00000 0.00000 1.91215 A14 1.93090 -0.00000 0.00000 0.00000 0.00000 1.93090 A15 1.93901 0.00000 0.00000 0.00000 0.00000 1.93901 A16 1.94823 -0.00000 0.00000 -0.00000 -0.00000 1.94823 A17 1.85396 0.00000 0.00000 0.00000 0.00000 1.85396 A18 1.92368 0.00000 0.00000 0.00000 0.00000 1.92368 A19 1.91271 -0.00000 0.00000 0.00000 0.00000 1.91271 A20 1.88398 -0.00000 0.00000 -0.00000 -0.00000 1.88398 A21 1.92838 0.00000 0.00000 0.00000 0.00000 1.92838 A22 1.90165 -0.00000 0.00000 -0.00000 -0.00000 1.90165 A23 1.88102 -0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89118 -0.00000 0.00000 -0.00000 -0.00000 1.89118 A25 1.95426 0.00000 0.00000 0.00000 0.00000 1.95426 A26 1.90677 0.00000 0.00000 -0.00000 -0.00000 1.90677 A27 2.13823 -0.00000 0.00000 -0.00000 -0.00000 2.13823 A28 2.11114 0.00000 0.00000 0.00000 0.00000 2.11114 A29 2.03381 -0.00000 0.00000 -0.00000 -0.00000 2.03381 A30 1.91715 -0.00000 0.00000 -0.00000 -0.00000 1.91715 A31 1.93000 -0.00000 0.00000 0.00000 0.00000 1.93000 A32 1.92166 0.00000 0.00000 0.00000 0.00000 1.92166 A33 1.90157 -0.00000 0.00000 -0.00000 -0.00000 1.90157 A34 1.89802 -0.00000 0.00000 0.00000 0.00000 1.89802 A35 1.89490 0.00000 0.00000 -0.00000 -0.00000 1.89490 A36 1.98687 -0.00000 0.00000 0.00000 0.00000 1.98687 A37 2.11705 -0.00000 0.00000 -0.00000 -0.00000 2.11705 A38 2.17925 0.00000 0.00000 0.00000 0.00000 2.17925 A39 2.07531 -0.00000 0.00000 -0.00000 -0.00000 2.07531 A40 2.04814 0.00000 0.00000 0.00000 0.00000 2.04814 A41 2.15970 0.00000 0.00000 0.00000 0.00000 2.15970 A42 2.12927 -0.00000 0.00000 -0.00000 -0.00000 2.12927 A43 2.06000 0.00000 0.00000 0.00000 0.00000 2.06000 A44 2.09390 0.00000 0.00000 -0.00000 -0.00000 2.09390 A45 2.00005 0.00000 0.00000 -0.00000 -0.00000 2.00005 A46 2.07569 0.00000 0.00000 0.00000 0.00000 2.07569 A47 2.20744 -0.00000 0.00000 0.00000 0.00000 2.20744 A48 2.04397 0.00000 0.00000 -0.00000 -0.00000 2.04397 A49 2.11345 -0.00000 0.00000 0.00000 0.00000 2.11345 A50 2.12576 -0.00000 0.00000 0.00000 0.00000 2.12576 A51 2.06680 0.00000 0.00000 0.00000 0.00000 2.06680 A52 2.12230 -0.00000 0.00000 -0.00000 -0.00000 2.12230 A53 2.09408 -0.00000 0.00000 -0.00000 -0.00000 2.09408 A54 1.92593 -0.00000 0.00000 0.00000 0.00000 1.92593 A55 2.14137 0.00000 0.00000 -0.00000 -0.00000 2.14137 A56 2.21587 -0.00000 0.00000 0.00000 0.00000 2.21587 A57 1.92422 0.00000 0.00000 0.00000 0.00000 1.92422 A58 2.10744 -0.00000 0.00000 -0.00000 -0.00000 2.10743 A59 2.25153 -0.00000 0.00000 0.00000 0.00000 2.25153 A60 2.06725 -0.00000 0.00000 0.00000 0.00000 2.06725 A61 2.08313 0.00000 0.00000 -0.00000 -0.00000 2.08313 A62 2.13281 0.00000 0.00000 0.00000 0.00000 2.13281 A63 2.12401 -0.00000 0.00000 0.00000 0.00000 2.12401 A64 2.08449 0.00000 0.00000 0.00000 0.00000 2.08450 A65 2.07468 0.00000 0.00000 -0.00000 -0.00000 2.07468 A66 2.00367 0.00000 0.00000 -0.00000 -0.00000 2.00367 A67 2.12316 -0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15634 -0.00000 0.00000 -0.00000 -0.00000 2.15634 A69 2.10856 0.00000 0.00000 0.00000 0.00000 2.10857 A70 2.09971 -0.00000 0.00000 0.00000 0.00000 2.09971 A71 2.07490 -0.00000 0.00000 -0.00000 -0.00000 2.07489 A72 2.10904 -0.00000 0.00000 0.00000 0.00000 2.10904 A73 2.07365 0.00000 0.00000 0.00000 0.00000 2.07365 A74 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A75 2.09042 -0.00000 0.00000 0.00000 0.00000 2.09042 A76 2.09975 0.00000 0.00000 -0.00000 -0.00000 2.09974 A77 2.09302 -0.00000 0.00000 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0.00000 0.00000 -0.00120 D121 0.00059 0.00000 0.00000 -0.00000 -0.00000 0.00059 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000430 0.000006 NO RMS Displacement 0.000066 0.000004 NO Predicted change in Energy=-5.264536D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746882 -1.564201 2.599569 2 9 0 -3.557571 -0.955815 1.729741 3 9 0 -6.923221 -0.957177 -1.512931 4 8 0 -0.782847 0.323462 -1.210077 5 7 0 -2.190862 1.985904 0.815886 6 7 0 1.565303 -1.041194 0.233459 7 7 0 -1.983073 2.729340 -0.291903 8 7 0 -3.806776 3.454478 0.811462 9 7 0 8.667526 0.760290 -1.745497 10 6 0 -1.504054 -0.181405 -0.113221 11 6 0 -0.862962 -1.542793 0.272687 12 6 0 -1.381190 0.814008 1.059945 13 6 0 -2.968629 -0.393988 -0.487099 14 6 0 -0.774589 -2.470511 -0.935722 15 6 0 0.493548 -1.360764 0.886879 16 6 0 -3.929619 -0.773392 0.442854 17 6 0 -3.407236 -0.212885 -1.795941 18 6 0 2.658487 -0.932456 1.061706 19 6 0 -5.260536 -0.969370 0.133627 20 6 0 -4.733955 -0.399013 -2.159527 21 6 0 -3.286670 2.421430 1.449941 22 6 0 2.399176 -1.179610 2.382571 23 6 0 -5.637108 -0.774469 -1.183053 24 6 0 3.955945 -0.572930 0.480367 25 6 0 -2.977175 3.597041 -0.246680 26 6 0 5.120902 -0.527672 1.253897 27 6 0 4.037554 -0.266655 -0.881978 28 6 0 6.333054 -0.184451 0.687861 29 6 0 5.245000 0.077182 -1.459734 30 6 0 6.401456 0.120455 -0.675811 31 6 0 7.651544 0.473605 -1.265702 32 1 0 -1.516177 -1.984571 1.025772 33 1 0 -0.338915 1.115916 1.145622 34 1 0 -1.705510 0.376889 1.999096 35 1 0 -0.101749 -2.047486 -1.677272 36 1 0 -1.756330 -2.606969 -1.386051 37 1 0 -0.393808 -3.444155 -0.632831 38 1 0 -1.027175 1.259499 -1.300515 39 1 0 -2.679542 0.075298 -2.539577 40 1 0 -5.971720 -1.259362 0.891333 41 1 0 -5.066899 -0.257647 -3.176721 42 1 0 -3.654040 1.967705 2.355119 43 1 0 3.073896 -1.158425 3.220837 44 1 0 -3.099231 4.356422 -1.000675 45 1 0 5.085712 -0.766747 2.307152 46 1 0 3.138039 -0.301701 -1.477920 47 1 0 7.227638 -0.153144 1.292518 48 1 0 5.299107 0.312849 -2.512684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433402 0.000000 3 F 8.724198 4.673598 0.000000 4 O 4.518490 4.240067 6.279805 0.000000 5 N 4.941165 3.369976 6.039896 2.975019 0.000000 6 N 2.557699 5.337601 8.666717 3.075694 4.859148 7 N 5.852159 4.488481 6.283819 2.841097 1.350211 8 N 7.008586 4.511765 5.880283 4.799377 2.183554 9 N 9.328422 12.824792 15.686784 9.475603 11.223520 10 C 3.786565 2.865860 5.650521 1.406457 2.456048 11 C 2.829564 3.119049 6.344929 2.384935 3.809210 12 C 3.543306 2.884013 6.361674 2.398260 1.445155 13 C 4.970105 2.361542 4.124113 2.411447 2.822513 14 C 3.954056 4.140530 6.358383 2.807423 4.993355 15 C 1.743236 4.157639 7.805795 2.977084 4.290837 16 C 5.210227 1.351953 3.580576 3.719871 3.282703 17 C 6.197036 3.606241 3.605027 2.741955 3.624345 18 C 2.533448 6.251895 9.921618 4.310581 5.665107 19 C 6.521025 2.334063 2.340048 4.850428 4.315324 20 C 7.351615 4.101257 2.350004 4.127309 4.583474 21 C 5.785884 3.399627 5.780839 4.212635 1.338845 22 C 1.710284 5.996591 10.106013 5.029077 5.791668 23 C 7.462388 3.583536 1.340257 4.976950 4.846858 24 C 3.971363 7.626301 11.066939 5.110506 6.666591 25 C 6.971955 4.997159 6.157562 4.057034 2.084010 26 C 4.692257 8.702047 12.365303 6.453670 7.744147 27 C 4.963196 8.061137 11.000614 4.867459 6.837392 28 C 6.063304 9.975218 13.459920 7.382154 8.796816 29 C 6.277352 9.419400 12.212221 6.038040 8.007104 30 C 6.748361 10.301808 13.394367 7.207001 8.918126 31 C 8.171128 11.690174 14.646912 8.435911 10.173151 32 H 2.788366 2.391903 6.061079 3.296029 4.032855 33 H 3.236657 3.872081 7.397209 2.524753 2.072513 34 H 3.184750 2.297560 6.429508 3.339603 2.055354 35 H 4.386925 4.974152 6.910012 2.510690 5.181550 36 H 4.820643 3.959664 5.425374 3.092905 5.111930 37 H 3.909451 4.667223 7.042221 3.831384 5.900315 38 H 5.131395 4.526916 6.302550 0.971617 2.522099 39 H 6.390553 4.478974 4.486515 2.329508 3.892089 40 H 6.939064 2.573554 2.603297 5.817701 4.983205 41 H 8.298956 5.180625 2.589107 4.749577 5.407960 42 H 5.648207 2.991217 5.848443 4.863939 2.123785 43 H 2.442462 6.800057 11.063065 6.058337 6.586977 44 H 7.925158 5.990418 6.566555 4.655561 3.121600 45 H 4.421186 8.664611 12.603324 6.928163 7.921457 46 H 4.892591 7.453062 10.082650 3.979437 6.236334 47 H 6.760152 10.823871 14.448662 8.405832 9.670100 48 H 7.097971 9.901940 12.328738 6.219893 8.365293 6 7 8 9 10 6 N 0.000000 7 N 5.204220 0.000000 8 N 7.028825 2.251473 0.000000 9 N 7.589677 10.928191 13.015564 0.000000 10 C 3.206303 2.955304 4.401955 10.344668 0.000000 11 C 2.479840 4.452475 5.824864 10.010368 1.553481 12 C 3.578641 2.420383 3.594063 10.433125 1.543458 13 C 4.636229 3.280946 4.147221 11.760784 1.526420 14 C 2.980775 5.377117 6.881301 10.012359 2.539416 15 C 1.295276 4.924645 6.456394 8.845462 2.526164 16 C 5.505427 4.074069 4.245685 12.877466 2.557935 17 C 5.434215 3.598202 4.517491 12.114020 2.540597 18 C 1.375815 6.065071 7.817125 6.845022 4.389907 19 C 6.826946 4.960171 4.705667 14.160287 3.846164 20 C 6.769005 4.565300 4.953365 13.457901 3.829749 21 C 6.083686 2.197315 1.321118 12.484912 3.520787 22 C 2.309369 6.452659 7.902974 7.752185 4.739261 23 C 7.345227 5.140311 5.021174 14.397721 4.310267 24 C 2.448552 6.839103 8.751542 5.378749 5.506109 25 C 6.509828 1.320299 1.352119 12.078604 4.057653 26 C 3.734607 7.966435 9.785536 4.820140 6.773401 27 C 2.820662 6.750713 8.845795 4.820470 5.595326 28 C 4.865382 8.866120 10.773729 3.501932 7.877945 29 C 4.202124 7.787350 9.924672 3.501711 6.886922 30 C 5.056143 8.789425 10.841388 2.586251 7.931249 31 C 6.448599 9.942961 12.020537 1.159574 9.251066 32 H 3.318619 4.916830 5.905593 10.905136 2.132806 33 H 3.018478 2.715303 4.196021 9.465782 2.150645 34 H 3.978272 3.295412 3.911182 11.034893 2.194119 35 H 2.728109 5.317584 7.084675 9.208064 2.809800 36 H 4.013440 5.452043 6.765688 10.960128 2.750836 37 H 3.219129 6.383889 7.831058 10.051028 3.485424 38 H 3.790409 2.022739 4.123659 9.717738 1.926988 39 H 5.191820 3.546977 4.890703 11.395426 2.708297 40 H 7.568824 5.763601 5.187836 15.011308 4.704376 41 H 7.498625 5.172452 5.592261 13.846264 4.699437 42 H 6.387211 3.221637 2.148650 13.042005 3.915842 43 H 3.348734 7.281964 8.627144 7.722346 5.747011 44 H 7.239836 2.096559 2.144286 12.326536 4.891220 45 H 4.094973 8.303339 9.956514 5.620071 7.044562 46 H 2.439091 6.067918 8.220742 5.636901 4.840031 47 H 5.828575 9.780404 11.619150 3.483845 8.844171 48 H 4.828668 7.987580 10.190039 3.483536 7.230817 11 12 13 14 15 11 C 0.000000 12 C 2.538276 0.000000 13 C 2.516121 2.524394 0.000000 14 C 1.526016 3.890851 3.054018 0.000000 15 C 1.500162 2.876496 3.848265 2.482254 0.000000 16 C 3.166279 3.065147 1.390058 3.838607 4.484035 17 C 3.538532 3.649034 1.392207 3.573189 4.871474 18 C 3.660008 4.401037 5.861159 4.259265 2.213814 19 C 4.436982 4.368961 2.443195 4.849809 5.816361 20 C 4.712588 4.803900 2.431752 4.633075 6.126365 21 C 4.793261 2.523243 3.432179 5.994416 5.376995 22 C 3.901930 4.473815 6.137226 4.769725 2.429265 23 C 5.049948 5.066274 2.783863 5.155756 6.497177 24 C 4.919922 5.544774 6.994122 5.289997 3.574091 25 C 5.581893 3.464060 3.998273 6.491637 6.157167 26 C 6.148160 6.641907 8.275836 6.582239 4.716052 27 C 5.193922 5.856764 7.018457 5.293069 4.109246 28 C 7.334856 7.787486 9.377940 7.640725 5.960130 29 C 6.552313 7.127278 8.284427 6.557498 5.490954 30 C 7.512510 8.003964 9.386094 7.633889 6.288035 31 C 8.884217 9.333531 10.683961 8.931764 7.696455 32 H 1.090410 2.802041 2.632176 2.152568 2.108891 33 H 2.846993 1.088497 3.443978 4.169444 2.625621 34 H 2.715797 1.085477 2.893248 4.193740 3.015348 35 H 2.153254 4.161427 3.517040 1.086995 2.720448 36 H 2.163790 4.222169 2.678632 1.088684 3.432374 37 H 2.157602 4.687469 3.994303 1.088449 2.727167 38 H 3.217883 2.428078 2.676735 3.756307 3.736719 39 H 3.718469 3.897175 2.125198 3.561227 4.885835 40 H 5.153878 5.039866 3.415772 5.640495 6.466064 41 H 5.587764 5.716838 3.414000 5.323793 6.974833 42 H 4.944718 2.859080 3.758402 6.230461 5.516967 43 H 4.933373 5.329891 7.130586 5.814584 3.485182 44 H 6.436077 4.443705 4.779876 7.212156 7.011215 45 H 6.334668 6.773119 8.533417 6.911018 4.843346 46 H 4.540147 5.301792 6.187216 4.506258 3.702326 47 H 8.272181 8.666106 10.353208 8.623855 6.853529 48 H 7.012331 7.592181 8.541550 6.864669 6.119755 16 17 18 19 20 16 C 0.000000 17 C 2.366274 0.000000 18 C 6.619019 6.743657 0.000000 19 C 1.380351 2.780328 7.973306 0.000000 20 C 2.749454 1.388173 8.081405 2.420981 0.000000 21 C 3.410937 4.182092 6.836971 4.138400 4.803935 22 C 6.631830 7.218652 1.368581 7.985808 8.492441 23 C 2.357773 2.379777 8.595394 1.383271 1.382083 24 C 7.888201 7.715416 1.466497 9.231517 9.083703 25 C 4.525846 4.135298 7.347714 5.119617 4.765889 26 C 9.090110 9.062546 2.502854 10.451045 10.430064 27 C 8.092453 7.500874 2.474474 9.379751 8.865045 28 C 10.282478 10.052031 3.768517 11.633340 11.429451 29 C 9.408345 8.663623 3.750611 10.677095 10.014790 30 C 10.429836 9.878068 4.258803 11.740739 11.245828 31 C 11.772744 11.092746 5.685460 13.067597 12.448332 32 H 2.762508 3.831062 4.305352 3.980801 4.797314 33 H 4.117830 4.453436 3.631431 5.440119 5.703981 34 H 2.948168 4.200714 4.651619 4.234453 5.202657 35 H 4.557504 3.782338 4.045268 5.572680 4.940381 36 H 3.380841 2.936859 5.318469 4.155792 3.786765 37 H 4.559828 4.568881 4.300766 5.513352 5.517297 38 H 3.949198 2.842191 4.895799 4.994594 4.150757 39 H 3.343331 1.079621 6.517619 3.859906 2.142434 40 H 2.146503 3.859162 8.638076 1.078886 3.402940 41 H 3.828932 2.159408 8.837489 3.391526 1.079593 42 H 3.353552 4.695443 7.066247 4.017744 5.210527 43 H 7.544181 8.250283 2.210311 8.889846 9.512495 44 H 5.393358 4.648213 8.085602 5.858493 5.160371 45 H 9.206077 9.448402 2.733133 10.574030 10.794087 46 H 7.339186 6.553597 2.660361 8.577815 7.902047 47 H 11.206740 11.074416 4.640878 12.568363 12.452180 48 H 9.751129 8.751601 4.615184 10.961437 10.064483 21 22 23 24 25 21 C 0.000000 22 C 6.794566 0.000000 23 C 4.761406 8.801118 0.000000 24 C 7.896945 2.531792 9.738288 0.000000 25 C 2.087192 7.657317 5.202128 8.123141 0.000000 26 C 8.911953 3.017735 11.033332 1.399114 9.211072 27 C 8.142967 3.764977 9.692657 1.398731 8.033566 28 C 9.995523 4.397475 12.129848 2.417564 10.092246 29 C 9.314027 4.943840 10.918889 2.418326 9.025801 30 C 10.181998 5.202126 12.082433 2.792499 10.011469 31 C 11.437363 6.605330 13.347389 4.219175 11.124924 32 H 4.767327 4.221238 4.829630 5.677527 5.908303 33 H 3.238246 3.781087 6.088278 4.662681 3.880065 34 H 2.642307 4.406608 5.187404 5.938078 4.126744 35 H 6.316201 4.846665 5.701317 4.826449 6.494255 36 H 5.972402 5.788618 4.296476 6.344361 6.424824 37 H 6.863795 4.692715 5.909497 5.329493 7.510082 38 H 3.744384 5.590550 5.040070 5.600073 3.221362 39 H 4.667890 7.183016 3.362954 7.319150 4.212913 40 H 4.590181 8.503061 2.156423 9.959850 5.817819 41 H 5.634951 9.354038 2.137044 9.740915 5.273586 42 H 1.077114 6.822593 4.895992 8.239017 3.143603 43 H 7.510542 1.076283 9.768483 2.937855 8.441184 44 H 3.128074 8.504498 5.727140 8.733127 1.077064 45 H 8.999782 2.719121 11.276545 2.156637 9.517082 46 H 7.567344 4.027410 8.792818 2.139491 7.356085 47 H 10.826075 5.055284 13.115494 3.397026 10.980493 48 H 9.688348 5.882224 11.070275 3.398094 9.187902 26 27 28 29 30 26 C 0.000000 27 C 2.409094 0.000000 28 C 1.381126 2.782171 0.000000 29 C 2.782992 1.382011 2.421669 0.000000 30 C 2.404924 2.404245 1.399017 1.397783 0.000000 31 C 3.708785 3.708929 2.447011 2.446682 1.426677 32 H 6.798927 6.118387 8.060089 7.492802 8.367522 33 H 5.702868 5.017584 6.812905 6.248757 7.052741 34 H 6.926287 6.457362 8.164126 7.769358 8.540713 35 H 6.178808 4.575771 7.104326 5.757540 6.927811 36 H 7.654353 6.268990 8.695277 7.498581 8.630918 37 H 6.517487 5.458530 7.590822 6.699234 7.673585 38 H 6.893319 5.306203 7.759613 6.384622 7.541367 39 H 8.694881 6.927044 9.576572 7.997777 9.270393 40 H 11.122638 10.213503 12.353311 11.538140 12.548119 41 H 11.112812 9.389195 12.037412 10.459227 11.743963 42 H 9.189081 8.638969 10.351502 9.865095 10.663577 43 H 2.908081 4.307781 4.241073 5.305484 5.281292 44 H 9.823851 8.504154 10.603711 9.388760 10.407305 45 H 1.080621 3.394006 2.125332 3.863551 3.378813 46 H 3.383140 1.079584 3.861668 2.140834 3.386958 47 H 2.140117 3.862377 1.080218 3.399823 2.152150 48 H 3.863336 2.141622 3.399977 1.080356 2.150881 31 32 33 34 35 31 C 0.000000 32 H 9.764250 0.000000 33 H 8.371050 3.318633 0.000000 34 H 9.910738 2.561191 1.772614 0.000000 35 H 8.163261 3.051395 4.246421 4.686718 0.000000 36 H 9.900126 2.502387 4.719990 4.512783 1.770725 37 H 8.970900 2.478116 4.894911 4.821616 1.768288 38 H 8.714298 4.021781 2.545173 3.482322 3.454635 39 H 10.416945 4.278807 4.487997 4.651800 3.448884 40 H 13.901413 4.516178 6.118422 4.701595 6.455651 41 H 12.881984 5.766354 6.551577 6.204084 5.486764 42 H 11.964904 4.685948 3.630218 2.540515 6.708257 43 H 6.614183 5.154570 4.596349 5.166485 5.904797 44 H 11.433532 6.842568 4.767265 5.174723 7.103008 45 H 4.570258 6.834469 5.858340 6.893729 6.665259 46 H 4.584524 5.546372 4.580592 6.000841 3.685611 47 H 2.667771 8.937538 7.673645 8.976710 8.131919 48 H 2.667351 8.015416 6.768709 8.332162 5.953011 36 37 38 39 40 36 H 0.000000 37 H 1.767678 0.000000 38 H 3.935550 4.792840 0.000000 39 H 3.062270 4.609426 2.380741 0.000000 40 H 4.977151 6.181383 5.966354 4.938713 0.000000 41 H 4.436855 6.201854 4.705450 2.493247 4.286163 42 H 6.206875 6.988933 4.556933 5.337500 4.234179 43 H 6.830283 5.665711 6.565650 8.234470 9.341303 44 H 7.102163 8.264601 3.738216 4.568630 6.585432 45 H 7.989975 6.770314 7.381620 9.192334 11.158585 46 H 5.410872 4.802409 4.451721 5.925664 9.461404 47 H 9.690597 8.521981 8.767058 10.624941 13.251706 48 H 7.718408 7.075183 6.510556 7.982230 11.878161 41 42 43 44 45 41 H 0.000000 42 H 6.127775 0.000000 43 H 10.392916 7.469089 0.000000 44 H 5.467772 4.156337 9.292050 0.000000 45 H 11.550219 9.157664 2.244022 10.206952 0.000000 46 H 8.379073 8.122483 4.776652 7.799321 4.282110 47 H 13.082074 11.137237 4.688558 11.499528 2.448232 48 H 10.402908 10.324384 6.323723 9.442920 4.943874 46 47 48 46 H 0.000000 47 H 4.941884 0.000000 48 H 2.473586 4.291380 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900902 0.0620269 0.0603179 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3752222700 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3354063603 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125083.chk" B after Tr= 0.000000 -0.000001 0.000004 Rot= 1.000000 -0.000003 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1099. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2313 2227. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1099. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 1457 486. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55927188 A.U. after 3 cycles NFock= 3 Conv=0.99D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000566 -0.000003339 -0.000002201 2 9 0.000000382 -0.000003345 -0.000000873 3 9 0.000000216 0.000000011 -0.000000491 4 8 0.000000021 0.000001285 0.000000462 5 7 -0.000001224 -0.000001953 0.000002965 6 7 0.000000215 -0.000000073 -0.000001474 7 7 -0.000000289 -0.000000189 0.000003835 8 7 -0.000000982 -0.000002538 0.000005220 9 7 -0.000000395 0.000004752 0.000000304 10 6 0.000000223 -0.000000203 0.000000074 11 6 0.000000473 -0.000000710 -0.000001727 12 6 -0.000000069 -0.000001534 0.000001476 13 6 -0.000000065 -0.000000212 -0.000000213 14 6 0.000000561 0.000000916 -0.000003182 15 6 0.000000434 -0.000000688 -0.000001542 16 6 0.000000013 -0.000001841 -0.000000414 17 6 -0.000000149 0.000001427 0.000000058 18 6 -0.000000007 -0.000000800 -0.000001322 19 6 0.000000486 -0.000001660 -0.000000568 20 6 -0.000000138 0.000001464 0.000000037 21 6 -0.000000094 -0.000002621 0.000003760 22 6 0.000000581 -0.000002356 -0.000001357 23 6 -0.000000042 -0.000000003 -0.000000595 24 6 0.000000380 0.000000508 -0.000000988 25 6 -0.000001461 -0.000000376 0.000005374 26 6 0.000000629 -0.000000186 -0.000000851 27 6 0.000000064 0.000002560 -0.000001244 28 6 0.000000095 0.000000825 -0.000000686 29 6 -0.000000156 0.000003483 -0.000000014 30 6 -0.000000118 0.000002776 -0.000000481 31 6 -0.000000581 0.000003792 0.000000338 32 1 0.000000601 -0.000001837 -0.000002428 33 1 -0.000000290 -0.000001579 0.000001789 34 1 -0.000000008 -0.000003170 0.000000573 35 1 0.000000397 0.000002211 -0.000002621 36 1 0.000000636 0.000001352 -0.000003153 37 1 0.000000868 0.000000761 -0.000004436 38 1 -0.000000667 0.000001386 0.000001948 39 1 -0.000000272 0.000002623 0.000000528 40 1 0.000000407 -0.000002915 -0.000001005 41 1 -0.000000267 0.000002773 0.000000197 42 1 -0.000000384 -0.000004094 0.000002860 43 1 0.000000709 -0.000003442 -0.000001692 44 1 -0.000001312 0.000000403 0.000006145 45 1 0.000000345 -0.000001685 -0.000001288 46 1 -0.000000032 0.000002894 -0.000000466 47 1 0.000000095 0.000000267 -0.000000702 48 1 -0.000000393 0.000004877 0.000000071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006145 RMS 0.000001829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000430 RMS 0.000000119 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= 4.46D-11 DEPred=-5.26D-11 R=-8.47D-01 Trust test=-8.47D-01 RLast= 2.30D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 Eigenvalues --- 0.00089 0.00258 0.00305 0.00378 0.00642 Eigenvalues --- 0.00865 0.00989 0.01288 0.01517 0.01610 Eigenvalues --- 0.01804 0.01876 0.01988 0.02123 0.02141 Eigenvalues --- 0.02180 0.02183 0.02199 0.02231 0.02236 Eigenvalues --- 0.02245 0.02254 0.02258 0.02285 0.02295 Eigenvalues --- 0.02309 0.02316 0.02322 0.02336 0.02514 Eigenvalues --- 0.02545 0.02751 0.03265 0.03341 0.04077 Eigenvalues --- 0.04857 0.05018 0.05235 0.05468 0.05666 Eigenvalues --- 0.05707 0.05747 0.06016 0.06551 0.06732 Eigenvalues --- 0.07539 0.08301 0.08560 0.09382 0.12447 Eigenvalues --- 0.14419 0.15366 0.15522 0.15972 0.15993 Eigenvalues --- 0.15997 0.16002 0.16005 0.16011 0.16018 Eigenvalues --- 0.16027 0.16072 0.16107 0.16504 0.17376 Eigenvalues --- 0.18055 0.20146 0.20663 0.21773 0.22157 Eigenvalues --- 0.22405 0.22785 0.23097 0.23942 0.24096 Eigenvalues --- 0.24259 0.24761 0.24785 0.24977 0.25066 Eigenvalues --- 0.25225 0.25862 0.26740 0.27069 0.27958 Eigenvalues --- 0.28817 0.29540 0.29965 0.30708 0.32189 Eigenvalues --- 0.33231 0.33876 0.34261 0.34745 0.34965 Eigenvalues --- 0.35036 0.35067 0.35363 0.35571 0.35859 Eigenvalues --- 0.35939 0.35949 0.35993 0.36032 0.36064 Eigenvalues --- 0.36144 0.36385 0.36519 0.36532 0.36999 Eigenvalues --- 0.37518 0.41764 0.42415 0.42895 0.43157 Eigenvalues --- 0.43547 0.44829 0.45315 0.46478 0.46966 Eigenvalues --- 0.47121 0.47470 0.47917 0.48289 0.48404 Eigenvalues --- 0.48719 0.49771 0.50455 0.51303 0.52885 Eigenvalues --- 0.53558 0.53936 0.56111 0.57102 0.61892 Eigenvalues --- 0.65322 0.66511 1.28677 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-2.36741226D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44546 0.55454 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004560 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29424 -0.00000 0.00000 -0.00000 -0.00000 3.29424 R2 3.23197 0.00000 0.00000 0.00000 0.00000 3.23197 R3 2.55482 -0.00000 -0.00000 -0.00000 -0.00000 2.55482 R4 2.53272 -0.00000 -0.00000 -0.00000 -0.00000 2.53272 R5 2.65782 0.00000 0.00000 0.00000 0.00000 2.65782 R6 1.83609 -0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55153 0.00000 -0.00000 -0.00000 -0.00000 2.55153 R8 2.73095 -0.00000 -0.00000 -0.00000 -0.00000 2.73095 R9 2.53005 -0.00000 -0.00000 -0.00000 -0.00000 2.53005 R10 2.44772 -0.00000 -0.00000 0.00000 0.00000 2.44772 R11 2.59991 0.00000 -0.00000 -0.00000 -0.00000 2.59991 R12 2.49500 0.00000 0.00000 0.00000 0.00000 2.49500 R13 2.49655 -0.00000 0.00000 0.00000 0.00000 2.49655 R14 2.55514 -0.00000 -0.00000 -0.00000 -0.00000 2.55513 R15 2.19128 0.00000 0.00000 -0.00000 0.00000 2.19128 R16 2.93565 0.00000 -0.00000 -0.00000 -0.00000 2.93565 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88452 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83489 0.00000 0.00000 0.00000 0.00000 2.83490 R21 2.06058 -0.00000 0.00000 0.00000 0.00000 2.06058 R22 2.05696 -0.00000 -0.00000 0.00000 0.00000 2.05696 R23 2.05125 -0.00000 -0.00000 -0.00000 -0.00000 2.05125 R24 2.62683 0.00000 0.00000 0.00000 0.00000 2.62683 R25 2.63089 0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05731 -0.00000 -0.00000 0.00000 -0.00000 2.05731 R28 2.05687 -0.00000 -0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 -0.00000 -0.00000 -0.00000 2.60848 R30 2.62327 0.00000 0.00000 0.00000 0.00000 2.62327 R31 2.04019 -0.00000 -0.00000 -0.00000 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0.00000 3.13997 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00024 -0.00000 -0.00000 -0.00000 -0.00000 0.00024 D118 -3.13993 0.00000 0.00000 -0.00000 0.00000 -3.13993 D119 3.13898 -0.00000 -0.00000 -0.00000 -0.00000 3.13898 D120 -0.00120 0.00000 -0.00000 -0.00000 -0.00000 -0.00120 D121 0.00059 -0.00000 0.00000 0.00000 0.00000 0.00059 D122 3.14076 -0.00000 -0.00000 0.00000 -0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 -0.00000 0.00000 -3.14159 D124 -0.00142 -0.00000 -0.00000 0.00000 -0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000301 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-6.744738D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746885 -1.564202 2.599579 2 9 0 -3.557574 -0.955792 1.729745 3 9 0 -6.923219 -0.957190 -1.512931 4 8 0 -0.782845 0.323448 -1.210084 5 7 0 -2.190861 1.985909 0.815865 6 7 0 1.565301 -1.041191 0.233469 7 7 0 -1.983085 2.729329 -0.291937 8 7 0 -3.806761 3.454499 0.811452 9 7 0 8.667514 0.760311 -1.745499 10 6 0 -1.504053 -0.181407 -0.113224 11 6 0 -0.862962 -1.542792 0.272699 12 6 0 -1.381189 0.814016 1.059934 13 6 0 -2.968628 -0.393994 -0.487101 14 6 0 -0.774589 -2.470523 -0.935701 15 6 0 0.493547 -1.360759 0.886891 16 6 0 -3.929620 -0.773383 0.442856 17 6 0 -3.407232 -0.212909 -1.795946 18 6 0 2.658487 -0.932457 1.061713 19 6 0 -5.260536 -0.969363 0.133629 20 6 0 -4.733951 -0.399040 -2.159532 21 6 0 -3.286652 2.421456 1.449936 22 6 0 2.399179 -1.179613 2.382579 23 6 0 -5.637106 -0.774480 -1.183054 24 6 0 3.955944 -0.572929 0.480372 25 6 0 -2.977179 3.597039 -0.246708 26 6 0 5.120917 -0.527753 1.253883 27 6 0 4.037533 -0.266570 -0.881955 28 6 0 6.333067 -0.184526 0.687846 29 6 0 5.244977 0.077274 -1.459712 30 6 0 6.401449 0.120467 -0.675808 31 6 0 7.651535 0.473621 -1.265701 32 1 0 -1.516179 -1.984562 1.025787 33 1 0 -0.338914 1.115924 1.145611 34 1 0 -1.705511 0.376904 1.999086 35 1 0 -0.101749 -2.047506 -1.677255 36 1 0 -1.756330 -2.606985 -1.386029 37 1 0 -0.393809 -3.444164 -0.632800 38 1 0 -1.027182 1.259481 -1.300537 39 1 0 -2.679537 0.075262 -2.539585 40 1 0 -5.971722 -1.259343 0.891338 41 1 0 -5.066893 -0.257689 -3.176729 42 1 0 -3.654010 1.967747 2.355127 43 1 0 3.073901 -1.158425 3.220843 44 1 0 -3.099241 4.356410 -1.000712 45 1 0 5.085740 -0.766901 2.307122 46 1 0 3.138005 -0.301555 -1.477881 47 1 0 7.227664 -0.153283 1.292487 48 1 0 5.299070 0.313009 -2.512648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433412 0.000000 3 F 8.724202 4.673598 0.000000 4 O 4.518499 4.240068 6.279805 0.000000 5 N 4.941182 3.369968 6.039895 2.975022 0.000000 6 N 2.557699 5.337601 8.666715 3.075691 4.859143 7 N 5.852180 4.488466 6.283803 2.841097 1.350211 8 N 7.008598 4.511765 5.880312 4.799391 2.183554 9 N 9.328421 12.824785 15.686774 9.475590 11.223502 10 C 3.786574 2.865860 5.650521 1.406457 2.456048 11 C 2.829565 3.119052 6.344929 2.384936 3.809209 12 C 3.543321 2.884011 6.361675 2.398261 1.445155 13 C 4.970112 2.361542 4.124113 2.411447 2.822513 14 C 3.954049 4.140534 6.358382 2.807424 4.993355 15 C 1.743235 4.157642 7.805795 2.977085 4.290837 16 C 5.210235 1.351952 3.580576 3.719872 3.282698 17 C 6.197041 3.606241 3.605027 2.741956 3.624350 18 C 2.533447 6.251897 9.921618 4.310583 5.665111 19 C 6.521031 2.334063 2.340048 4.850428 4.315319 20 C 7.351619 4.101257 2.350004 4.127310 4.583478 21 C 5.785894 3.399632 5.780870 4.212647 1.338844 22 C 1.710285 5.996598 10.106017 5.029085 5.791683 23 C 7.462393 3.583536 1.340257 4.976950 4.846857 24 C 3.971363 7.626301 11.066938 5.110504 6.666590 25 C 6.971973 4.997149 6.157561 4.057042 2.084010 26 C 4.692258 8.702061 12.365310 6.453687 7.744188 27 C 4.963194 8.061120 11.000599 4.867426 6.837335 28 C 6.063304 9.975228 13.459924 7.382166 8.796848 29 C 6.277350 9.419383 12.212205 6.038009 8.007049 30 C 6.748360 10.301803 13.394361 7.206991 8.918114 31 C 8.171126 11.690168 14.646904 8.435899 10.173136 32 H 2.788366 2.391906 6.061078 3.296029 4.032852 33 H 3.236674 3.872078 7.397210 2.524755 2.072514 34 H 3.184765 2.297555 6.429506 3.339603 2.055353 35 H 4.386921 4.974155 6.910011 2.510690 5.181551 36 H 4.820638 3.959667 5.425373 3.092907 5.111930 37 H 3.909438 4.667228 7.042220 3.831385 5.900315 38 H 5.131413 4.526912 6.302540 0.971617 2.522104 39 H 6.390557 4.478973 4.486515 2.329508 3.892097 40 H 6.939071 2.573554 2.603296 5.817702 4.983198 41 H 8.298959 5.180626 2.589107 4.749577 5.407966 42 H 5.648212 2.991234 5.848492 4.863953 2.123785 43 H 2.442464 6.800066 11.063070 6.058346 6.586993 44 H 7.925177 5.990405 6.566546 4.655568 3.121599 45 H 4.421186 8.664636 12.603338 6.928195 7.921537 46 H 4.892588 7.453031 10.082625 3.979373 6.236231 47 H 6.760154 10.823889 14.448672 8.405854 9.670157 48 H 7.097970 9.901914 12.328715 6.219845 8.365206 6 7 8 9 10 6 N 0.000000 7 N 5.204221 0.000000 8 N 7.028822 2.251474 0.000000 9 N 7.589674 10.928181 13.015537 0.000000 10 C 3.206299 2.955299 4.401966 10.344657 0.000000 11 C 2.479840 4.452472 5.824871 10.010364 1.553481 12 C 3.578637 2.420384 3.594064 10.433110 1.543458 13 C 4.636227 3.280934 4.147240 11.760774 1.526420 14 C 2.980777 5.377114 6.881315 10.012361 2.539416 15 C 1.295276 4.924649 6.456396 8.845459 2.526164 16 C 5.505426 4.074053 4.245697 12.877457 2.557936 17 C 5.434212 3.598194 4.517524 12.114008 2.540598 18 C 1.375815 6.065083 7.817125 6.845021 4.389908 19 C 6.826945 4.960153 4.705684 14.160278 3.846164 20 C 6.769002 4.565289 4.953402 13.457890 3.829750 21 C 6.083680 2.197315 1.321118 12.484883 3.520799 22 C 2.309370 6.452681 7.902982 7.752184 4.739268 23 C 7.345226 5.140295 5.021203 14.397711 4.310267 24 C 2.448552 6.839111 8.751536 5.378748 5.506107 25 C 6.509829 1.320299 1.352119 12.078588 4.057656 26 C 3.734604 7.966491 9.785576 4.820140 6.773415 27 C 2.820663 6.750657 8.845730 4.820468 5.595299 28 C 4.865380 8.866167 10.773759 3.501932 7.877954 29 C 4.202124 7.787296 9.924606 3.501710 6.886897 30 C 5.056141 8.789421 10.841368 2.586251 7.931241 31 C 6.448597 9.942954 12.020513 1.159574 9.251056 32 H 3.318620 4.916824 5.905597 10.905135 2.132805 33 H 3.018473 2.715312 4.196017 9.465766 2.150647 34 H 3.978267 3.295412 3.911178 11.034880 2.194118 35 H 2.728112 5.317582 7.084690 9.208066 2.809799 36 H 4.013442 5.452037 6.765706 10.960129 2.750837 37 H 3.219132 6.383886 7.831070 10.051034 3.485424 38 H 3.790413 2.022740 4.123671 9.717731 1.926987 39 H 5.191815 3.546975 4.890738 11.395413 2.708297 40 H 7.568824 5.763581 5.187846 15.011301 4.704377 41 H 7.498622 5.172443 5.592303 13.846252 4.699438 42 H 6.387202 3.221637 2.148650 13.041971 3.915857 43 H 3.348734 7.281989 8.627152 7.722345 5.747019 44 H 7.239838 2.096559 2.144287 12.326523 4.891222 45 H 4.094968 8.303435 9.956597 5.620073 7.044590 46 H 2.439094 6.067807 8.220630 5.636901 4.839982 47 H 5.828572 9.780478 11.619209 3.483845 8.844189 48 H 4.828669 7.987487 10.189934 3.483534 7.230779 11 12 13 14 15 11 C 0.000000 12 C 2.538275 0.000000 13 C 2.516120 2.524394 0.000000 14 C 1.526016 3.890850 3.054017 0.000000 15 C 1.500162 2.876496 3.848265 2.482254 0.000000 16 C 3.166280 3.065146 1.390058 3.838609 4.484037 17 C 3.538529 3.649037 1.392207 3.573185 4.871473 18 C 3.660008 4.401040 5.861159 4.259263 2.213813 19 C 4.436983 4.368960 2.443194 4.849811 5.816362 20 C 4.712586 4.803902 2.431752 4.633072 6.126364 21 C 4.793268 2.523243 3.432202 5.994429 5.376995 22 C 3.901930 4.473827 6.137232 4.769721 2.429265 23 C 5.049947 5.066275 2.783863 5.155756 6.497177 24 C 4.919921 5.544772 6.994120 5.289997 3.574091 25 C 5.581896 3.464060 3.998275 6.491642 6.157171 26 C 6.148157 6.641938 8.275847 6.582220 4.716050 27 C 5.193922 5.856718 7.018436 5.293092 4.109246 28 C 7.334853 7.787508 9.377948 7.640710 5.960128 29 C 6.552312 7.127235 8.284406 6.557517 5.490954 30 C 7.512507 8.003953 9.386087 7.633891 6.288033 31 C 8.884214 9.333517 10.683952 8.931766 7.696453 32 H 1.090410 2.802039 2.632175 2.152568 2.108891 33 H 2.846994 1.088497 3.443979 4.169445 2.625621 34 H 2.715794 1.085477 2.893246 4.193737 3.015346 35 H 2.153254 4.161427 3.517039 1.086995 2.720449 36 H 2.163791 4.222169 2.678632 1.088684 3.432374 37 H 2.157602 4.687468 3.994303 1.088448 2.727166 38 H 3.217884 2.428082 2.676728 3.756306 3.736725 39 H 3.718465 3.897178 2.125198 3.561220 4.885832 40 H 5.153880 5.039865 3.415772 5.640498 6.466066 41 H 5.587762 5.716842 3.414000 5.323788 6.974831 42 H 4.944728 2.859080 3.758434 6.230478 5.516965 43 H 4.933375 5.329904 7.130593 5.814580 3.485183 44 H 6.436079 4.443706 4.779874 7.212160 7.011220 45 H 6.334663 6.773179 8.533440 6.910983 4.843342 46 H 4.540148 5.301709 6.187177 4.506304 3.702326 47 H 8.272178 8.666147 10.353224 8.623832 6.853527 48 H 7.012332 7.592115 8.541518 6.864703 6.119756 16 17 18 19 20 16 C 0.000000 17 C 2.366274 0.000000 18 C 6.619021 6.743657 0.000000 19 C 1.380350 2.780327 7.973307 0.000000 20 C 2.749455 1.388173 8.081404 2.420981 0.000000 21 C 3.410955 4.182125 6.836967 4.138422 4.803971 22 C 6.631836 7.218656 1.368581 7.985813 8.492444 23 C 2.357773 2.379777 8.595394 1.383271 1.382083 24 C 7.888200 7.715413 1.466497 9.231516 9.083700 25 C 4.525841 4.135310 7.347723 5.119610 4.765899 26 C 9.090122 9.062555 2.502854 10.451055 10.430072 27 C 8.092436 7.500852 2.474474 9.379735 8.865026 28 C 10.282486 10.052037 3.768516 11.633347 11.429456 29 C 9.408327 8.663601 3.750610 10.677078 10.014771 30 C 10.429830 9.878060 4.258802 11.740733 11.245820 31 C 11.772736 11.092736 5.685459 13.067590 12.448322 32 H 2.762509 3.831059 4.305352 3.980801 4.797311 33 H 4.117829 4.453440 3.631434 5.440119 5.703984 34 H 2.948164 4.200714 4.651621 4.234450 5.202657 35 H 4.557505 3.782334 4.045267 5.572681 4.940377 36 H 3.380844 2.936854 5.318467 4.155794 3.786761 37 H 4.559831 4.568877 4.300762 5.513355 5.517293 38 H 3.949190 2.842182 4.895812 4.994584 4.150748 39 H 3.343331 1.079621 6.517618 3.859906 2.142434 40 H 2.146503 3.859162 8.638078 1.078886 3.402940 41 H 3.828933 2.159408 8.837488 3.391526 1.079593 42 H 3.353585 4.695483 7.066238 4.017785 5.210575 43 H 7.544188 8.250288 2.210310 8.889852 9.512500 44 H 5.393348 4.648218 8.085614 5.858480 5.160373 45 H 9.206099 9.448421 2.733132 10.574048 10.794103 46 H 7.339154 6.553560 2.660360 8.577787 7.902016 47 H 11.206756 11.074429 4.640878 12.568376 12.452191 48 H 9.751101 8.751568 4.615184 10.961412 10.064454 21 22 23 24 25 21 C 0.000000 22 C 6.794570 0.000000 23 C 4.761437 8.801122 0.000000 24 C 7.896935 2.531793 9.738286 0.000000 25 C 2.087192 7.657335 5.202128 8.123144 0.000000 26 C 8.911985 3.017736 11.033340 1.399114 9.211125 27 C 8.142904 3.764975 9.692641 1.398731 8.033505 28 C 9.995544 4.397475 12.129854 2.417564 10.092289 29 C 9.313965 4.943838 10.918872 2.418326 9.025740 30 C 10.181976 5.202125 12.082427 2.792498 10.011460 31 C 11.437336 6.605329 13.347380 4.219174 11.124911 32 H 4.767333 4.221239 4.829629 5.677528 5.908302 33 H 3.238238 3.781102 6.088279 4.662679 3.880068 34 H 2.642303 4.406619 5.187402 5.938076 4.126742 35 H 6.316213 4.846662 5.701316 4.826449 6.494263 36 H 5.972420 5.788614 4.296475 6.344361 6.424830 37 H 6.863805 4.692705 5.909497 5.329493 7.510087 38 H 3.744395 5.590570 5.040060 5.600081 3.221370 39 H 4.667922 7.183019 3.362953 7.319146 4.212931 40 H 4.590198 8.503067 2.156423 9.959850 5.817808 41 H 5.634990 9.354041 2.137044 9.740912 5.273600 42 H 1.077114 6.822589 4.896039 8.239001 3.143603 43 H 7.510545 1.076283 9.768489 2.937854 8.441204 44 H 3.128074 8.504518 5.727132 8.733134 1.077064 45 H 8.999852 2.719124 11.276561 2.156636 9.517179 46 H 7.567240 4.027406 8.792790 2.139491 7.355970 47 H 10.826121 5.055286 13.115506 3.397026 10.980567 48 H 9.688253 5.882222 11.070249 3.398094 9.187799 26 27 28 29 30 26 C 0.000000 27 C 2.409095 0.000000 28 C 1.381126 2.782172 0.000000 29 C 2.782992 1.382010 2.421670 0.000000 30 C 2.404923 2.404244 1.399017 1.397783 0.000000 31 C 3.708784 3.708928 2.447011 2.446681 1.426677 32 H 6.798924 6.118390 8.060087 7.492804 8.367521 33 H 5.702907 5.017530 6.812932 6.248707 7.052729 34 H 6.926316 6.457323 8.164147 7.769322 8.540704 35 H 6.178791 4.575795 7.104312 5.757560 6.927813 36 H 7.654336 6.269010 8.695263 7.498599 8.630919 37 H 6.517456 5.458569 7.590797 6.699270 7.673589 38 H 6.893358 5.306164 7.759644 6.384585 7.541365 39 H 8.694889 6.927021 9.576577 7.997753 9.270383 40 H 11.122648 10.213489 12.353318 11.538125 12.548114 41 H 11.112818 9.389177 12.037416 10.459207 11.743955 42 H 9.189102 8.638907 10.351513 9.865032 10.663548 43 H 2.908084 4.307777 4.241075 5.305480 5.281290 44 H 9.823912 8.504093 10.603762 9.388699 10.407300 45 H 1.080621 3.394007 2.125333 3.863551 3.378813 46 H 3.383140 1.079584 3.861669 2.140835 3.386959 47 H 2.140117 3.862378 1.080218 3.399824 2.152151 48 H 3.863337 2.141622 3.399978 1.080356 2.150882 31 32 33 34 35 31 C 0.000000 32 H 9.764249 0.000000 33 H 8.371036 3.318632 0.000000 34 H 9.910726 2.561187 1.772614 0.000000 35 H 8.163263 3.051395 4.246423 4.686715 0.000000 36 H 9.900128 2.502386 4.719991 4.512780 1.770725 37 H 8.970906 2.478117 4.894911 4.821612 1.768288 38 H 8.714293 4.021780 2.545184 3.482325 3.454635 39 H 10.416933 4.278803 4.488002 4.651801 3.448876 40 H 13.901406 4.516180 6.118421 4.701592 6.455653 41 H 12.881974 5.766351 6.551581 6.204084 5.486759 42 H 11.964871 4.685958 3.630206 2.540511 6.708272 43 H 6.614180 5.154572 4.596364 5.166498 5.904793 44 H 11.433523 6.842566 4.767270 5.174722 7.103014 45 H 4.570258 6.834461 5.858414 6.893785 6.665228 46 H 4.584525 5.546377 4.580494 6.000772 3.685662 47 H 2.667771 8.937533 7.673693 8.976748 8.131896 48 H 2.667351 8.015421 6.768633 8.332106 5.953046 36 37 38 39 40 36 H 0.000000 37 H 1.767678 0.000000 38 H 3.935547 4.792839 0.000000 39 H 3.062263 4.609419 2.380733 0.000000 40 H 4.977154 6.181387 5.966345 4.938713 0.000000 41 H 4.436849 6.201848 4.705440 2.493247 4.286163 42 H 6.206900 6.988948 4.556945 5.337537 4.234215 43 H 6.830280 5.665701 6.565670 8.234474 9.341310 44 H 7.102166 8.264604 3.738221 4.568645 6.585415 45 H 7.989944 6.770254 7.381683 9.192352 11.158603 46 H 5.410912 4.802485 4.451636 5.925622 9.461379 47 H 9.690575 8.521940 8.767106 10.624953 13.251720 48 H 7.718439 7.075242 6.510490 7.982194 11.878138 41 42 43 44 45 41 H 0.000000 42 H 6.127824 0.000000 43 H 10.392920 7.469083 0.000000 44 H 5.467780 4.156337 9.292073 0.000000 45 H 11.550233 9.157720 2.244031 10.207057 0.000000 46 H 8.379043 8.122386 4.776646 7.799204 4.282110 47 H 13.082084 11.137271 4.688562 11.499612 2.448234 48 H 10.402879 10.324293 6.323718 9.442811 4.943874 46 47 48 46 H 0.000000 47 H 4.941885 0.000000 48 H 2.473587 4.291380 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900892 0.0620270 0.0603178 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3747940142 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3349781325 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125083.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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2731. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 3281 2962. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2731. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 3368 3111. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55927188 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 0.000000645 -0.000003232 -0.000001881 2 9 0.000000371 -0.000003331 -0.000000905 3 9 0.000000067 0.000000005 -0.000000556 4 8 -0.000000247 0.000001360 0.000000658 5 7 -0.000000208 -0.000001669 0.000002708 6 7 0.000000280 0.000000111 -0.000001322 7 7 -0.000000961 0.000000014 0.000003951 8 7 -0.000001071 -0.000002073 0.000005006 9 7 -0.000000292 0.000004796 0.000000333 10 6 -0.000000066 -0.000000198 -0.000000009 11 6 0.000000508 -0.000000750 -0.000001848 12 6 -0.000000153 -0.000001894 0.000001333 13 6 0.000000022 -0.000000231 -0.000000106 14 6 0.000000581 0.000001066 -0.000003123 15 6 0.000000441 -0.000000990 -0.000001823 16 6 0.000000343 -0.000001717 -0.000000475 17 6 -0.000000129 0.000001434 0.000000177 18 6 0.000000456 -0.000000663 -0.000001344 19 6 0.000000271 -0.000001709 -0.000000669 20 6 -0.000000092 0.000001529 -0.000000010 21 6 -0.000000848 -0.000002831 0.000003696 22 6 0.000000542 -0.000002413 -0.000001792 23 6 0.000000113 -0.000000035 -0.000000399 24 6 0.000000186 0.000000473 -0.000000860 25 6 -0.000000831 -0.000000812 0.000005255 26 6 0.000000066 -0.000000213 -0.000001068 27 6 -0.000000046 0.000002305 -0.000000515 28 6 0.000000066 0.000000889 -0.000000656 29 6 -0.000000134 0.000003455 -0.000000254 30 6 -0.000000015 0.000002774 -0.000000385 31 6 -0.000000506 0.000003820 0.000000176 32 1 0.000000638 -0.000001827 -0.000002390 33 1 -0.000000249 -0.000001602 0.000001657 34 1 0.000000038 -0.000003163 0.000000812 35 1 0.000000398 0.000002184 -0.000002578 36 1 0.000000600 0.000001344 -0.000003175 37 1 0.000000896 0.000000724 -0.000004417 38 1 -0.000000497 0.000001449 0.000001928 39 1 -0.000000274 0.000002617 0.000000460 40 1 0.000000399 -0.000002919 -0.000001003 41 1 -0.000000240 0.000002775 0.000000236 42 1 -0.000000421 -0.000004253 0.000003185 43 1 0.000000568 -0.000003444 -0.000001692 44 1 -0.000001382 0.000000421 0.000006250 45 1 0.000000416 -0.000001604 -0.000001369 46 1 -0.000000054 0.000002852 -0.000000566 47 1 0.000000152 0.000000348 -0.000000691 48 1 -0.000000345 0.000004831 0.000000060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006250 RMS 0.000001821 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 0.000000055 Search for a local minimum. Step number 106 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 106 DE= -2.96D-11 DEPred=-6.74D-11 R= 4.38D-01 Trust test= 4.38D-01 RLast= 1.60D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 Eigenvalues --- 0.00096 0.00217 0.00311 0.00401 0.00641 Eigenvalues --- 0.00868 0.00981 0.01255 0.01492 0.01607 Eigenvalues --- 0.01809 0.01876 0.01975 0.02123 0.02138 Eigenvalues --- 0.02181 0.02191 0.02210 0.02231 0.02237 Eigenvalues --- 0.02246 0.02254 0.02256 0.02287 0.02292 Eigenvalues --- 0.02310 0.02316 0.02322 0.02336 0.02510 Eigenvalues --- 0.02546 0.02692 0.03242 0.03348 0.04064 Eigenvalues --- 0.04917 0.05039 0.05247 0.05450 0.05671 Eigenvalues --- 0.05695 0.05749 0.06001 0.06562 0.06762 Eigenvalues --- 0.07604 0.08327 0.08554 0.09440 0.12514 Eigenvalues --- 0.14556 0.15366 0.15514 0.15991 0.15995 Eigenvalues --- 0.16000 0.16003 0.16006 0.16010 0.16024 Eigenvalues --- 0.16034 0.16081 0.16122 0.16526 0.17351 Eigenvalues --- 0.18154 0.20071 0.20562 0.21886 0.22183 Eigenvalues --- 0.22416 0.22886 0.23056 0.24001 0.24093 Eigenvalues --- 0.24380 0.24755 0.24778 0.24975 0.25064 Eigenvalues --- 0.25225 0.25880 0.26842 0.27300 0.27936 Eigenvalues --- 0.28816 0.29495 0.30006 0.30849 0.32533 Eigenvalues --- 0.33319 0.33887 0.34372 0.34732 0.34967 Eigenvalues --- 0.35028 0.35074 0.35368 0.35532 0.35857 Eigenvalues --- 0.35937 0.35952 0.35999 0.36029 0.36067 Eigenvalues --- 0.36150 0.36364 0.36525 0.36558 0.36974 Eigenvalues --- 0.37598 0.41844 0.42389 0.42851 0.43123 Eigenvalues --- 0.43543 0.44912 0.45714 0.46393 0.46906 Eigenvalues --- 0.47238 0.47486 0.48050 0.48304 0.48408 Eigenvalues --- 0.48799 0.49898 0.50501 0.51202 0.52894 Eigenvalues --- 0.53573 0.53997 0.56172 0.57069 0.61987 Eigenvalues --- 0.65297 0.66899 1.28821 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-6.03901551D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.73267 0.26733 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004997 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29424 0.00000 0.00000 0.00000 0.00000 3.29424 R2 3.23197 0.00000 -0.00000 0.00000 -0.00000 3.23197 R3 2.55482 -0.00000 0.00000 0.00000 0.00000 2.55482 R4 2.53272 0.00000 0.00000 0.00000 0.00000 2.53272 R5 2.65782 -0.00000 -0.00000 -0.00000 -0.00000 2.65782 R6 1.83609 0.00000 -0.00000 -0.00000 -0.00000 1.83609 R7 2.55153 -0.00000 0.00000 0.00000 0.00000 2.55153 R8 2.73095 0.00000 0.00000 0.00000 0.00000 2.73095 R9 2.53005 0.00000 0.00000 0.00000 0.00000 2.53005 R10 2.44772 -0.00000 -0.00000 -0.00000 -0.00000 2.44772 R11 2.59991 -0.00000 0.00000 0.00000 0.00000 2.59991 R12 2.49500 -0.00000 -0.00000 -0.00000 -0.00000 2.49500 R13 2.49655 0.00000 -0.00000 -0.00000 -0.00000 2.49655 R14 2.55513 0.00000 0.00000 0.00000 0.00000 2.55514 R15 2.19128 0.00000 -0.00000 0.00000 0.00000 2.19128 R16 2.93565 0.00000 0.00000 0.00000 0.00000 2.93565 R17 2.91671 -0.00000 -0.00000 -0.00000 -0.00000 2.91671 R18 2.88452 -0.00000 -0.00000 -0.00000 -0.00000 2.88452 R19 2.88375 -0.00000 -0.00000 -0.00000 -0.00000 2.88375 R20 2.83490 -0.00000 -0.00000 0.00000 -0.00000 2.83490 R21 2.06058 -0.00000 -0.00000 -0.00000 -0.00000 2.06058 R22 2.05696 0.00000 -0.00000 -0.00000 -0.00000 2.05696 R23 2.05125 0.00000 0.00000 -0.00000 -0.00000 2.05125 R24 2.62683 -0.00000 -0.00000 -0.00000 -0.00000 2.62683 R25 2.63089 -0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 -0.00000 -0.00000 -0.00000 -0.00000 2.05412 R27 2.05731 -0.00000 0.00000 -0.00000 -0.00000 2.05731 R28 2.05687 -0.00000 0.00000 -0.00000 0.00000 2.05687 R29 2.60848 0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62327 -0.00000 -0.00000 -0.00000 -0.00000 2.62327 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58624 -0.00000 -0.00000 -0.00000 -0.00000 2.58624 R33 2.77128 -0.00000 -0.00000 -0.00000 -0.00000 2.77128 R34 2.61400 0.00000 -0.00000 -0.00000 -0.00000 2.61400 R35 2.03880 0.00000 -0.00000 0.00000 -0.00000 2.03880 R36 2.61176 0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 0.00000 -0.00000 0.00000 -0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 -0.00000 -0.00000 0.00000 0.00000 2.03388 R40 2.64394 -0.00000 0.00000 -0.00000 -0.00000 2.64394 R41 2.64322 -0.00000 -0.00000 0.00000 -0.00000 2.64322 R42 2.03536 -0.00000 -0.00000 -0.00000 -0.00000 2.03535 R43 2.60995 0.00000 0.00000 0.00000 0.00000 2.60995 R44 2.04208 -0.00000 -0.00000 0.00000 0.00000 2.04208 R45 2.61162 0.00000 0.00000 -0.00000 0.00000 2.61162 R46 2.04012 -0.00000 -0.00000 -0.00000 -0.00000 2.04012 R47 2.64376 0.00000 -0.00000 -0.00000 -0.00000 2.64376 R48 2.04132 0.00000 -0.00000 0.00000 0.00000 2.04132 R49 2.64143 -0.00000 -0.00000 -0.00000 -0.00000 2.64143 R50 2.04158 0.00000 -0.00000 -0.00000 -0.00000 2.04158 R51 2.69603 -0.00000 0.00000 -0.00000 -0.00000 2.69603 A1 1.56030 -0.00000 -0.00000 -0.00000 -0.00000 1.56030 A2 1.86446 -0.00000 0.00000 0.00000 0.00000 1.86446 A3 2.09305 0.00000 -0.00000 -0.00000 -0.00000 2.09305 A4 1.91283 -0.00000 -0.00000 -0.00000 -0.00000 1.91283 A5 2.26839 -0.00000 0.00000 -0.00000 -0.00000 2.26839 A6 1.95332 0.00000 0.00000 0.00000 0.00000 1.95332 A7 1.79044 -0.00000 0.00000 -0.00000 -0.00000 1.79044 A8 1.79170 -0.00000 0.00000 -0.00000 -0.00000 1.79170 A9 1.87202 0.00000 -0.00000 -0.00000 -0.00000 1.87202 A10 1.89700 0.00000 -0.00000 0.00000 -0.00000 1.89700 A11 1.92941 0.00000 0.00000 0.00000 0.00000 1.92941 A12 1.92145 -0.00000 0.00000 0.00000 0.00000 1.92145 A13 1.91215 -0.00000 0.00000 0.00000 0.00000 1.91215 A14 1.93090 -0.00000 0.00000 -0.00000 -0.00000 1.93090 A15 1.93901 0.00000 -0.00000 -0.00000 -0.00000 1.93901 A16 1.94823 0.00000 -0.00000 -0.00000 -0.00000 1.94823 A17 1.85396 -0.00000 0.00000 0.00000 0.00000 1.85396 A18 1.92368 -0.00000 0.00000 0.00000 0.00000 1.92368 A19 1.91271 0.00000 0.00000 -0.00000 -0.00000 1.91271 A20 1.88398 0.00000 -0.00000 0.00000 0.00000 1.88398 A21 1.92838 -0.00000 -0.00000 -0.00000 -0.00000 1.92838 A22 1.90165 0.00000 -0.00000 -0.00000 -0.00000 1.90165 A23 1.88102 0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89118 0.00000 -0.00000 0.00000 0.00000 1.89118 A25 1.95426 -0.00000 0.00000 -0.00000 0.00000 1.95426 A26 1.90677 -0.00000 -0.00000 0.00000 -0.00000 1.90677 A27 2.13823 -0.00000 -0.00000 -0.00000 -0.00000 2.13823 A28 2.11114 0.00000 0.00000 -0.00000 -0.00000 2.11114 A29 2.03381 0.00000 -0.00000 0.00000 0.00000 2.03381 A30 1.91715 0.00000 0.00000 0.00000 0.00000 1.91715 A31 1.93000 -0.00000 0.00000 -0.00000 -0.00000 1.93000 A32 1.92166 -0.00000 0.00000 -0.00000 -0.00000 1.92166 A33 1.90157 0.00000 -0.00000 0.00000 0.00000 1.90157 A34 1.89802 -0.00000 -0.00000 -0.00000 -0.00000 1.89802 A35 1.89490 0.00000 -0.00000 -0.00000 -0.00000 1.89490 A36 1.98687 -0.00000 -0.00000 -0.00000 -0.00000 1.98687 A37 2.11705 0.00000 -0.00000 0.00000 0.00000 2.11705 A38 2.17925 -0.00000 0.00000 -0.00000 -0.00000 2.17925 A39 2.07531 0.00000 -0.00000 0.00000 0.00000 2.07531 A40 2.04814 -0.00000 -0.00000 -0.00000 -0.00000 2.04814 A41 2.15970 -0.00000 0.00000 0.00000 0.00000 2.15970 A42 2.12927 0.00000 -0.00000 -0.00000 -0.00000 2.12927 A43 2.06000 0.00000 0.00000 0.00000 0.00000 2.06000 A44 2.09390 -0.00000 -0.00000 0.00000 0.00000 2.09390 A45 2.00005 -0.00000 -0.00000 -0.00000 -0.00000 2.00005 A46 2.07569 -0.00000 0.00000 0.00000 0.00000 2.07569 A47 2.20744 0.00000 0.00000 0.00000 0.00000 2.20744 A48 2.04397 -0.00000 -0.00000 -0.00000 -0.00000 2.04397 A49 2.11345 0.00000 0.00000 -0.00000 -0.00000 2.11345 A50 2.12576 0.00000 0.00000 0.00000 0.00000 2.12576 A51 2.06680 -0.00000 0.00000 0.00000 0.00000 2.06680 A52 2.12230 0.00000 -0.00000 0.00000 0.00000 2.12230 A53 2.09408 0.00000 -0.00000 -0.00000 -0.00000 2.09408 A54 1.92593 -0.00000 0.00000 0.00000 0.00000 1.92593 A55 2.14137 0.00000 -0.00000 -0.00000 -0.00000 2.14137 A56 2.21587 0.00000 0.00000 -0.00000 0.00000 2.21587 A57 1.92422 0.00000 0.00000 0.00000 0.00000 1.92422 A58 2.10744 -0.00000 -0.00000 -0.00000 -0.00000 2.10743 A59 2.25153 -0.00000 0.00000 0.00000 0.00000 2.25153 A60 2.06725 0.00000 0.00000 0.00000 0.00000 2.06725 A61 2.08313 -0.00000 -0.00000 -0.00000 -0.00000 2.08313 A62 2.13281 -0.00000 0.00000 0.00000 0.00000 2.13281 A63 2.12401 0.00000 0.00000 -0.00000 -0.00000 2.12401 A64 2.08449 -0.00000 0.00000 0.00000 0.00000 2.08450 A65 2.07468 0.00000 -0.00000 -0.00000 -0.00000 2.07468 A66 2.00367 0.00000 -0.00000 0.00000 0.00000 2.00367 A67 2.12316 -0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15634 -0.00000 -0.00000 -0.00000 -0.00000 2.15634 A69 2.10856 0.00000 0.00000 -0.00000 0.00000 2.10856 A70 2.09971 0.00000 0.00000 -0.00000 -0.00000 2.09971 A71 2.07490 -0.00000 -0.00000 0.00000 -0.00000 2.07490 A72 2.10904 0.00000 0.00000 0.00000 0.00000 2.10904 A73 2.07365 0.00000 0.00000 0.00000 0.00000 2.07365 A74 2.10049 -0.00000 -0.00000 -0.00000 -0.00000 2.10049 A75 2.09042 0.00000 0.00000 0.00000 0.00000 2.09042 A76 2.09975 -0.00000 -0.00000 -0.00000 -0.00000 2.09974 A77 2.09302 0.00000 -0.00000 0.00000 0.00000 2.09302 A78 2.08988 -0.00000 0.00000 -0.00000 -0.00000 2.08988 A79 2.10073 0.00000 -0.00000 -0.00000 -0.00000 2.10073 A80 2.09257 0.00000 0.00000 0.00000 0.00000 2.09257 A81 2.09378 -0.00000 -0.00000 0.00000 -0.00000 2.09378 A82 2.09418 0.00000 0.00000 -0.00000 -0.00000 2.09418 A83 2.09522 0.00000 0.00000 0.00000 0.00000 2.09522 A84 3.14185 -0.00000 -0.00000 -0.00000 -0.00000 3.14185 A85 3.14202 0.00000 -0.00000 0.00000 0.00000 3.14202 D1 0.00567 0.00000 -0.00000 0.00000 -0.00000 0.00567 D2 -3.13055 -0.00000 0.00000 -0.00000 -0.00000 -3.13056 D3 -0.00498 -0.00000 0.00000 -0.00000 -0.00000 -0.00498 D4 3.13799 0.00000 0.00000 0.00000 0.00000 3.13799 D5 -2.88983 0.00000 0.00000 0.00000 0.00001 -2.88983 D6 -0.81287 0.00000 0.00000 0.00001 0.00001 -0.81286 D7 1.30954 0.00000 0.00000 0.00001 0.00001 1.30954 D8 3.02678 -0.00000 -0.00000 -0.00000 -0.00001 3.02677 D9 0.01445 -0.00000 0.00000 0.00000 0.00000 0.01445 D10 -1.01135 -0.00000 -0.00000 -0.00001 -0.00001 -1.01136 D11 1.06446 -0.00000 -0.00000 -0.00001 -0.00001 1.06445 D12 3.13156 -0.00000 -0.00000 -0.00001 -0.00001 3.13155 D13 1.97113 -0.00000 -0.00001 -0.00001 -0.00002 1.97110 D14 -2.23625 -0.00000 -0.00001 -0.00001 -0.00002 -2.23627 D15 -0.16915 -0.00000 -0.00001 -0.00001 -0.00002 -0.16918 D16 -0.02081 0.00000 -0.00000 -0.00000 -0.00000 -0.02081 D17 3.12728 -0.00000 0.00000 0.00000 0.00000 3.12728 D18 -3.01611 0.00000 0.00000 0.00001 0.00001 -3.01611 D19 0.13198 0.00000 0.00000 0.00001 0.00001 0.13199 D20 -0.00464 0.00000 0.00000 0.00000 0.00000 -0.00464 D21 3.13136 0.00000 -0.00000 0.00000 0.00000 3.13137 D22 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00066 D23 -3.13923 -0.00000 -0.00000 -0.00000 -0.00000 -3.13923 D24 -0.00383 -0.00000 -0.00000 -0.00000 -0.00000 -0.00383 D25 3.13249 -0.00000 -0.00000 -0.00000 -0.00000 3.13249 D26 0.01705 -0.00000 0.00000 0.00000 0.00000 0.01705 D27 -3.13139 0.00000 -0.00000 -0.00000 -0.00000 -3.13139 D28 -0.00810 0.00000 -0.00000 -0.00000 -0.00000 -0.00810 D29 3.13888 0.00000 -0.00000 -0.00000 -0.00000 3.13888 D30 -0.92555 -0.00000 -0.00000 -0.00001 -0.00001 -0.92556 D31 1.22933 -0.00000 -0.00000 -0.00002 -0.00002 1.22931 D32 -3.00448 -0.00000 -0.00000 -0.00001 -0.00001 -3.00449 D33 -2.98670 -0.00000 0.00000 -0.00002 -0.00002 -2.98671 D34 -0.83182 -0.00000 0.00000 -0.00002 -0.00002 -0.83184 D35 1.21756 -0.00000 0.00000 -0.00001 -0.00001 1.21754 D36 1.16931 -0.00000 -0.00000 -0.00002 -0.00002 1.16930 D37 -2.95900 -0.00000 -0.00000 -0.00002 -0.00002 -2.95901 D38 -0.90962 -0.00000 -0.00000 -0.00001 -0.00001 -0.90963 D39 1.28794 0.00000 -0.00000 -0.00000 -0.00000 1.28794 D40 -0.79422 -0.00000 0.00000 0.00000 0.00000 -0.79422 D41 -2.89837 -0.00000 0.00000 -0.00000 -0.00000 -2.89837 D42 -2.94956 0.00000 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-0.00256 D96 3.13805 0.00000 -0.00000 -0.00000 -0.00000 3.13805 D97 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D98 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D99 -0.00202 0.00000 -0.00000 0.00000 0.00000 -0.00202 D100 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D101 -3.13962 -0.00000 -0.00000 -0.00000 -0.00000 -3.13963 D102 0.00728 -0.00000 -0.00000 0.00000 -0.00000 0.00728 D103 0.00227 -0.00000 -0.00000 0.00000 -0.00000 0.00227 D104 -3.13401 0.00000 -0.00000 0.00000 0.00000 -3.13401 D105 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 D106 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D107 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D108 -3.14141 -0.00000 0.00000 -0.00000 -0.00000 -3.14141 D109 -0.00169 -0.00000 0.00000 -0.00000 -0.00000 -0.00169 D110 -3.14041 0.00000 -0.00000 0.00000 0.00000 -3.14041 D111 3.13467 -0.00000 0.00000 -0.00000 -0.00000 3.13466 D112 -0.00406 -0.00000 0.00000 -0.00000 -0.00000 -0.00406 D113 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 D114 -3.14099 -0.00000 -0.00000 -0.00000 -0.00000 -3.14099 D115 3.13997 0.00000 -0.00000 0.00000 0.00000 3.13998 D116 -0.00103 0.00000 -0.00000 0.00000 -0.00000 -0.00103 D117 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D118 -3.13993 0.00000 -0.00000 0.00000 0.00000 -3.13993 D119 3.13898 -0.00000 0.00000 -0.00000 -0.00000 3.13898 D120 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D121 0.00059 -0.00000 -0.00000 -0.00000 -0.00000 0.00059 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 0.00000 -0.00000 0.00000 0.00000 -3.14159 D124 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000224 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-2.980107D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746893 -1.564120 2.599596 2 9 0 -3.557587 -0.955833 1.729730 3 9 0 -6.923196 -0.957227 -1.512985 4 8 0 -0.782842 0.323495 -1.210047 5 7 0 -2.190910 1.985912 0.815900 6 7 0 1.565313 -1.041176 0.233472 7 7 0 -1.983119 2.729353 -0.291886 8 7 0 -3.806843 3.454465 0.811463 9 7 0 8.667549 0.760192 -1.745541 10 6 0 -1.504057 -0.181384 -0.113202 11 6 0 -0.862952 -1.542765 0.272711 12 6 0 -1.381224 0.814028 1.059968 13 6 0 -2.968625 -0.393986 -0.487099 14 6 0 -0.774571 -2.470485 -0.935697 15 6 0 0.493557 -1.360721 0.886901 16 6 0 -3.929621 -0.773408 0.442839 17 6 0 -3.407217 -0.212882 -1.795946 18 6 0 2.658500 -0.932427 1.061714 19 6 0 -5.260531 -0.969404 0.133594 20 6 0 -4.733930 -0.399028 -2.159550 21 6 0 -3.286729 2.421424 1.449946 22 6 0 2.399189 -1.179545 2.382586 23 6 0 -5.637089 -0.774502 -1.183089 24 6 0 3.955960 -0.572927 0.480364 25 6 0 -2.977234 3.597040 -0.246671 26 6 0 5.120933 -0.527740 1.253874 27 6 0 4.037554 -0.266608 -0.881972 28 6 0 6.333087 -0.184543 0.687828 29 6 0 5.245003 0.077206 -1.459738 30 6 0 6.401474 0.120409 -0.675834 31 6 0 7.651564 0.473531 -1.265737 32 1 0 -1.516163 -1.984547 1.025796 33 1 0 -0.338955 1.115952 1.145662 34 1 0 -1.705552 0.376902 1.999112 35 1 0 -0.101740 -2.047453 -1.677251 36 1 0 -1.756312 -2.606958 -1.386020 37 1 0 -0.393775 -3.444123 -0.632804 38 1 0 -1.027184 1.259527 -1.300488 39 1 0 -2.679518 0.075314 -2.539572 40 1 0 -5.971720 -1.259410 0.891290 41 1 0 -5.066863 -0.257662 -3.176748 42 1 0 -3.654103 1.967693 2.355120 43 1 0 3.073911 -1.158342 3.220850 44 1 0 -3.099292 4.356421 -1.000666 45 1 0 5.085753 -0.766857 2.307120 46 1 0 3.138027 -0.301602 -1.477899 47 1 0 7.227684 -0.153292 1.292469 48 1 0 5.299099 0.312907 -2.512681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433422 0.000000 3 F 8.724213 4.673598 0.000000 4 O 4.518469 4.240068 6.279805 0.000000 5 N 4.941152 3.369978 6.039892 2.975020 0.000000 6 N 2.557699 5.337620 8.666715 3.075697 4.859187 7 N 5.852140 4.488482 6.283813 2.841098 1.350211 8 N 7.008575 4.511770 5.880284 4.799381 2.183554 9 N 9.328421 12.824828 15.686775 9.475619 11.223613 10 C 3.786556 2.865861 5.650521 1.406457 2.456047 11 C 2.829567 3.119047 6.344929 2.384935 3.809211 12 C 3.543292 2.884016 6.361673 2.398260 1.445155 13 C 4.970108 2.361542 4.124113 2.411447 2.822510 14 C 3.954066 4.140514 6.358364 2.807429 4.993354 15 C 1.743236 4.157652 7.805798 2.977075 4.290846 16 C 5.210240 1.351953 3.580576 3.719872 3.282702 17 C 6.197036 3.606242 3.605027 2.741955 3.624339 18 C 2.533447 6.251922 9.921621 4.310577 5.665148 19 C 6.521042 2.334063 2.340048 4.850428 4.315322 20 C 7.351620 4.101257 2.350004 4.127309 4.583469 21 C 5.785876 3.399633 5.780842 4.212638 1.338845 22 C 1.710285 5.996620 10.106025 5.029063 5.791687 23 C 7.462401 3.583536 1.340257 4.976950 4.846854 24 C 3.971363 7.626331 11.066940 5.110510 6.666652 25 C 6.971938 4.997162 6.157558 4.057037 2.084010 26 C 4.692257 8.702092 12.365314 6.453687 7.744244 27 C 4.963195 8.061154 11.000599 4.867451 6.837425 28 C 6.063304 9.975264 13.459927 7.382174 8.796920 29 C 6.277351 9.419420 12.212204 6.038039 8.007152 30 C 6.748360 10.301841 13.394362 7.207012 8.918208 31 C 8.171126 11.690209 14.646905 8.435925 10.173240 32 H 2.788373 2.391901 6.061089 3.296030 4.032851 33 H 3.236630 3.872082 7.397209 2.524756 2.072513 34 H 3.184750 2.297560 6.429504 3.339603 2.055353 35 H 4.386936 4.974136 6.909980 2.510692 5.181550 36 H 4.820651 3.959635 5.425350 3.092922 5.111926 37 H 3.909468 4.667212 7.042208 3.831387 5.900315 38 H 5.131373 4.526918 6.302547 0.971617 2.522101 39 H 6.390546 4.478974 4.486515 2.329508 3.892083 40 H 6.939086 2.573554 2.603297 5.817702 4.983204 41 H 8.298959 5.180626 2.589106 4.749577 5.407954 42 H 5.648206 2.991226 5.848449 4.863943 2.123785 43 H 2.442463 6.800089 11.063081 6.058319 6.586991 44 H 7.925139 5.990420 6.566549 4.655564 3.121599 45 H 4.421185 8.664665 12.603344 6.928185 7.921572 46 H 4.892590 7.453063 10.082622 3.979411 6.236329 47 H 6.760153 10.823924 14.448677 8.405858 9.670223 48 H 7.097970 9.901952 12.328711 6.219886 8.365323 6 7 8 9 10 6 N 0.000000 7 N 5.204255 0.000000 8 N 7.028864 2.251474 0.000000 9 N 7.589675 10.928286 13.015676 0.000000 10 C 3.206316 2.955303 4.401957 10.344692 0.000000 11 C 2.479839 4.452476 5.824866 10.010364 1.553481 12 C 3.578681 2.420384 3.594064 10.433197 1.543458 13 C 4.636235 3.280942 4.147223 11.760797 1.526420 14 C 2.980761 5.377118 6.881299 10.012329 2.539416 15 C 1.295276 4.924650 6.456404 8.845460 2.526165 16 C 5.505437 4.074067 4.245688 12.877485 2.557936 17 C 5.434213 3.598194 4.517491 12.114016 2.540597 18 C 1.375815 6.065105 7.817168 6.845021 4.389917 19 C 6.826952 4.960168 4.705671 14.160298 3.846164 20 C 6.769001 4.565292 4.953364 13.457890 3.829750 21 C 6.083726 2.197316 1.321118 12.485015 3.520790 22 C 2.309369 6.452667 7.902994 7.752184 4.739263 23 C 7.345227 5.140305 5.021176 14.397719 4.310267 24 C 2.448552 6.839159 8.751607 5.378748 5.506125 25 C 6.509864 1.320299 1.352119 12.078712 4.057654 26 C 3.734604 7.966529 9.785646 4.820140 6.773430 27 C 2.820664 6.750741 8.845828 4.820469 5.595331 28 C 4.865380 8.866223 10.773850 3.501931 7.877975 29 C 4.202125 7.787395 9.924724 3.501710 6.886932 30 C 5.056141 8.789506 10.841481 2.586250 7.931271 31 C 6.448598 9.943050 12.020642 1.159574 9.251089 32 H 3.318617 4.916827 5.905592 10.905131 2.132806 33 H 3.018531 2.715306 4.196020 9.465872 2.150647 34 H 3.978315 3.295412 3.911180 11.034970 2.194118 35 H 2.728099 5.317584 7.084673 9.208038 2.809796 36 H 4.013430 5.452045 6.765683 10.960102 2.750838 37 H 3.219102 6.383890 7.831058 10.050972 3.485424 38 H 3.790424 2.022741 4.123663 9.717781 1.926987 39 H 5.191813 3.546969 4.890701 11.395414 2.708297 40 H 7.568832 5.763599 5.187840 15.011324 4.704376 41 H 7.498617 5.172443 5.592260 13.846243 4.699437 42 H 6.387252 3.221637 2.148650 13.042108 3.915845 43 H 3.348734 7.281966 8.627161 7.722344 5.747011 44 H 7.239868 2.096559 2.144286 12.326648 4.891221 45 H 4.094968 8.303450 9.956647 5.620072 7.044597 46 H 2.439096 6.067904 8.220732 5.636901 4.840020 47 H 5.828572 9.780528 11.619297 3.483844 8.844207 48 H 4.828670 7.987606 10.190069 3.483536 7.230820 11 12 13 14 15 11 C 0.000000 12 C 2.538278 0.000000 13 C 2.516121 2.524393 0.000000 14 C 1.526016 3.890852 3.054007 0.000000 15 C 1.500162 2.876507 3.848267 2.482254 0.000000 16 C 3.166278 3.065147 1.390058 3.838590 4.484042 17 C 3.538533 3.649032 1.392207 3.573181 4.871472 18 C 3.660008 4.401076 5.861166 4.259254 2.213814 19 C 4.436981 4.368961 2.443194 4.849790 5.816367 20 C 4.712589 4.803898 2.431752 4.633063 6.126364 21 C 4.793264 2.523243 3.432182 5.994415 5.377008 22 C 3.901931 4.473832 6.137233 4.769725 2.429266 23 C 5.049948 5.066273 2.783863 5.155739 6.497179 24 C 4.919921 5.544828 6.994132 5.289979 3.574091 25 C 5.581895 3.464060 3.998271 6.491637 6.157173 26 C 6.148157 6.641986 8.275858 6.582206 4.716050 27 C 5.193922 5.856796 7.018454 5.293062 4.109247 28 C 7.334852 7.787568 9.377962 7.640691 5.960128 29 C 6.552312 7.127321 8.284427 6.557485 5.490955 30 C 7.512507 8.004030 9.386105 7.633864 6.288033 31 C 8.884213 9.333600 10.683973 8.931736 7.696453 32 H 1.090410 2.802035 2.632182 2.152568 2.108892 33 H 2.846997 1.088497 3.443979 4.169454 2.625632 34 H 2.715797 1.085477 2.893245 4.193738 3.015365 35 H 2.153254 4.161432 3.517021 1.086995 2.720451 36 H 2.163790 4.222167 2.678620 1.088683 3.432373 37 H 2.157602 4.687471 3.994298 1.088449 2.727164 38 H 3.217883 2.428079 2.676733 3.756312 3.736714 39 H 3.718471 3.897172 2.125198 3.561226 4.885829 40 H 5.153877 5.039867 3.415772 5.640474 6.466073 41 H 5.587766 5.716836 3.414000 5.323783 6.974830 42 H 4.944721 2.859080 3.758407 6.230458 5.516982 43 H 4.933375 5.329904 7.130593 5.814586 3.485183 44 H 6.436078 4.443705 4.779874 7.212156 7.011219 45 H 6.334662 6.773210 8.533446 6.910977 4.843342 46 H 4.540149 5.301794 6.187198 4.506268 3.702328 47 H 8.272178 8.666202 10.353236 8.623815 6.853527 48 H 7.012332 7.592210 8.541542 6.864664 6.119756 16 17 18 19 20 16 C 0.000000 17 C 2.366274 0.000000 18 C 6.619035 6.743655 0.000000 19 C 1.380351 2.780328 7.973319 0.000000 20 C 2.749455 1.388173 8.081402 2.420981 0.000000 21 C 3.410942 4.182093 6.837016 4.138404 4.803936 22 C 6.631847 7.218651 1.368580 7.985827 8.492443 23 C 2.357773 2.379777 8.595399 1.383271 1.382083 24 C 7.888219 7.715413 1.466497 9.231530 9.083698 25 C 4.525846 4.135293 7.347751 5.119615 4.765884 26 C 9.090140 9.062554 2.502853 10.451071 10.430069 27 C 8.092457 7.500857 2.474474 9.379748 8.865025 28 C 10.282507 10.052038 3.768516 11.633364 11.429454 29 C 9.408351 8.663607 3.750610 10.677094 10.014770 30 C 10.429854 9.878064 4.258802 11.740750 11.245818 31 C 11.772762 11.092742 5.685459 13.067608 12.448322 32 H 2.762513 3.831072 4.305352 3.980808 4.797325 33 H 4.117830 4.453436 3.631479 5.440120 5.703981 34 H 2.948165 4.200711 4.651667 4.234450 5.202653 35 H 4.557482 3.782316 4.045261 5.572653 4.940354 36 H 3.380814 2.936857 5.318460 4.155762 3.786755 37 H 4.559817 4.568878 4.300743 5.513339 5.517291 38 H 3.949197 2.842186 4.895808 4.994592 4.150753 39 H 3.343331 1.079621 6.517610 3.859906 2.142434 40 H 2.146503 3.859162 8.638093 1.078886 3.402940 41 H 3.828933 2.159408 8.837482 3.391526 1.079593 42 H 3.353560 4.695445 7.066296 4.017752 5.210531 43 H 7.544201 8.250282 2.210310 8.889868 9.512498 44 H 5.393357 4.648206 8.085635 5.858490 5.160363 45 H 9.206115 9.448417 2.733132 10.574064 10.794101 46 H 7.339174 6.553567 2.660361 8.577799 7.902015 47 H 11.206777 11.074429 4.640877 12.568394 12.452189 48 H 9.751126 8.751577 4.615184 10.961427 10.064453 21 22 23 24 25 21 C 0.000000 22 C 6.794591 0.000000 23 C 4.761408 8.801129 0.000000 24 C 7.897011 2.531792 9.738291 0.000000 25 C 2.087192 7.657329 5.202124 8.123200 0.000000 26 C 8.912059 3.017736 11.033346 1.399114 9.211175 27 C 8.143002 3.764975 9.692644 1.398731 8.033594 28 C 9.995637 4.397475 12.129860 2.417564 10.092360 29 C 9.314079 4.943838 10.918876 2.418326 9.025848 30 C 10.182087 5.202125 12.082432 2.792498 10.011558 31 C 11.437460 6.605329 13.347386 4.219174 11.125024 32 H 4.767326 4.221242 4.829640 5.677526 5.908301 33 H 3.238243 3.781100 6.088278 4.662749 3.880065 34 H 2.642305 4.406640 5.187400 5.938139 4.126743 35 H 6.316200 4.846668 5.701288 4.826434 6.494253 36 H 5.972396 5.788617 4.296453 6.344346 6.424824 37 H 6.863794 4.692711 5.909487 5.329457 7.510082 38 H 3.744387 5.590541 5.040067 5.600094 3.221365 39 H 4.667889 7.183006 3.362953 7.319139 4.212907 40 H 4.590186 8.503085 2.156424 9.959867 5.817819 41 H 5.634951 9.354036 2.137044 9.740903 5.273579 42 H 1.077114 6.822624 4.895998 8.239085 3.143603 43 H 7.510563 1.076283 9.768497 2.937854 8.441191 44 H 3.128073 8.504505 5.727134 8.733184 1.077063 45 H 8.999908 2.719124 11.276567 2.156636 9.517206 46 H 7.567340 4.027407 8.792793 2.139492 7.356069 47 H 10.826211 5.055286 13.115513 3.397025 10.980632 48 H 9.688380 5.882222 11.070252 3.398094 9.187928 26 27 28 29 30 26 C 0.000000 27 C 2.409095 0.000000 28 C 1.381126 2.782171 0.000000 29 C 2.782992 1.382010 2.421669 0.000000 30 C 2.404923 2.404244 1.399017 1.397783 0.000000 31 C 3.708784 3.708928 2.447010 2.446681 1.426677 32 H 6.798922 6.118388 8.060084 7.492801 8.367518 33 H 5.702965 5.017630 6.813005 6.248815 7.052825 34 H 6.926373 6.457400 8.164215 7.769406 8.540784 35 H 6.178782 4.575767 7.104297 5.757530 6.927789 36 H 7.654325 6.268986 8.695247 7.498572 8.630896 37 H 6.517427 5.458513 7.590758 6.699208 7.673535 38 H 6.893362 5.306206 7.759661 6.384636 7.541402 39 H 8.694880 6.927020 9.576570 7.997754 9.270381 40 H 11.122669 10.213505 12.353340 11.538143 12.548135 41 H 11.112809 9.389168 12.037406 10.459198 11.743945 42 H 9.189188 8.639008 10.351615 9.865149 10.663665 43 H 2.908084 4.307778 4.241075 5.305481 5.281290 44 H 9.823954 8.504179 10.603827 9.388806 10.407395 45 H 1.080621 3.394007 2.125333 3.863551 3.378813 46 H 3.383140 1.079584 3.861669 2.140834 3.386958 47 H 2.140117 3.862377 1.080218 3.399823 2.152151 48 H 3.863336 2.141622 3.399977 1.080356 2.150882 31 32 33 34 35 31 C 0.000000 32 H 9.764245 0.000000 33 H 8.371138 3.318627 0.000000 34 H 9.910812 2.561182 1.772614 0.000000 35 H 8.163237 3.051395 4.246439 4.686721 0.000000 36 H 9.900102 2.502384 4.719998 4.512772 1.770725 37 H 8.970847 2.478118 4.894919 4.821615 1.768287 38 H 8.714337 4.021781 2.545177 3.482323 3.454637 39 H 10.416933 4.278817 4.487997 4.651797 3.448866 40 H 13.901429 4.516183 6.118423 4.701593 6.455623 41 H 12.881963 5.766366 6.551577 6.204080 5.486737 42 H 11.965000 4.685947 3.630214 2.540514 6.708255 43 H 6.614180 5.154576 4.596353 5.166515 5.904801 44 H 11.433635 6.842567 4.767266 5.174722 7.103005 45 H 4.570258 6.834461 5.858448 6.893829 6.665225 46 H 4.584524 5.546375 4.580604 6.000852 3.685625 47 H 2.667771 8.937531 7.673757 8.976812 8.131884 48 H 2.667351 8.015417 6.768752 8.332197 5.953009 36 37 38 39 40 36 H 0.000000 37 H 1.767678 0.000000 38 H 3.935563 4.792842 0.000000 39 H 3.062283 4.609427 2.380734 0.000000 40 H 4.977117 6.181367 5.966353 4.938713 0.000000 41 H 4.436851 6.201849 4.705445 2.493247 4.286163 42 H 6.206865 6.988933 4.556936 5.337501 4.234188 43 H 6.830285 5.665712 6.565636 8.234458 9.341333 44 H 7.102165 8.264601 3.738218 4.568623 6.585431 45 H 7.989938 6.770239 7.381672 9.192340 11.158624 46 H 5.410884 4.802421 4.451695 5.925626 9.461392 47 H 9.690560 8.521906 8.767117 10.624945 13.251743 48 H 7.718407 7.075170 6.510558 7.982199 11.878155 41 42 43 44 45 41 H 0.000000 42 H 6.127778 0.000000 43 H 10.392914 7.469119 0.000000 44 H 5.467763 4.156336 9.292052 0.000000 45 H 11.550225 9.157792 2.244030 10.207076 0.000000 46 H 8.379035 8.122485 4.776647 7.799300 4.282110 47 H 13.082074 11.137373 4.688562 11.499670 2.448233 48 H 10.402869 10.324418 6.323718 9.442943 4.943874 46 47 48 46 H 0.000000 47 H 4.941885 0.000000 48 H 2.473586 4.291380 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900905 0.0620265 0.0603177 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3735879855 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3337720877 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125083.chk" B after Tr= 0.000000 -0.000002 -0.000003 Rot= 1.000000 0.000002 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1851. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 2774 2556. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1851. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2466 981. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55927188 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 0.000000590 -0.000003342 -0.000002183 2 9 0.000000379 -0.000003319 -0.000000843 3 9 0.000000183 0.000000032 -0.000000473 4 8 -0.000000101 0.000001378 0.000000634 5 7 -0.000000696 -0.000001848 0.000002979 6 7 0.000000396 0.000000208 -0.000001443 7 7 -0.000000702 -0.000000322 0.000003962 8 7 -0.000000878 -0.000002255 0.000005022 9 7 -0.000000463 0.000004811 0.000000355 10 6 0.000000117 -0.000000321 -0.000000037 11 6 0.000000344 -0.000000407 -0.000001793 12 6 -0.000000182 -0.000001634 0.000001364 13 6 -0.000000037 -0.000000173 -0.000000201 14 6 0.000000645 0.000000877 -0.000003117 15 6 0.000000457 -0.000001094 -0.000001599 16 6 0.000000064 -0.000001800 -0.000000442 17 6 -0.000000135 0.000001376 0.000000134 18 6 0.000000079 -0.000000736 -0.000001437 19 6 0.000000399 -0.000001666 -0.000000631 20 6 -0.000000150 0.000001480 0.000000074 21 6 -0.000000355 -0.000002861 0.000003790 22 6 0.000000596 -0.000002486 -0.000001504 23 6 0.000000022 -0.000000027 -0.000000585 24 6 0.000000248 0.000000516 -0.000001031 25 6 -0.000001343 -0.000000323 0.000005220 26 6 0.000000374 -0.000000216 -0.000000965 27 6 -0.000000027 0.000002359 -0.000000730 28 6 0.000000085 0.000000847 -0.000000571 29 6 -0.000000293 0.000003410 -0.000000222 30 6 -0.000000197 0.000002725 -0.000000284 31 6 -0.000000100 0.000003883 0.000000091 32 1 0.000000595 -0.000001776 -0.000002347 33 1 -0.000000248 -0.000001641 0.000001685 34 1 0.000000037 -0.000003201 0.000000745 35 1 0.000000431 0.000002225 -0.000002610 36 1 0.000000618 0.000001347 -0.000003163 37 1 0.000000900 0.000000739 -0.000004420 38 1 -0.000000563 0.000001376 0.000001894 39 1 -0.000000281 0.000002606 0.000000508 40 1 0.000000389 -0.000002897 -0.000001023 41 1 -0.000000234 0.000002768 0.000000241 42 1 -0.000000359 -0.000004157 0.000003000 43 1 0.000000620 -0.000003385 -0.000001694 44 1 -0.000001328 0.000000432 0.000006172 45 1 0.000000389 -0.000001612 -0.000001347 46 1 -0.000000071 0.000002872 -0.000000519 47 1 0.000000129 0.000000344 -0.000000731 48 1 -0.000000343 0.000004889 0.000000072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006172 RMS 0.000001822 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 0.000000049 Search for a local minimum. Step number 107 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 20 107 DE= -2.59D-11 DEPred=-2.98D-11 R= 8.70D-01 Trust test= 8.70D-01 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 Eigenvalues --- 0.00092 0.00272 0.00327 0.00398 0.00635 Eigenvalues --- 0.00855 0.00983 0.01256 0.01485 0.01605 Eigenvalues --- 0.01797 0.01874 0.01975 0.02123 0.02134 Eigenvalues --- 0.02177 0.02182 0.02196 0.02231 0.02237 Eigenvalues --- 0.02245 0.02249 0.02256 0.02285 0.02294 Eigenvalues --- 0.02308 0.02316 0.02321 0.02335 0.02510 Eigenvalues --- 0.02544 0.02649 0.03257 0.03341 0.04059 Eigenvalues --- 0.04888 0.05024 0.05253 0.05459 0.05659 Eigenvalues --- 0.05706 0.05747 0.06022 0.06539 0.06714 Eigenvalues --- 0.07556 0.08298 0.08581 0.09391 0.12459 Eigenvalues --- 0.14289 0.15371 0.15492 0.15957 0.15990 Eigenvalues --- 0.15997 0.16002 0.16005 0.16009 0.16015 Eigenvalues --- 0.16027 0.16068 0.16109 0.16494 0.17326 Eigenvalues --- 0.18030 0.20176 0.20628 0.21826 0.22156 Eigenvalues --- 0.22315 0.22793 0.23053 0.23905 0.24051 Eigenvalues --- 0.24278 0.24750 0.24807 0.24976 0.25063 Eigenvalues --- 0.25236 0.25882 0.26664 0.27093 0.27943 Eigenvalues --- 0.28744 0.29511 0.29982 0.30770 0.32309 Eigenvalues --- 0.33291 0.33793 0.34328 0.34767 0.34959 Eigenvalues --- 0.35037 0.35067 0.35367 0.35556 0.35844 Eigenvalues --- 0.35937 0.35948 0.35996 0.36029 0.36061 Eigenvalues --- 0.36143 0.36370 0.36521 0.36526 0.36873 Eigenvalues --- 0.37631 0.41729 0.42313 0.42794 0.43082 Eigenvalues --- 0.43548 0.44759 0.45428 0.46485 0.46977 Eigenvalues --- 0.47117 0.47474 0.47844 0.48266 0.48417 Eigenvalues --- 0.48674 0.49673 0.50399 0.51318 0.52922 Eigenvalues --- 0.53544 0.53941 0.55973 0.57047 0.61784 Eigenvalues --- 0.65245 0.66416 1.28619 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-3.81826989D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.57106 0.42894 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001804 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29424 -0.00000 -0.00000 -0.00000 -0.00000 3.29424 R2 3.23197 0.00000 0.00000 0.00000 0.00000 3.23197 R3 2.55482 -0.00000 -0.00000 -0.00000 -0.00000 2.55482 R4 2.53272 -0.00000 -0.00000 -0.00000 -0.00000 2.53272 R5 2.65782 0.00000 0.00000 -0.00000 0.00000 2.65782 R6 1.83609 -0.00000 0.00000 -0.00000 0.00000 1.83609 R7 2.55153 0.00000 -0.00000 -0.00000 -0.00000 2.55153 R8 2.73095 -0.00000 -0.00000 -0.00000 -0.00000 2.73095 R9 2.53005 -0.00000 -0.00000 0.00000 -0.00000 2.53005 R10 2.44772 0.00000 0.00000 0.00000 0.00000 2.44772 R11 2.59991 -0.00000 -0.00000 -0.00000 -0.00000 2.59991 R12 2.49500 0.00000 0.00000 0.00000 0.00000 2.49500 R13 2.49655 0.00000 0.00000 0.00000 0.00000 2.49655 R14 2.55514 -0.00000 -0.00000 -0.00000 -0.00000 2.55513 R15 2.19128 -0.00000 -0.00000 0.00000 -0.00000 2.19128 R16 2.93565 -0.00000 -0.00000 -0.00000 -0.00000 2.93565 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88452 0.00000 0.00000 0.00000 0.00000 2.88452 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83490 0.00000 0.00000 0.00000 0.00000 2.83490 R21 2.06058 0.00000 0.00000 0.00000 0.00000 2.06058 R22 2.05696 -0.00000 0.00000 0.00000 0.00000 2.05696 R23 2.05125 -0.00000 0.00000 0.00000 0.00000 2.05125 R24 2.62683 0.00000 0.00000 0.00000 0.00000 2.62683 R25 2.63089 -0.00000 -0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05731 -0.00000 0.00000 -0.00000 -0.00000 2.05731 R28 2.05687 -0.00000 -0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 -0.00000 -0.00000 -0.00000 2.60848 R30 2.62327 0.00000 0.00000 0.00000 0.00000 2.62327 R31 2.04019 -0.00000 -0.00000 -0.00000 -0.00000 2.04019 R32 2.58624 0.00000 0.00000 -0.00000 0.00000 2.58624 R33 2.77128 0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61400 0.00000 0.00000 0.00000 0.00000 2.61400 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 -0.00000 -0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 -0.00000 0.00000 -0.00000 0.00000 2.04013 R38 2.03545 -0.00000 -0.00000 0.00000 -0.00000 2.03545 R39 2.03388 0.00000 -0.00000 -0.00000 -0.00000 2.03388 R40 2.64394 0.00000 0.00000 -0.00000 0.00000 2.64394 R41 2.64322 0.00000 0.00000 0.00000 0.00000 2.64322 R42 2.03535 0.00000 0.00000 -0.00000 0.00000 2.03536 R43 2.60995 -0.00000 -0.00000 -0.00000 -0.00000 2.60995 R44 2.04208 -0.00000 -0.00000 -0.00000 -0.00000 2.04208 R45 2.61162 -0.00000 -0.00000 -0.00000 -0.00000 2.61162 R46 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R47 2.64376 0.00000 0.00000 0.00000 0.00000 2.64376 R48 2.04132 -0.00000 -0.00000 0.00000 0.00000 2.04132 R49 2.64143 0.00000 0.00000 0.00000 0.00000 2.64143 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69603 0.00000 0.00000 0.00000 0.00000 2.69603 A1 1.56030 0.00000 0.00000 -0.00000 0.00000 1.56030 A2 1.86446 -0.00000 -0.00000 -0.00000 -0.00000 1.86446 A3 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A4 1.91283 0.00000 0.00000 0.00000 0.00000 1.91283 A5 2.26839 -0.00000 0.00000 -0.00000 -0.00000 2.26839 A6 1.95332 -0.00000 -0.00000 -0.00000 -0.00000 1.95332 A7 1.79044 -0.00000 0.00000 -0.00000 -0.00000 1.79044 A8 1.79170 0.00000 0.00000 0.00000 0.00000 1.79170 A9 1.87202 -0.00000 0.00000 -0.00000 0.00000 1.87202 A10 1.89700 -0.00000 0.00000 0.00000 0.00000 1.89700 A11 1.92941 0.00000 -0.00000 0.00000 0.00000 1.92941 A12 1.92145 -0.00000 -0.00000 -0.00000 -0.00000 1.92145 A13 1.91215 -0.00000 -0.00000 -0.00000 -0.00000 1.91215 A14 1.93090 0.00000 0.00000 0.00000 0.00000 1.93090 A15 1.93901 -0.00000 0.00000 0.00000 0.00000 1.93901 A16 1.94823 0.00000 0.00000 0.00000 0.00000 1.94823 A17 1.85396 -0.00000 -0.00000 -0.00000 -0.00000 1.85396 A18 1.92368 -0.00000 -0.00000 -0.00000 -0.00000 1.92368 A19 1.91271 0.00000 0.00000 0.00000 0.00000 1.91271 A20 1.88398 -0.00000 -0.00000 0.00000 -0.00000 1.88398 A21 1.92838 0.00000 0.00000 0.00000 0.00000 1.92838 A22 1.90165 -0.00000 0.00000 0.00000 0.00000 1.90165 A23 1.88102 -0.00000 -0.00000 -0.00000 -0.00000 1.88102 A24 1.89118 -0.00000 -0.00000 0.00000 -0.00000 1.89118 A25 1.95426 -0.00000 -0.00000 -0.00000 -0.00000 1.95426 A26 1.90677 0.00000 0.00000 -0.00000 -0.00000 1.90677 A27 2.13823 0.00000 0.00000 0.00000 0.00000 2.13823 A28 2.11114 -0.00000 0.00000 -0.00000 -0.00000 2.11114 A29 2.03381 -0.00000 -0.00000 -0.00000 -0.00000 2.03381 A30 1.91715 -0.00000 -0.00000 0.00000 -0.00000 1.91715 A31 1.93000 -0.00000 0.00000 -0.00000 -0.00000 1.93000 A32 1.92166 -0.00000 0.00000 -0.00000 -0.00000 1.92166 A33 1.90157 0.00000 -0.00000 0.00000 -0.00000 1.90157 A34 1.89802 0.00000 0.00000 0.00000 0.00000 1.89802 A35 1.89490 0.00000 0.00000 0.00000 0.00000 1.89490 A36 1.98687 0.00000 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0.00000 0.00000 0.00000 -0.00103 D117 0.00024 -0.00000 -0.00000 0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 -0.00000 0.00000 -0.00000 -3.13993 D119 3.13898 0.00000 0.00000 0.00000 0.00000 3.13898 D120 -0.00120 -0.00000 -0.00000 0.00000 -0.00000 -0.00120 D121 0.00059 -0.00000 0.00000 -0.00000 -0.00000 0.00059 D122 3.14076 0.00000 0.00000 -0.00000 0.00000 3.14076 D123 -3.14159 -0.00000 -0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000076 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.231966D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746890 -1.564151 2.599588 2 9 0 -3.557583 -0.955815 1.729735 3 9 0 -6.923204 -0.957218 -1.512966 4 8 0 -0.782844 0.323480 -1.210062 5 7 0 -2.190894 1.985911 0.815887 6 7 0 1.565309 -1.041179 0.233470 7 7 0 -1.983113 2.729343 -0.291906 8 7 0 -3.806813 3.454480 0.811466 9 7 0 8.667539 0.760230 -1.745526 10 6 0 -1.504056 -0.181391 -0.113211 11 6 0 -0.862955 -1.542773 0.272706 12 6 0 -1.381211 0.814025 1.059954 13 6 0 -2.968626 -0.393989 -0.487101 14 6 0 -0.774576 -2.470497 -0.935699 15 6 0 0.493554 -1.360733 0.886897 16 6 0 -3.929621 -0.773398 0.442845 17 6 0 -3.407223 -0.212894 -1.795947 18 6 0 2.658495 -0.932437 1.061713 19 6 0 -5.260533 -0.969390 0.133606 20 6 0 -4.733937 -0.399036 -2.159545 21 6 0 -3.286699 2.421438 1.449948 22 6 0 2.399186 -1.179570 2.382583 23 6 0 -5.637095 -0.774496 -1.183078 24 6 0 3.955955 -0.572927 0.480367 25 6 0 -2.977219 3.597040 -0.246682 26 6 0 5.120927 -0.527744 1.253878 27 6 0 4.037548 -0.266593 -0.881966 28 6 0 6.333080 -0.184539 0.687835 29 6 0 5.244995 0.077230 -1.459729 30 6 0 6.401466 0.120428 -0.675824 31 6 0 7.651555 0.473560 -1.265723 32 1 0 -1.516169 -1.984551 1.025792 33 1 0 -0.338941 1.115944 1.145642 34 1 0 -1.705537 0.376903 1.999101 35 1 0 -0.101742 -2.047471 -1.677253 36 1 0 -1.756317 -2.606967 -1.386024 37 1 0 -0.393787 -3.444136 -0.632802 38 1 0 -1.027187 1.259511 -1.300509 39 1 0 -2.679525 0.075293 -2.539578 40 1 0 -5.971721 -1.259386 0.891306 41 1 0 -5.066873 -0.257677 -3.176743 42 1 0 -3.654062 1.967717 2.355130 43 1 0 3.073908 -1.158374 3.220847 44 1 0 -3.099282 4.356416 -1.000681 45 1 0 5.085748 -0.766873 2.307121 46 1 0 3.138020 -0.301583 -1.477892 47 1 0 7.227677 -0.153292 1.292476 48 1 0 5.299091 0.312944 -2.512668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433419 0.000000 3 F 8.724209 4.673598 0.000000 4 O 4.518481 4.240069 6.279806 0.000000 5 N 4.941164 3.369972 6.039895 2.975022 0.000000 6 N 2.557699 5.337613 8.666715 3.075695 4.859171 7 N 5.852158 4.488472 6.283806 2.841098 1.350211 8 N 7.008584 4.511767 5.880302 4.799388 2.183554 9 N 9.328421 12.824814 15.686777 9.475611 11.223577 10 C 3.786564 2.865861 5.650521 1.406457 2.456048 11 C 2.829566 3.119050 6.344928 2.384935 3.809210 12 C 3.543305 2.884014 6.361675 2.398260 1.445155 13 C 4.970110 2.361542 4.124113 2.411448 2.822511 14 C 3.954059 4.140523 6.358370 2.807428 4.993354 15 C 1.743236 4.157649 7.805797 2.977079 4.290843 16 C 5.210239 1.351952 3.580576 3.719872 3.282700 17 C 6.197038 3.606241 3.605027 2.741956 3.624345 18 C 2.533447 6.251914 9.921620 4.310580 5.665135 19 C 6.521038 2.334063 2.340048 4.850428 4.315321 20 C 7.351620 4.101257 2.350004 4.127310 4.583474 21 C 5.785882 3.399633 5.780861 4.212644 1.338844 22 C 1.710285 5.996613 10.106023 5.029072 5.791687 23 C 7.462398 3.583536 1.340257 4.976951 4.846856 24 C 3.971363 7.626321 11.066940 5.110509 6.666632 25 C 6.971953 4.997153 6.157559 4.057041 2.084010 26 C 4.692257 8.702082 12.365313 6.453688 7.744226 27 C 4.963195 8.061143 11.000600 4.867444 6.837395 28 C 6.063304 9.975252 13.459927 7.382173 8.796897 29 C 6.277351 9.419408 12.212206 6.038030 8.007118 30 C 6.748360 10.301829 13.394363 7.207007 8.918177 31 C 8.171126 11.690195 14.646906 8.435918 10.173206 32 H 2.788370 2.391904 6.061084 3.296030 4.032851 33 H 3.236649 3.872081 7.397211 2.524756 2.072514 34 H 3.184756 2.297558 6.429506 3.339603 2.055353 35 H 4.386929 4.974145 6.909991 2.510692 5.181552 36 H 4.820645 3.959648 5.425358 3.092916 5.111927 37 H 3.909455 4.667219 7.042211 3.831387 5.900315 38 H 5.131391 4.526915 6.302543 0.971617 2.522103 39 H 6.390550 4.478974 4.486515 2.329508 3.892091 40 H 6.939081 2.573554 2.603296 5.817702 4.983201 41 H 8.298959 5.180626 2.589107 4.749578 5.407961 42 H 5.648206 2.991232 5.848478 4.863950 2.123785 43 H 2.442463 6.800082 11.063078 6.058331 6.586994 44 H 7.925155 5.990410 6.566546 4.655567 3.121599 45 H 4.421185 8.664655 12.603342 6.928190 7.921561 46 H 4.892589 7.453053 10.082625 3.979398 6.236295 47 H 6.760153 10.823912 14.448676 8.405858 9.670202 48 H 7.097970 9.901939 12.328714 6.219873 8.365284 6 7 8 9 10 6 N 0.000000 7 N 5.204244 0.000000 8 N 7.028849 2.251474 0.000000 9 N 7.589675 10.928257 13.015630 0.000000 10 C 3.206310 2.955301 4.401963 10.344681 0.000000 11 C 2.479840 4.452473 5.824869 10.010364 1.553481 12 C 3.578664 2.420384 3.594064 10.433168 1.543458 13 C 4.636232 3.280936 4.147233 11.760790 1.526420 14 C 2.980767 5.377116 6.881308 10.012340 2.539416 15 C 1.295276 4.924650 6.456402 8.845460 2.526165 16 C 5.505434 4.074058 4.245694 12.877477 2.557936 17 C 5.434212 3.598192 4.517511 12.114015 2.540598 18 C 1.375815 6.065101 7.817152 6.845021 4.389914 19 C 6.826950 4.960158 4.705679 14.160293 3.846164 20 C 6.769001 4.565289 4.953387 13.457892 3.829750 21 C 6.083709 2.197316 1.321118 12.484969 3.520796 22 C 2.309369 6.452677 7.902990 7.752184 4.739266 23 C 7.345227 5.140298 5.021193 14.397718 4.310267 24 C 2.448552 6.839146 8.751583 5.378748 5.506119 25 C 6.509852 1.320299 1.352119 12.078676 4.057655 26 C 3.734604 7.966521 9.785621 4.820140 6.773426 27 C 2.820664 6.750716 8.845795 4.820468 5.595321 28 C 4.865380 8.866210 10.773819 3.501932 7.877969 29 C 4.202124 7.787365 9.924685 3.501710 6.886921 30 C 5.056141 8.789483 10.841444 2.586251 7.931261 31 C 6.448598 9.943024 12.020599 1.159574 9.251079 32 H 3.318618 4.916824 5.905594 10.905132 2.132806 33 H 3.018510 2.715310 4.196018 9.465836 2.150647 34 H 3.978296 3.295412 3.911179 11.034938 2.194117 35 H 2.728103 5.317584 7.084683 9.208047 2.809798 36 H 4.013435 5.452040 6.765695 10.960111 2.750837 37 H 3.219113 6.383888 7.831064 10.050993 3.485424 38 H 3.790422 2.022741 4.123669 9.717768 1.926987 39 H 5.191813 3.546971 4.890724 11.395416 2.708296 40 H 7.568830 5.763588 5.187844 15.011317 4.704377 41 H 7.498618 5.172441 5.592286 13.846248 4.699438 42 H 6.387232 3.221637 2.148650 13.042057 3.915853 43 H 3.348734 7.281980 8.627158 7.722344 5.747016 44 H 7.239860 2.096559 2.144286 12.326614 4.891221 45 H 4.094968 8.303450 9.956629 5.620072 7.044595 46 H 2.439095 6.067873 8.220698 5.636901 4.840007 47 H 5.828572 9.780517 11.619267 3.483845 8.844202 48 H 4.828670 7.987569 10.190025 3.483535 7.230806 11 12 13 14 15 11 C 0.000000 12 C 2.538276 0.000000 13 C 2.516121 2.524394 0.000000 14 C 1.526016 3.890851 3.054011 0.000000 15 C 1.500162 2.876502 3.848267 2.482254 0.000000 16 C 3.166279 3.065147 1.390058 3.838598 4.484040 17 C 3.538531 3.649035 1.392207 3.573182 4.871472 18 C 3.660008 4.401063 5.861164 4.259257 2.213813 19 C 4.436981 4.368961 2.443194 4.849798 5.816366 20 C 4.712587 4.803901 2.431752 4.633065 6.126364 21 C 4.793266 2.523243 3.432194 5.994423 5.377003 22 C 3.901931 4.473832 6.137233 4.769723 2.429265 23 C 5.049947 5.066275 2.783863 5.155745 6.497178 24 C 4.919921 5.544808 6.994129 5.289985 3.574091 25 C 5.581895 3.464060 3.998273 6.491640 6.157173 26 C 6.148157 6.641969 8.275855 6.582211 4.716050 27 C 5.193923 5.856769 7.018449 5.293073 4.109247 28 C 7.334853 7.787548 9.377958 7.640697 5.960128 29 C 6.552312 7.127291 8.284421 6.557496 5.490954 30 C 7.512507 8.004004 9.386100 7.633873 6.288033 31 C 8.884214 9.333572 10.683967 8.931746 7.696453 32 H 1.090410 2.802036 2.632179 2.152568 2.108892 33 H 2.846996 1.088497 3.443979 4.169451 2.625629 34 H 2.715795 1.085477 2.893246 4.193737 3.015357 35 H 2.153254 4.161431 3.517029 1.086995 2.720450 36 H 2.163790 4.222168 2.678625 1.088683 3.432373 37 H 2.157602 4.687470 3.994300 1.088448 2.727165 38 H 3.217883 2.428081 2.676730 3.756309 3.736720 39 H 3.718468 3.897175 2.125198 3.561222 4.885829 40 H 5.153878 5.039866 3.415772 5.640483 6.466071 41 H 5.587763 5.716839 3.414000 5.323783 6.974830 42 H 4.944726 2.859080 3.758424 6.230469 5.516975 43 H 4.933375 5.329906 7.130594 5.814582 3.485183 44 H 6.436078 4.443706 4.779872 7.212158 7.011221 45 H 6.334662 6.773200 8.533444 6.910979 4.843342 46 H 4.540149 5.301764 6.187191 4.506282 3.702327 47 H 8.272178 8.666183 10.353233 8.623820 6.853527 48 H 7.012332 7.592177 8.541535 6.864678 6.119756 16 17 18 19 20 16 C 0.000000 17 C 2.366274 0.000000 18 C 6.619030 6.743656 0.000000 19 C 1.380350 2.780327 7.973315 0.000000 20 C 2.749455 1.388173 8.081403 2.420981 0.000000 21 C 3.410951 4.182113 6.836997 4.138417 4.803958 22 C 6.631844 7.218653 1.368581 7.985822 8.492444 23 C 2.357773 2.379777 8.595397 1.383271 1.382083 24 C 7.888213 7.715414 1.466497 9.231526 9.083700 25 C 4.525842 4.135302 7.347743 5.119611 4.765892 26 C 9.090134 9.062555 2.502853 10.451065 10.430071 27 C 8.092450 7.500857 2.474474 9.379745 8.865027 28 C 10.282500 10.052039 3.768516 11.633358 11.429456 29 C 9.408344 8.663607 3.750610 10.677089 10.014772 30 C 10.429847 9.878064 4.258802 11.740745 11.245821 31 C 11.772755 11.092742 5.685459 13.067603 12.448324 32 H 2.762512 3.831066 4.305352 3.980805 4.797318 33 H 4.117830 4.453438 3.631463 5.440120 5.703983 34 H 2.948165 4.200713 4.651649 4.234451 5.202656 35 H 4.557492 3.782322 4.045263 5.572664 4.940362 36 H 3.380826 2.936854 5.318462 4.155774 3.786755 37 H 4.559823 4.568876 4.300749 5.513345 5.517290 38 H 3.949193 2.842183 4.895812 4.994587 4.150749 39 H 3.343331 1.079621 6.517613 3.859906 2.142434 40 H 2.146503 3.859162 8.638088 1.078886 3.402940 41 H 3.828933 2.159408 8.837484 3.391526 1.079593 42 H 3.353577 4.695470 7.066272 4.017774 5.210560 43 H 7.544197 8.250285 2.210310 8.889863 9.512500 44 H 5.393350 4.648211 8.085631 5.858483 5.160367 45 H 9.206109 9.448419 2.733132 10.574058 10.794102 46 H 7.339168 6.553566 2.660360 8.577796 7.902016 47 H 11.206771 11.074430 4.640878 12.568388 12.452191 48 H 9.751118 8.751576 4.615184 10.961423 10.064455 21 22 23 24 25 21 C 0.000000 22 C 6.794582 0.000000 23 C 4.761427 8.801127 0.000000 24 C 7.896983 2.531792 9.738290 0.000000 25 C 2.087192 7.657334 5.202125 8.123184 0.000000 26 C 8.912031 3.017736 11.033344 1.399114 9.211162 27 C 8.142967 3.764975 9.692644 1.398731 8.033567 28 C 9.995603 4.397475 12.129859 2.417564 10.092340 29 C 9.314039 4.943838 10.918876 2.418326 9.025815 30 C 10.182047 5.202124 12.082432 2.792498 10.011530 31 C 11.437417 6.605329 13.347386 4.219174 11.124991 32 H 4.767329 4.221241 4.829635 5.677526 5.908300 33 H 3.238240 3.781103 6.088279 4.662725 3.880067 34 H 2.642304 4.406633 5.187402 5.938116 4.126742 35 H 6.316208 4.846665 5.701299 4.826439 6.494259 36 H 5.972409 5.788615 4.296460 6.344351 6.424827 37 H 6.863800 4.692708 5.909489 5.329469 7.510085 38 H 3.744393 5.590555 5.040063 5.600093 3.221369 39 H 4.667909 7.183011 3.362953 7.319143 4.212920 40 H 4.590195 8.503079 2.156423 9.959862 5.817811 41 H 5.634976 9.354038 2.137044 9.740907 5.273590 42 H 1.077114 6.822608 4.896026 8.239051 3.143603 43 H 7.510556 1.076283 9.768494 2.937854 8.441200 44 H 3.128074 8.504514 5.727131 8.733172 1.077063 45 H 8.999886 2.719123 11.276565 2.156636 9.517200 46 H 7.567305 4.027407 8.792793 2.139492 7.356038 47 H 10.826178 5.055286 13.115511 3.397025 10.980615 48 H 9.688336 5.882222 11.070253 3.398094 9.187888 26 27 28 29 30 26 C 0.000000 27 C 2.409095 0.000000 28 C 1.381126 2.782172 0.000000 29 C 2.782992 1.382010 2.421670 0.000000 30 C 2.404923 2.404244 1.399017 1.397783 0.000000 31 C 3.708784 3.708928 2.447011 2.446681 1.426677 32 H 6.798923 6.118389 8.060085 7.492802 8.367519 33 H 5.702945 5.017594 6.812981 6.248777 7.052792 34 H 6.926352 6.457372 8.164190 7.769376 8.540755 35 H 6.178784 4.575776 7.104302 5.757540 6.927797 36 H 7.654328 6.268995 8.695252 7.498581 8.630904 37 H 6.517436 5.458533 7.590771 6.699230 7.673554 38 H 6.893365 5.306195 7.759660 6.384622 7.541394 39 H 8.694885 6.927022 9.576574 7.997756 9.270384 40 H 11.122662 10.213500 12.353333 11.538138 12.548129 41 H 11.112813 9.389173 12.037411 10.459203 11.743950 42 H 9.189153 8.638970 10.351575 9.865106 10.663621 43 H 2.908083 4.307777 4.241074 5.305480 5.281290 44 H 9.823945 8.504155 10.603811 9.388776 10.407369 45 H 1.080621 3.394007 2.125333 3.863551 3.378813 46 H 3.383140 1.079584 3.861669 2.140834 3.386958 47 H 2.140117 3.862378 1.080218 3.399824 2.152151 48 H 3.863337 2.141622 3.399978 1.080356 2.150882 31 32 33 34 35 31 C 0.000000 32 H 9.764247 0.000000 33 H 8.371103 3.318629 0.000000 34 H 9.910782 2.561182 1.772614 0.000000 35 H 8.163246 3.051395 4.246433 4.686718 0.000000 36 H 9.900110 2.502385 4.719995 4.512774 1.770725 37 H 8.970867 2.478118 4.894916 4.821612 1.768288 38 H 8.714327 4.021780 2.545182 3.482324 3.454636 39 H 10.416936 4.278810 4.487999 4.651799 3.448869 40 H 13.901422 4.516182 6.118422 4.701593 6.455635 41 H 12.881969 5.766359 6.551580 6.204083 5.486744 42 H 11.964952 4.685952 3.630208 2.540511 6.708266 43 H 6.614180 5.154574 4.596360 5.166510 5.904797 44 H 11.433605 6.842565 4.767268 5.174722 7.103011 45 H 4.570258 6.834460 5.858437 6.893813 6.665225 46 H 4.584524 5.546376 4.580565 6.000822 3.685638 47 H 2.667771 8.937532 7.673736 8.976789 8.131888 48 H 2.667351 8.015419 6.768710 8.332164 5.953022 36 37 38 39 40 36 H 0.000000 37 H 1.767678 0.000000 38 H 3.935555 4.792841 0.000000 39 H 3.062273 4.609422 2.380732 0.000000 40 H 4.977131 6.181375 5.966348 4.938713 0.000000 41 H 4.436848 6.201846 4.705442 2.493247 4.286163 42 H 6.206884 6.988941 4.556943 5.337524 4.234208 43 H 6.830282 5.665706 6.565653 8.234465 9.341325 44 H 7.102165 8.264603 3.738221 4.568634 6.585420 45 H 7.989939 6.770243 7.381680 9.192345 11.158617 46 H 5.410894 4.802445 4.451677 5.925626 9.461388 47 H 9.690565 8.521917 8.767118 10.624949 13.251736 48 H 7.718419 7.075196 6.510538 7.982200 11.878150 41 42 43 44 45 41 H 0.000000 42 H 6.127808 0.000000 43 H 10.392917 7.469102 0.000000 44 H 5.467771 4.156336 9.292065 0.000000 45 H 11.550228 9.157761 2.244030 10.207074 0.000000 46 H 8.379039 8.122448 4.776646 7.799271 4.282110 47 H 13.082079 11.137332 4.688561 11.499657 2.448233 48 H 10.402875 10.324373 6.323718 9.442904 4.943874 46 47 48 46 H 0.000000 47 H 4.941885 0.000000 48 H 2.473586 4.291381 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900900 0.0620266 0.0603178 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3737675616 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3339516775 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125083.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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 238. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 3389 3101. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 238. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 3315 2912. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55927188 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 0.000000644 -0.000003234 -0.000001997 2 9 0.000000394 -0.000003339 -0.000000825 3 9 0.000000098 0.000000018 -0.000000537 4 8 -0.000000237 0.000001392 0.000000635 5 7 -0.000000528 -0.000001696 0.000002928 6 7 0.000000376 0.000000093 -0.000001389 7 7 -0.000000803 -0.000000150 0.000004036 8 7 -0.000001025 -0.000002197 0.000005077 9 7 -0.000000469 0.000004760 0.000000401 10 6 -0.000000027 -0.000000294 0.000000039 11 6 0.000000389 -0.000000592 -0.000001864 12 6 -0.000000163 -0.000001804 0.000001337 13 6 0.000000029 -0.000000209 -0.000000128 14 6 0.000000598 0.000001004 -0.000003083 15 6 0.000000435 -0.000001051 -0.000001722 16 6 0.000000245 -0.000001708 -0.000000597 17 6 -0.000000081 0.000001414 0.000000202 18 6 0.000000319 -0.000000645 -0.000001370 19 6 0.000000288 -0.000001707 -0.000000679 20 6 -0.000000110 0.000001522 0.000000003 21 6 -0.000000575 -0.000002922 0.000003648 22 6 0.000000538 -0.000002487 -0.000001673 23 6 0.000000087 -0.000000061 -0.000000370 24 6 0.000000186 0.000000491 -0.000000986 25 6 -0.000001025 -0.000000562 0.000005148 26 6 0.000000155 -0.000000218 -0.000001048 27 6 -0.000000063 0.000002311 -0.000000504 28 6 0.000000061 0.000000843 -0.000000505 29 6 -0.000000337 0.000003419 -0.000000320 30 6 -0.000000215 0.000002697 -0.000000235 31 6 0.000000046 0.000003976 -0.000000067 32 1 0.000000637 -0.000001804 -0.000002371 33 1 -0.000000245 -0.000001638 0.000001648 34 1 0.000000046 -0.000003156 0.000000782 35 1 0.000000414 0.000002203 -0.000002588 36 1 0.000000602 0.000001333 -0.000003183 37 1 0.000000907 0.000000725 -0.000004423 38 1 -0.000000505 0.000001430 0.000001895 39 1 -0.000000280 0.000002628 0.000000471 40 1 0.000000415 -0.000002914 -0.000001021 41 1 -0.000000243 0.000002782 0.000000233 42 1 -0.000000395 -0.000004194 0.000003060 43 1 0.000000578 -0.000003401 -0.000001691 44 1 -0.000001372 0.000000458 0.000006206 45 1 0.000000408 -0.000001605 -0.000001354 46 1 -0.000000052 0.000002871 -0.000000549 47 1 0.000000167 0.000000350 -0.000000720 48 1 -0.000000315 0.000004867 0.000000050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006206 RMS 0.000001821 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 0.000000040 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= 5.48D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 Eigenvalues --- 0.00099 0.00178 0.00335 0.00398 0.00627 Eigenvalues --- 0.00890 0.00988 0.01294 0.01491 0.01605 Eigenvalues --- 0.01824 0.01875 0.01961 0.02123 0.02133 Eigenvalues --- 0.02181 0.02191 0.02205 0.02233 0.02238 Eigenvalues --- 0.02243 0.02252 0.02256 0.02287 0.02294 Eigenvalues --- 0.02308 0.02317 0.02321 0.02335 0.02516 Eigenvalues --- 0.02548 0.02628 0.03258 0.03348 0.04076 Eigenvalues --- 0.04926 0.05025 0.05253 0.05461 0.05673 Eigenvalues --- 0.05740 0.05756 0.06019 0.06543 0.06824 Eigenvalues --- 0.07677 0.08328 0.08626 0.09423 0.12553 Eigenvalues --- 0.14664 0.15337 0.15528 0.15991 0.15998 Eigenvalues --- 0.16000 0.16004 0.16007 0.16012 0.16023 Eigenvalues --- 0.16031 0.16076 0.16120 0.16574 0.17399 Eigenvalues --- 0.18130 0.20106 0.20626 0.21902 0.22206 Eigenvalues --- 0.22435 0.22864 0.23130 0.24001 0.24135 Eigenvalues --- 0.24330 0.24755 0.24804 0.24974 0.25065 Eigenvalues --- 0.25213 0.25897 0.26833 0.27246 0.28024 Eigenvalues --- 0.28733 0.29540 0.30082 0.30903 0.32484 Eigenvalues --- 0.33320 0.33861 0.34417 0.34756 0.34967 Eigenvalues --- 0.35042 0.35069 0.35385 0.35575 0.35905 Eigenvalues --- 0.35942 0.35953 0.36000 0.36029 0.36073 Eigenvalues --- 0.36153 0.36394 0.36522 0.36551 0.36953 Eigenvalues --- 0.37595 0.41747 0.42400 0.42849 0.43111 Eigenvalues --- 0.43543 0.44891 0.45635 0.46539 0.46942 Eigenvalues --- 0.47215 0.47462 0.48057 0.48298 0.48395 Eigenvalues --- 0.48781 0.49912 0.50466 0.51310 0.52969 Eigenvalues --- 0.53545 0.53939 0.56103 0.57061 0.62037 Eigenvalues --- 0.65270 0.66463 1.28822 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-3.17649657D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.60561 0.39439 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001791 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29424 0.00000 0.00000 0.00000 0.00000 3.29424 R2 3.23197 0.00000 -0.00000 0.00000 0.00000 3.23197 R3 2.55482 0.00000 0.00000 0.00000 0.00000 2.55482 R4 2.53272 0.00000 0.00000 -0.00000 0.00000 2.53272 R5 2.65782 -0.00000 -0.00000 0.00000 -0.00000 2.65782 R6 1.83609 -0.00000 -0.00000 -0.00000 -0.00000 1.83609 R7 2.55153 -0.00000 0.00000 -0.00000 0.00000 2.55153 R8 2.73095 -0.00000 0.00000 -0.00000 0.00000 2.73095 R9 2.53005 -0.00000 0.00000 -0.00000 -0.00000 2.53005 R10 2.44772 0.00000 -0.00000 0.00000 -0.00000 2.44772 R11 2.59991 -0.00000 0.00000 -0.00000 -0.00000 2.59991 R12 2.49500 -0.00000 -0.00000 0.00000 -0.00000 2.49500 R13 2.49655 0.00000 -0.00000 -0.00000 -0.00000 2.49655 R14 2.55513 0.00000 0.00000 0.00000 0.00000 2.55514 R15 2.19128 -0.00000 0.00000 -0.00000 -0.00000 2.19128 R16 2.93565 -0.00000 0.00000 0.00000 0.00000 2.93565 R17 2.91671 -0.00000 -0.00000 -0.00000 -0.00000 2.91671 R18 2.88452 -0.00000 -0.00000 0.00000 -0.00000 2.88452 R19 2.88375 0.00000 -0.00000 0.00000 -0.00000 2.88375 R20 2.83490 0.00000 -0.00000 0.00000 0.00000 2.83490 R21 2.06058 -0.00000 -0.00000 -0.00000 -0.00000 2.06058 R22 2.05696 -0.00000 -0.00000 -0.00000 -0.00000 2.05696 R23 2.05125 -0.00000 -0.00000 -0.00000 -0.00000 2.05125 R24 2.62683 -0.00000 -0.00000 0.00000 -0.00000 2.62683 R25 2.63089 -0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 0.00000 -0.00000 0.00000 -0.00000 2.05412 R27 2.05731 -0.00000 0.00000 -0.00000 -0.00000 2.05731 R28 2.05687 -0.00000 0.00000 -0.00000 0.00000 2.05687 R29 2.60848 -0.00000 0.00000 -0.00000 0.00000 2.60848 R30 2.62327 0.00000 -0.00000 -0.00000 -0.00000 2.62327 R31 2.04019 0.00000 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0.00000 0.00000 0.00001 D114 -3.14099 -0.00000 -0.00000 0.00000 0.00000 -3.14099 D115 3.13998 0.00000 0.00000 0.00000 0.00000 3.13998 D116 -0.00103 0.00000 -0.00000 0.00000 0.00000 -0.00103 D117 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13898 -0.00000 -0.00000 -0.00000 -0.00000 3.13898 D120 -0.00120 0.00000 0.00000 -0.00000 -0.00000 -0.00120 D121 0.00059 -0.00000 0.00000 -0.00000 -0.00000 0.00059 D122 3.14076 -0.00000 -0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000071 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-9.280990D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746894 -1.564119 2.599599 2 9 0 -3.557590 -0.955827 1.729731 3 9 0 -6.923193 -0.957233 -1.512989 4 8 0 -0.782841 0.323493 -1.210047 5 7 0 -2.190911 1.985914 0.815896 6 7 0 1.565313 -1.041174 0.233475 7 7 0 -1.983123 2.729352 -0.291892 8 7 0 -3.806841 3.454470 0.811461 9 7 0 8.667546 0.760193 -1.745546 10 6 0 -1.504057 -0.181383 -0.113202 11 6 0 -0.862952 -1.542764 0.272715 12 6 0 -1.381224 0.814031 1.059967 13 6 0 -2.968624 -0.393987 -0.487100 14 6 0 -0.774571 -2.470488 -0.935690 15 6 0 0.493557 -1.360719 0.886905 16 6 0 -3.929622 -0.773406 0.442839 17 6 0 -3.407215 -0.212887 -1.795948 18 6 0 2.658500 -0.932426 1.061716 19 6 0 -5.260531 -0.969404 0.133592 20 6 0 -4.733927 -0.399035 -2.159553 21 6 0 -3.286726 2.421430 1.449946 22 6 0 2.399190 -1.179545 2.382588 23 6 0 -5.637087 -0.774506 -1.183093 24 6 0 3.955960 -0.572926 0.480365 25 6 0 -2.977235 3.597041 -0.246676 26 6 0 5.120937 -0.527760 1.253870 27 6 0 4.037549 -0.266586 -0.881967 28 6 0 6.333091 -0.184563 0.687823 29 6 0 5.244996 0.077228 -1.459734 30 6 0 6.401472 0.120410 -0.675835 31 6 0 7.651562 0.473532 -1.265739 32 1 0 -1.516163 -1.984543 1.025802 33 1 0 -0.338955 1.115955 1.145662 34 1 0 -1.705553 0.376905 1.999111 35 1 0 -0.101740 -2.047458 -1.677245 36 1 0 -1.756312 -2.606962 -1.386013 37 1 0 -0.393775 -3.444124 -0.632794 38 1 0 -1.027186 1.259524 -1.300493 39 1 0 -2.679515 0.075307 -2.539573 40 1 0 -5.971721 -1.259408 0.891287 41 1 0 -5.066858 -0.257673 -3.176752 42 1 0 -3.654098 1.967702 2.355122 43 1 0 3.073913 -1.158340 3.220852 44 1 0 -3.099295 4.356419 -1.000673 45 1 0 5.085761 -0.766895 2.307112 46 1 0 3.138018 -0.301564 -1.477889 47 1 0 7.227691 -0.153329 1.292459 48 1 0 5.299089 0.312947 -2.512673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433427 0.000000 3 F 8.724215 4.673598 0.000000 4 O 4.518470 4.240069 6.279806 0.000000 5 N 4.941156 3.369977 6.039894 2.975021 0.000000 6 N 2.557699 5.337621 8.666713 3.075695 4.859186 7 N 5.852145 4.488479 6.283811 2.841099 1.350211 8 N 7.008579 4.511769 5.880293 4.799385 2.183554 9 N 9.328421 12.824828 15.686771 9.475615 11.223612 10 C 3.786559 2.865861 5.650521 1.406457 2.456047 11 C 2.829567 3.119048 6.344928 2.384935 3.809210 12 C 3.543297 2.884016 6.361674 2.398260 1.445155 13 C 4.970110 2.361542 4.124113 2.411448 2.822510 14 C 3.954064 4.140514 6.358363 2.807431 4.993354 15 C 1.743236 4.157654 7.805798 2.977074 4.290846 16 C 5.210244 1.351953 3.580576 3.719872 3.282702 17 C 6.197038 3.606242 3.605027 2.741956 3.624342 18 C 2.533447 6.251925 9.921621 4.310576 5.665149 19 C 6.521045 2.334063 2.340048 4.850428 4.315322 20 C 7.351622 4.101257 2.350004 4.127310 4.583471 21 C 5.785879 3.399634 5.780851 4.212641 1.338844 22 C 1.710285 5.996624 10.106027 5.029063 5.791691 23 C 7.462403 3.583536 1.340257 4.976951 4.846856 24 C 3.971363 7.626333 11.066939 5.110508 6.666653 25 C 6.971943 4.997159 6.157560 4.057039 2.084010 26 C 4.692257 8.702098 12.365316 6.453690 7.744255 27 C 4.963194 8.061150 11.000593 4.867441 6.837412 28 C 6.063304 9.975268 13.459928 7.382175 8.796930 29 C 6.277350 9.419417 12.212198 6.038030 8.007140 30 C 6.748360 10.301842 13.394359 7.207009 8.918207 31 C 8.171126 11.690210 14.646902 8.435921 10.173239 32 H 2.788373 2.391902 6.061089 3.296030 4.032849 33 H 3.236634 3.872082 7.397210 2.524756 2.072514 34 H 3.184754 2.297559 6.429505 3.339602 2.055353 35 H 4.386934 4.974137 6.909978 2.510693 5.181551 36 H 4.820649 3.959635 5.425348 3.092924 5.111926 37 H 3.909464 4.667212 7.042207 3.831388 5.900315 38 H 5.131377 4.526917 6.302545 0.971617 2.522102 39 H 6.390547 4.478974 4.486515 2.329508 3.892086 40 H 6.939090 2.573554 2.603296 5.817702 4.983204 41 H 8.298961 5.180626 2.589107 4.749578 5.407957 42 H 5.648208 2.991229 5.848462 4.863946 2.123785 43 H 2.442463 6.800094 11.063084 6.058320 6.586995 44 H 7.925144 5.990417 6.566549 4.655566 3.121599 45 H 4.421185 8.664674 12.603348 6.928192 7.921593 46 H 4.892589 7.453056 10.082614 3.979393 6.236304 47 H 6.760153 10.823932 14.448679 8.405862 9.670240 48 H 7.097970 9.901946 12.328703 6.219873 8.365303 6 7 8 9 10 6 N 0.000000 7 N 5.204255 0.000000 8 N 7.028863 2.251474 0.000000 9 N 7.589675 10.928286 13.015673 0.000000 10 C 3.206315 2.955302 4.401959 10.344690 0.000000 11 C 2.479839 4.452475 5.824867 10.010364 1.553481 12 C 3.578680 2.420384 3.594063 10.433196 1.543458 13 C 4.636234 3.280939 4.147227 11.760794 1.526420 14 C 2.980761 5.377118 6.881302 10.012329 2.539416 15 C 1.295276 4.924650 6.456405 8.845460 2.526165 16 C 5.505437 4.074064 4.245691 12.877484 2.557936 17 C 5.434211 3.598193 4.517499 12.114012 2.540598 18 C 1.375815 6.065107 7.817168 6.845021 4.389917 19 C 6.826952 4.960165 4.705675 14.160296 3.846164 20 C 6.768999 4.565291 4.953374 13.457886 3.829750 21 C 6.083725 2.197316 1.321118 12.485011 3.520792 22 C 2.309369 6.452672 7.902997 7.752184 4.739265 23 C 7.345226 5.140303 5.021184 14.397715 4.310267 24 C 2.448552 6.839161 8.751607 5.378748 5.506125 25 C 6.509863 1.320299 1.352119 12.078710 4.057654 26 C 3.734603 7.966543 9.785658 4.820140 6.773434 27 C 2.820664 6.750727 8.845813 4.820469 5.595324 28 C 4.865380 8.866236 10.773860 3.501932 7.877978 29 C 4.202124 7.787382 9.924709 3.501710 6.886926 30 C 5.056141 8.789506 10.841479 2.586251 7.931269 31 C 6.448597 9.943051 12.020639 1.159574 9.251088 32 H 3.318618 4.916825 5.905591 10.905131 2.132806 33 H 3.018530 2.715308 4.196019 9.465871 2.150648 34 H 3.978314 3.295412 3.911180 11.034969 2.194117 35 H 2.728099 5.317585 7.084677 9.208037 2.809797 36 H 4.013430 5.452045 6.765687 10.960101 2.750838 37 H 3.219102 6.383890 7.831060 10.050972 3.485424 38 H 3.790424 2.022742 4.123666 9.717779 1.926987 39 H 5.191810 3.546969 4.890710 11.395409 2.708296 40 H 7.568833 5.763595 5.187843 15.011323 4.704377 41 H 7.498614 5.172442 5.592271 13.846236 4.699438 42 H 6.387250 3.221637 2.148650 13.042103 3.915848 43 H 3.348734 7.281972 8.627164 7.722345 5.747013 44 H 7.239868 2.096559 2.144287 12.326647 4.891221 45 H 4.094967 8.303474 9.956669 5.620073 7.044604 46 H 2.439096 6.067876 8.220704 5.636901 4.840007 47 H 5.828571 9.780547 11.619315 3.483845 8.844212 48 H 4.828670 7.987583 10.190044 3.483535 7.230810 11 12 13 14 15 11 C 0.000000 12 C 2.538277 0.000000 13 C 2.516121 2.524393 0.000000 14 C 1.526016 3.890852 3.054007 0.000000 15 C 1.500162 2.876507 3.848267 2.482254 0.000000 16 C 3.166278 3.065148 1.390058 3.838590 4.484043 17 C 3.538532 3.649033 1.392207 3.573180 4.871472 18 C 3.660008 4.401078 5.861167 4.259253 2.213813 19 C 4.436981 4.368962 2.443194 4.849789 5.816368 20 C 4.712589 4.803899 2.431752 4.633062 6.126364 21 C 4.793264 2.523243 3.432187 5.994417 5.377008 22 C 3.901931 4.473836 6.137235 4.769723 2.429266 23 C 5.049947 5.066274 2.783863 5.155738 6.497179 24 C 4.919920 5.544828 6.994132 5.289978 3.574091 25 C 5.581895 3.464060 3.998272 6.491638 6.157174 26 C 6.148156 6.641995 8.275861 6.582201 4.716050 27 C 5.193922 5.856786 7.018448 5.293067 4.109247 28 C 7.334852 7.787576 9.377964 7.640687 5.960128 29 C 6.552312 7.127311 8.284421 6.557489 5.490954 30 C 7.512507 8.004029 9.386103 7.633863 6.288033 31 C 8.884213 9.333600 10.683971 8.931736 7.696453 32 H 1.090410 2.802033 2.632182 2.152568 2.108892 33 H 2.846997 1.088497 3.443979 4.169455 2.625633 34 H 2.715796 1.085477 2.893245 4.193736 3.015365 35 H 2.153254 4.161433 3.517021 1.086995 2.720451 36 H 2.163790 4.222167 2.678620 1.088683 3.432373 37 H 2.157602 4.687470 3.994298 1.088448 2.727163 38 H 3.217883 2.428080 2.676731 3.756312 3.736715 39 H 3.718470 3.897173 2.125198 3.561225 4.885827 40 H 5.153877 5.039867 3.415772 5.640473 6.466074 41 H 5.587765 5.716838 3.414000 5.323781 6.974829 42 H 4.944722 2.859080 3.758414 6.230461 5.516982 43 H 4.933375 5.329908 7.130596 5.814584 3.485183 44 H 6.436078 4.443705 4.779873 7.212158 7.011220 45 H 6.334661 6.773226 8.533452 6.910968 4.843341 46 H 4.540149 5.301774 6.187187 4.506280 3.702328 47 H 8.272177 8.666214 10.353241 8.623808 6.853526 48 H 7.012332 7.592195 8.541533 6.864672 6.119757 16 17 18 19 20 16 C 0.000000 17 C 2.366274 0.000000 18 C 6.619036 6.743654 0.000000 19 C 1.380350 2.780327 7.973320 0.000000 20 C 2.749455 1.388173 8.081402 2.420981 0.000000 21 C 3.410946 4.182101 6.837016 4.138411 4.803945 22 C 6.631850 7.218652 1.368580 7.985829 8.492444 23 C 2.357773 2.379777 8.595398 1.383271 1.382083 24 C 7.888219 7.715411 1.466497 9.231530 9.083696 25 C 4.525845 4.135297 7.347753 5.119615 4.765887 26 C 9.090144 9.062555 2.502853 10.451074 10.430070 27 C 8.092452 7.500850 2.474474 9.379744 8.865019 28 C 10.282510 10.052038 3.768516 11.633366 11.429454 29 C 9.408346 8.663600 3.750610 10.677089 10.014763 30 C 10.429853 9.878061 4.258802 11.740749 11.245815 31 C 11.772762 11.092739 5.685459 13.067607 12.448318 32 H 2.762513 3.831072 4.305352 3.980808 4.797325 33 H 4.117830 4.453437 3.631480 5.440120 5.703982 34 H 2.948165 4.200711 4.651668 4.234450 5.202654 35 H 4.557482 3.782314 4.045260 5.572652 4.940352 36 H 3.380814 2.936856 5.318459 4.155761 3.786753 37 H 4.559817 4.568877 4.300741 5.513338 5.517289 38 H 3.949195 2.842184 4.895810 4.994590 4.150751 39 H 3.343331 1.079621 6.517608 3.859906 2.142434 40 H 2.146503 3.859162 8.638095 1.078886 3.402940 41 H 3.828933 2.159408 8.837480 3.391526 1.079593 42 H 3.353567 4.695455 7.066295 4.017762 5.210543 43 H 7.544205 8.250283 2.210310 8.889871 9.512500 44 H 5.393355 4.648208 8.085637 5.858489 5.160365 45 H 9.206122 9.448421 2.733132 10.574070 10.794104 46 H 7.339166 6.553556 2.660360 8.577791 7.902005 47 H 11.206783 11.074431 4.640877 12.568398 12.452191 48 H 9.751119 8.751567 4.615184 10.961419 10.064443 21 22 23 24 25 21 C 0.000000 22 C 6.794593 0.000000 23 C 4.761417 8.801131 0.000000 24 C 7.897009 2.531792 9.738290 0.000000 25 C 2.087192 7.657333 5.202126 8.123202 0.000000 26 C 8.912069 3.017736 11.033348 1.399114 9.211189 27 C 8.142988 3.764974 9.692639 1.398731 8.033580 28 C 9.995645 4.397475 12.129861 2.417564 10.092373 29 C 9.314065 4.943838 10.918870 2.418326 9.025834 30 C 10.182084 5.202124 12.082430 2.792498 10.011558 31 C 11.437457 6.605329 13.347383 4.219174 11.125023 32 H 4.767325 4.221242 4.829640 5.677526 5.908300 33 H 3.238241 3.781104 6.088279 4.662750 3.880066 34 H 2.642304 4.406644 5.187401 5.938139 4.126743 35 H 6.316203 4.846666 5.701286 4.826433 6.494256 36 H 5.972399 5.788616 4.296451 6.344345 6.424827 37 H 6.863796 4.692708 5.909485 5.329456 7.510084 38 H 3.744390 5.590545 5.040065 5.600095 3.221367 39 H 4.667897 7.183006 3.362953 7.319137 4.212912 40 H 4.590192 8.503089 2.156423 9.959868 5.817817 41 H 5.634961 9.354036 2.137044 9.740900 5.273584 42 H 1.077114 6.822625 4.896010 8.239082 3.143602 43 H 7.510565 1.076283 9.768499 2.937854 8.441196 44 H 3.128074 8.504510 5.727134 8.733186 1.077064 45 H 8.999927 2.719124 11.276571 2.156636 9.517231 46 H 7.567314 4.027406 8.792784 2.139492 7.356040 47 H 10.826226 5.055286 13.115515 3.397026 10.980653 48 H 9.688358 5.882221 11.070244 3.398094 9.187903 26 27 28 29 30 26 C 0.000000 27 C 2.409095 0.000000 28 C 1.381126 2.782172 0.000000 29 C 2.782993 1.382010 2.421670 0.000000 30 C 2.404924 2.404244 1.399017 1.397783 0.000000 31 C 3.708784 3.708928 2.447011 2.446681 1.426677 32 H 6.798921 6.118388 8.060084 7.492801 8.367518 33 H 5.702976 5.017618 6.813014 6.248805 7.052824 34 H 6.926382 6.457392 8.164222 7.769398 8.540784 35 H 6.178776 4.575772 7.104292 5.757534 6.927788 36 H 7.654320 6.268991 8.695242 7.498575 8.630895 37 H 6.517418 5.458523 7.590750 6.699216 7.673536 38 H 6.893371 5.306195 7.759668 6.384626 7.541401 39 H 8.694881 6.927012 9.576569 7.997746 9.270377 40 H 11.122672 10.213501 12.353343 11.538139 12.548135 41 H 11.112809 9.389161 12.037405 10.459190 11.743940 42 H 9.189195 8.638993 10.351621 9.865135 10.663661 43 H 2.908085 4.307777 4.241075 5.305480 5.281290 44 H 9.823969 8.504164 10.603841 9.388792 10.407395 45 H 1.080621 3.394007 2.125333 3.863551 3.378814 46 H 3.383140 1.079584 3.861669 2.140834 3.386958 47 H 2.140117 3.862378 1.080218 3.399824 2.152151 48 H 3.863337 2.141622 3.399978 1.080356 2.150882 31 32 33 34 35 31 C 0.000000 32 H 9.764245 0.000000 33 H 8.371137 3.318625 0.000000 34 H 9.910812 2.561179 1.772613 0.000000 35 H 8.163236 3.051395 4.246440 4.686720 0.000000 36 H 9.900101 2.502384 4.719998 4.512771 1.770725 37 H 8.970848 2.478118 4.894919 4.821613 1.768287 38 H 8.714336 4.021780 2.545180 3.482324 3.454638 39 H 10.416929 4.278816 4.487998 4.651797 3.448864 40 H 13.901428 4.516183 6.118423 4.701593 6.455622 41 H 12.881958 5.766366 6.551578 6.204080 5.486734 42 H 11.964996 4.685947 3.630211 2.540512 6.708259 43 H 6.614180 5.154576 4.596357 5.166520 5.904799 44 H 11.433635 6.842566 4.767267 5.174722 7.103008 45 H 4.570259 6.834459 5.858467 6.893845 6.665216 46 H 4.584525 5.546376 4.580581 6.000835 3.685637 47 H 2.667771 8.937530 7.673772 8.976824 8.131877 48 H 2.667351 8.015418 6.768736 8.332184 5.953017 36 37 38 39 40 36 H 0.000000 37 H 1.767678 0.000000 38 H 3.935563 4.792842 0.000000 39 H 3.062283 4.609427 2.380732 0.000000 40 H 4.977115 6.181367 5.966351 4.938713 0.000000 41 H 4.436849 6.201847 4.705443 2.493247 4.286163 42 H 6.206870 6.988934 4.556939 5.337510 4.234197 43 H 6.830283 5.665708 6.565640 8.234459 9.341337 44 H 7.102167 8.264602 3.738220 4.568627 6.585428 45 H 7.989929 6.770223 7.381687 9.192343 11.158631 46 H 5.410893 4.802441 4.451672 5.925614 9.461385 47 H 9.690554 8.521894 8.767129 10.624946 13.251748 48 H 7.718414 7.075184 6.510541 7.982188 11.878148 41 42 43 44 45 41 H 0.000000 42 H 6.127790 0.000000 43 H 10.392915 7.469120 0.000000 44 H 5.467766 4.156336 9.292057 0.000000 45 H 11.550227 9.157808 2.244033 10.207102 0.000000 46 H 8.379025 8.122461 4.776645 7.799270 4.282110 47 H 13.082075 11.137385 4.688563 11.499692 2.448234 48 H 10.402859 10.324398 6.323717 9.442916 4.943874 46 47 48 46 H 0.000000 47 H 4.941885 0.000000 48 H 2.473587 4.291381 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900902 0.0620265 0.0603177 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3733983251 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3335824354 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125083.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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 362. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 2226 2075. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2663. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 1457 486. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55927188 A.U. after 4 cycles NFock= 4 Conv=0.18D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000623 -0.000003277 -0.000002100 2 9 0.000000390 -0.000003320 -0.000000832 3 9 0.000000141 0.000000026 -0.000000507 4 8 -0.000000235 0.000001373 0.000000616 5 7 -0.000000517 -0.000001793 0.000002993 6 7 0.000000299 0.000000157 -0.000001386 7 7 -0.000000797 -0.000000184 0.000003886 8 7 -0.000000867 -0.000002179 0.000005009 9 7 -0.000000408 0.000004800 0.000000375 10 6 0.000000092 -0.000000346 0.000000016 11 6 0.000000407 -0.000000532 -0.000001844 12 6 -0.000000162 -0.000001796 0.000001367 13 6 0.000000052 -0.000000181 -0.000000146 14 6 0.000000614 0.000000973 -0.000003101 15 6 0.000000455 -0.000001055 -0.000001683 16 6 0.000000188 -0.000001750 -0.000000462 17 6 -0.000000146 0.000001402 0.000000122 18 6 0.000000272 -0.000000666 -0.000001385 19 6 0.000000288 -0.000001685 -0.000000688 20 6 -0.000000133 0.000001498 0.000000043 21 6 -0.000000595 -0.000002831 0.000003688 22 6 0.000000550 -0.000002514 -0.000001586 23 6 0.000000073 -0.000000031 -0.000000471 24 6 0.000000222 0.000000494 -0.000000978 25 6 -0.000001213 -0.000000486 0.000005250 26 6 0.000000244 -0.000000213 -0.000001036 27 6 -0.000000021 0.000002328 -0.000000597 28 6 0.000000078 0.000000903 -0.000000708 29 6 -0.000000122 0.000003437 -0.000000200 30 6 -0.000000138 0.000002736 -0.000000295 31 6 -0.000000320 0.000003857 0.000000101 32 1 0.000000621 -0.000001796 -0.000002362 33 1 -0.000000249 -0.000001630 0.000001646 34 1 0.000000037 -0.000003171 0.000000775 35 1 0.000000407 0.000002205 -0.000002581 36 1 0.000000599 0.000001332 -0.000003185 37 1 0.000000904 0.000000732 -0.000004421 38 1 -0.000000522 0.000001432 0.000001899 39 1 -0.000000259 0.000002609 0.000000470 40 1 0.000000407 -0.000002902 -0.000001014 41 1 -0.000000232 0.000002771 0.000000246 42 1 -0.000000381 -0.000004192 0.000003082 43 1 0.000000600 -0.000003398 -0.000001688 44 1 -0.000001350 0.000000418 0.000006207 45 1 0.000000397 -0.000001618 -0.000001343 46 1 -0.000000089 0.000002858 -0.000000551 47 1 0.000000134 0.000000348 -0.000000720 48 1 -0.000000340 0.000004862 0.000000082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006207 RMS 0.000001820 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 0.000000020 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= -6.09D-11 DEPred=-9.28D-12 R= 6.57D+00 Trust test= 6.57D+00 RLast= 5.51D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00104 0.00264 0.00295 0.00388 0.00630 Eigenvalues --- 0.00861 0.00980 0.01255 0.01482 0.01605 Eigenvalues --- 0.01811 0.01876 0.01966 0.02122 0.02132 Eigenvalues --- 0.02181 0.02185 0.02200 0.02232 0.02238 Eigenvalues --- 0.02245 0.02252 0.02256 0.02286 0.02292 Eigenvalues --- 0.02309 0.02316 0.02321 0.02335 0.02509 Eigenvalues --- 0.02544 0.02647 0.03239 0.03340 0.04046 Eigenvalues --- 0.04905 0.05024 0.05252 0.05456 0.05669 Eigenvalues --- 0.05744 0.05752 0.06019 0.06549 0.06782 Eigenvalues --- 0.07628 0.08334 0.08612 0.09420 0.12523 Eigenvalues --- 0.14412 0.15330 0.15531 0.15980 0.15990 Eigenvalues --- 0.15999 0.16003 0.16006 0.16009 0.16015 Eigenvalues --- 0.16027 0.16071 0.16114 0.16550 0.17401 Eigenvalues --- 0.18081 0.20089 0.20602 0.21900 0.22189 Eigenvalues --- 0.22322 0.22831 0.23108 0.23934 0.24058 Eigenvalues --- 0.24275 0.24747 0.24804 0.24974 0.25064 Eigenvalues --- 0.25234 0.25892 0.26644 0.27149 0.27947 Eigenvalues --- 0.28701 0.29495 0.30042 0.30899 0.32350 Eigenvalues --- 0.33320 0.33836 0.34340 0.34778 0.34966 Eigenvalues --- 0.35035 0.35069 0.35377 0.35551 0.35862 Eigenvalues --- 0.35939 0.35952 0.35998 0.36027 0.36068 Eigenvalues --- 0.36148 0.36383 0.36523 0.36541 0.37000 Eigenvalues --- 0.37532 0.41680 0.42442 0.42873 0.43142 Eigenvalues --- 0.43544 0.44735 0.45588 0.46477 0.46940 Eigenvalues --- 0.47173 0.47492 0.47932 0.48276 0.48395 Eigenvalues --- 0.48705 0.49785 0.50429 0.51303 0.52878 Eigenvalues --- 0.53521 0.53925 0.56011 0.57040 0.61850 Eigenvalues --- 0.65207 0.66379 1.28654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-5.49693402D-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= 1.04404056D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001319 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29424 -0.00000 0.00000 -0.00000 -0.00000 3.29424 R2 3.23197 0.00000 0.00000 0.00000 0.00000 3.23197 R3 2.55482 -0.00000 0.00000 -0.00000 -0.00000 2.55482 R4 2.53272 -0.00000 0.00000 -0.00000 -0.00000 2.53272 R5 2.65782 -0.00000 0.00000 0.00000 0.00000 2.65782 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55153 0.00000 0.00000 -0.00000 -0.00000 2.55153 R8 2.73095 -0.00000 0.00000 -0.00000 -0.00000 2.73095 R9 2.53005 0.00000 0.00000 -0.00000 -0.00000 2.53005 R10 2.44772 0.00000 0.00000 0.00000 0.00000 2.44772 R11 2.59991 -0.00000 0.00000 -0.00000 -0.00000 2.59991 R12 2.49500 0.00000 0.00000 0.00000 0.00000 2.49500 R13 2.49655 -0.00000 0.00000 0.00000 0.00000 2.49655 R14 2.55514 -0.00000 0.00000 -0.00000 -0.00000 2.55513 R15 2.19128 -0.00000 0.00000 -0.00000 -0.00000 2.19128 R16 2.93565 -0.00000 0.00000 -0.00000 -0.00000 2.93565 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88452 0.00000 0.00000 0.00000 0.00000 2.88452 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83490 -0.00000 0.00000 0.00000 0.00000 2.83490 R21 2.06058 0.00000 0.00000 0.00000 0.00000 2.06058 R22 2.05696 -0.00000 0.00000 0.00000 0.00000 2.05696 R23 2.05125 -0.00000 0.00000 0.00000 0.00000 2.05125 R24 2.62683 0.00000 0.00000 0.00000 0.00000 2.62683 R25 2.63089 0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 -0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05731 -0.00000 0.00000 0.00000 0.00000 2.05731 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 0.00000 -0.00000 -0.00000 2.60848 R30 2.62327 -0.00000 0.00000 0.00000 0.00000 2.62327 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58624 0.00000 0.00000 0.00000 0.00000 2.58624 R33 2.77128 0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61400 0.00000 0.00000 0.00000 0.00000 2.61400 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 -0.00000 0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64394 -0.00000 0.00000 -0.00000 -0.00000 2.64394 R41 2.64322 0.00000 0.00000 0.00000 0.00000 2.64322 R42 2.03536 -0.00000 0.00000 -0.00000 -0.00000 2.03536 R43 2.60995 -0.00000 0.00000 -0.00000 -0.00000 2.60995 R44 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R45 2.61162 0.00000 0.00000 -0.00000 -0.00000 2.61162 R46 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R47 2.64376 -0.00000 0.00000 -0.00000 -0.00000 2.64376 R48 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64143 -0.00000 0.00000 -0.00000 -0.00000 2.64143 R50 2.04158 -0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69603 -0.00000 0.00000 -0.00000 -0.00000 2.69603 A1 1.56030 0.00000 0.00000 0.00000 0.00000 1.56030 A2 1.86446 -0.00000 0.00000 -0.00000 -0.00000 1.86446 A3 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A4 1.91283 -0.00000 0.00000 0.00000 0.00000 1.91283 A5 2.26839 0.00000 0.00000 0.00000 0.00000 2.26839 A6 1.95332 -0.00000 0.00000 -0.00000 -0.00000 1.95332 A7 1.79044 -0.00000 0.00000 -0.00000 -0.00000 1.79044 A8 1.79170 0.00000 0.00000 0.00000 0.00000 1.79170 A9 1.87202 0.00000 0.00000 0.00000 0.00000 1.87202 A10 1.89700 0.00000 0.00000 0.00000 0.00000 1.89700 A11 1.92941 -0.00000 0.00000 -0.00000 -0.00000 1.92941 A12 1.92145 -0.00000 0.00000 -0.00000 -0.00000 1.92145 A13 1.91215 0.00000 0.00000 -0.00000 -0.00000 1.91215 A14 1.93090 0.00000 0.00000 0.00000 0.00000 1.93090 A15 1.93901 0.00000 0.00000 0.00000 0.00000 1.93901 A16 1.94823 -0.00000 0.00000 0.00000 0.00000 1.94823 A17 1.85396 0.00000 0.00000 -0.00000 -0.00000 1.85396 A18 1.92368 0.00000 0.00000 -0.00000 -0.00000 1.92368 A19 1.91271 0.00000 0.00000 0.00000 0.00000 1.91271 A20 1.88398 -0.00000 0.00000 -0.00000 -0.00000 1.88398 A21 1.92838 0.00000 0.00000 0.00000 0.00000 1.92838 A22 1.90165 -0.00000 0.00000 0.00000 0.00000 1.90165 A23 1.88102 -0.00000 0.00000 -0.00000 -0.00000 1.88102 A24 1.89118 -0.00000 0.00000 -0.00000 -0.00000 1.89118 A25 1.95426 -0.00000 0.00000 -0.00000 -0.00000 1.95426 A26 1.90677 0.00000 0.00000 -0.00000 -0.00000 1.90677 A27 2.13823 0.00000 0.00000 0.00000 0.00000 2.13823 A28 2.11114 -0.00000 0.00000 -0.00000 -0.00000 2.11114 A29 2.03381 -0.00000 0.00000 0.00000 0.00000 2.03381 A30 1.91715 -0.00000 0.00000 -0.00000 -0.00000 1.91715 A31 1.93000 0.00000 0.00000 0.00000 0.00000 1.93000 A32 1.92166 -0.00000 0.00000 -0.00000 -0.00000 1.92166 A33 1.90157 0.00000 0.00000 -0.00000 -0.00000 1.90157 A34 1.89802 0.00000 0.00000 0.00000 0.00000 1.89802 A35 1.89490 -0.00000 0.00000 0.00000 0.00000 1.89490 A36 1.98687 0.00000 0.00000 0.00000 0.00000 1.98687 A37 2.11705 -0.00000 0.00000 -0.00000 -0.00000 2.11705 A38 2.17925 0.00000 0.00000 0.00000 0.00000 2.17925 A39 2.07531 0.00000 0.00000 -0.00000 -0.00000 2.07531 A40 2.04814 0.00000 0.00000 0.00000 0.00000 2.04814 A41 2.15970 -0.00000 0.00000 -0.00000 -0.00000 2.15970 A42 2.12927 0.00000 0.00000 0.00000 0.00000 2.12927 A43 2.06000 -0.00000 0.00000 -0.00000 -0.00000 2.06000 A44 2.09390 0.00000 0.00000 0.00000 0.00000 2.09390 A45 2.00005 0.00000 0.00000 0.00000 0.00000 2.00005 A46 2.07569 0.00000 0.00000 -0.00000 -0.00000 2.07569 A47 2.20744 -0.00000 0.00000 -0.00000 -0.00000 2.20744 A48 2.04397 0.00000 0.00000 0.00000 0.00000 2.04397 A49 2.11345 -0.00000 0.00000 0.00000 0.00000 2.11345 A50 2.12576 -0.00000 0.00000 -0.00000 -0.00000 2.12576 A51 2.06680 -0.00000 0.00000 -0.00000 -0.00000 2.06680 A52 2.12230 -0.00000 0.00000 -0.00000 -0.00000 2.12230 A53 2.09408 0.00000 0.00000 0.00000 0.00000 2.09408 A54 1.92593 -0.00000 0.00000 -0.00000 -0.00000 1.92593 A55 2.14137 -0.00000 0.00000 0.00000 0.00000 2.14137 A56 2.21587 0.00000 0.00000 0.00000 0.00000 2.21587 A57 1.92422 -0.00000 0.00000 -0.00000 -0.00000 1.92422 A58 2.10744 0.00000 0.00000 0.00000 0.00000 2.10744 A59 2.25153 0.00000 0.00000 -0.00000 -0.00000 2.25153 A60 2.06725 -0.00000 0.00000 -0.00000 -0.00000 2.06725 A61 2.08313 0.00000 0.00000 0.00000 0.00000 2.08313 A62 2.13281 0.00000 0.00000 -0.00000 -0.00000 2.13281 A63 2.12401 0.00000 0.00000 0.00000 0.00000 2.12401 A64 2.08449 0.00000 0.00000 -0.00000 -0.00000 2.08449 A65 2.07468 -0.00000 0.00000 0.00000 0.00000 2.07468 A66 2.00367 0.00000 0.00000 0.00000 0.00000 2.00367 A67 2.12316 -0.00000 0.00000 -0.00000 -0.00000 2.12316 A68 2.15634 0.00000 0.00000 0.00000 0.00000 2.15634 A69 2.10856 -0.00000 0.00000 -0.00000 -0.00000 2.10856 A70 2.09971 0.00000 0.00000 0.00000 0.00000 2.09971 A71 2.07490 0.00000 0.00000 -0.00000 -0.00000 2.07490 A72 2.10904 -0.00000 0.00000 -0.00000 -0.00000 2.10904 A73 2.07365 -0.00000 0.00000 -0.00000 -0.00000 2.07365 A74 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A75 2.09042 0.00000 0.00000 -0.00000 -0.00000 2.09042 A76 2.09975 0.00000 0.00000 0.00000 0.00000 2.09975 A77 2.09302 -0.00000 0.00000 -0.00000 -0.00000 2.09302 A78 2.08988 0.00000 0.00000 -0.00000 -0.00000 2.08988 A79 2.10073 0.00000 0.00000 0.00000 0.00000 2.10073 A80 2.09257 -0.00000 0.00000 -0.00000 -0.00000 2.09257 A81 2.09378 0.00000 0.00000 0.00000 0.00000 2.09378 A82 2.09418 -0.00000 0.00000 -0.00000 -0.00000 2.09418 A83 2.09522 -0.00000 0.00000 -0.00000 -0.00000 2.09522 A84 3.14185 -0.00000 0.00000 0.00000 0.00000 3.14185 A85 3.14202 -0.00000 0.00000 0.00000 0.00000 3.14202 D1 0.00567 0.00000 0.00000 0.00000 0.00000 0.00567 D2 -3.13056 0.00000 0.00000 0.00000 0.00000 -3.13056 D3 -0.00498 -0.00000 0.00000 -0.00000 -0.00000 -0.00498 D4 3.13799 -0.00000 0.00000 -0.00000 -0.00000 3.13799 D5 -2.88983 0.00000 0.00000 -0.00000 -0.00000 -2.88983 D6 -0.81286 -0.00000 0.00000 -0.00000 -0.00000 -0.81287 D7 1.30954 -0.00000 0.00000 -0.00000 -0.00000 1.30954 D8 3.02678 -0.00000 0.00000 0.00000 0.00000 3.02678 D9 0.01445 -0.00000 0.00000 -0.00000 -0.00000 0.01445 D10 -1.01136 0.00000 0.00000 0.00001 0.00001 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0.00000 -0.00000 -0.00000 3.13888 D30 -0.92557 0.00000 0.00000 0.00000 0.00000 -0.92556 D31 1.22931 0.00000 0.00000 0.00001 0.00001 1.22931 D32 -3.00450 0.00000 0.00000 0.00000 0.00000 -3.00449 D33 -2.98672 0.00000 0.00000 0.00000 0.00000 -2.98671 D34 -0.83184 0.00000 0.00000 0.00001 0.00001 -0.83184 D35 1.21754 0.00000 0.00000 0.00000 0.00000 1.21754 D36 1.16930 0.00000 0.00000 0.00000 0.00000 1.16930 D37 -2.95902 0.00000 0.00000 0.00001 0.00001 -2.95901 D38 -0.90963 -0.00000 0.00000 0.00000 0.00000 -0.90963 D39 1.28794 -0.00000 0.00000 0.00000 0.00000 1.28794 D40 -0.79422 -0.00000 0.00000 0.00000 0.00000 -0.79422 D41 -2.89837 0.00000 0.00000 0.00000 0.00000 -2.89837 D42 -2.94956 -0.00000 0.00000 0.00000 0.00000 -2.94956 D43 1.25147 -0.00000 0.00000 0.00000 0.00000 1.25147 D44 -0.85269 0.00000 0.00000 0.00000 0.00000 -0.85269 D45 -0.83356 0.00000 0.00000 0.00000 0.00000 -0.83356 D46 -2.91571 0.00000 0.00000 0.00000 0.00000 -2.91571 D47 1.26332 0.00000 0.00000 0.00000 0.00000 1.26332 D48 -3.04011 0.00000 0.00000 0.00000 0.00000 -3.04011 D49 0.10112 0.00000 0.00000 0.00000 0.00000 0.10113 D50 1.18366 0.00000 0.00000 0.00000 0.00000 1.18366 D51 -1.95829 0.00000 0.00000 0.00000 0.00000 -1.95829 D52 -0.93784 0.00000 0.00000 0.00000 0.00000 -0.93784 D53 2.20339 0.00000 0.00000 0.00000 0.00000 2.20340 D54 1.12641 -0.00000 0.00000 0.00000 0.00000 1.12641 D55 -0.97300 -0.00000 0.00000 0.00000 0.00000 -0.97300 D56 -3.06702 -0.00000 0.00000 0.00000 0.00000 -3.06702 D57 -1.04245 -0.00000 0.00000 0.00000 0.00000 -1.04245 D58 3.14133 -0.00000 0.00000 0.00000 0.00000 3.14133 D59 1.04731 -0.00000 0.00000 0.00000 0.00000 1.04731 D60 -3.11341 0.00000 0.00000 0.00000 0.00000 -3.11341 D61 1.07036 0.00000 0.00000 0.00000 0.00000 1.07037 D62 -1.02366 0.00000 0.00000 0.00000 0.00000 -1.02365 D63 1.84468 0.00000 0.00000 0.00001 0.00001 1.84469 D64 -1.29094 0.00000 0.00000 0.00001 0.00001 -1.29093 D65 -2.27497 0.00000 0.00000 0.00001 0.00001 -2.27496 D66 0.87260 0.00000 0.00000 0.00001 0.00001 0.87261 D67 -0.18652 0.00000 0.00000 0.00001 0.00001 -0.18651 D68 2.96106 0.00000 0.00000 0.00001 0.00001 2.96107 D69 0.00560 0.00000 0.00000 -0.00000 -0.00000 0.00560 D70 3.13871 -0.00000 0.00000 0.00000 0.00000 3.13871 D71 -3.13565 0.00000 0.00000 -0.00000 -0.00000 -3.13566 D72 -0.00254 -0.00000 0.00000 -0.00000 -0.00000 -0.00254 D73 -3.14049 -0.00000 0.00000 -0.00000 -0.00000 -3.14049 D74 0.00758 0.00000 0.00000 -0.00000 -0.00000 0.00758 D75 0.00077 -0.00000 0.00000 0.00000 0.00000 0.00077 D76 -3.13435 0.00000 0.00000 0.00000 0.00000 -3.13435 D77 3.13575 -0.00000 0.00000 0.00000 0.00000 3.13575 D78 -0.00302 -0.00000 0.00000 0.00000 0.00000 -0.00302 D79 0.00251 0.00000 0.00000 0.00000 0.00000 0.00251 D80 -3.13626 0.00000 0.00000 0.00000 0.00000 -3.13626 D81 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D82 -3.14061 0.00000 0.00000 -0.00000 -0.00000 -3.14061 D83 3.13586 0.00000 0.00000 0.00000 0.00000 3.13586 D84 -0.00562 -0.00000 0.00000 0.00000 0.00000 -0.00562 D85 0.00360 -0.00000 0.00000 -0.00000 -0.00000 0.00360 D86 -3.13952 0.00000 0.00000 0.00000 0.00000 -3.13952 D87 -3.13984 -0.00000 0.00000 -0.00000 -0.00000 -3.13985 D88 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D89 -3.07092 -0.00000 0.00000 -0.00000 -0.00000 -3.07092 D90 0.07037 -0.00000 0.00000 -0.00000 -0.00000 0.07037 D91 0.07259 -0.00000 0.00000 -0.00000 -0.00000 0.07259 D92 -3.06930 0.00000 0.00000 -0.00000 -0.00000 -3.06930 D93 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D94 -0.00070 -0.00000 0.00000 0.00000 0.00000 -0.00070 D95 -0.00256 -0.00000 0.00000 0.00000 0.00000 -0.00256 D96 3.13805 -0.00000 0.00000 0.00000 0.00000 3.13805 D97 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D98 -0.00092 -0.00000 0.00000 -0.00000 -0.00000 -0.00092 D99 -0.00202 -0.00000 0.00000 -0.00000 -0.00000 -0.00202 D100 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 D101 -3.13963 0.00000 0.00000 0.00000 0.00000 -3.13963 D102 0.00728 0.00000 0.00000 -0.00000 -0.00000 0.00728 D103 0.00227 0.00000 0.00000 0.00000 0.00000 0.00227 D104 -3.13401 -0.00000 0.00000 -0.00000 -0.00000 -3.13401 D105 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 D106 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D107 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D108 -3.14141 0.00000 0.00000 -0.00000 -0.00000 -3.14141 D109 -0.00169 -0.00000 0.00000 -0.00000 -0.00000 -0.00169 D110 -3.14041 -0.00000 0.00000 -0.00000 -0.00000 -3.14041 D111 3.13466 0.00000 0.00000 0.00000 0.00000 3.13466 D112 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00406 D113 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D114 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14099 D115 3.13998 -0.00000 0.00000 -0.00000 -0.00000 3.13998 D116 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00024 -0.00000 0.00000 0.00000 0.00000 0.00024 D118 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13898 0.00000 0.00000 0.00000 0.00000 3.13898 D120 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D121 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D122 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000056 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-2.385229D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746892 -1.564142 2.599593 2 9 0 -3.557586 -0.955814 1.729735 3 9 0 -6.923200 -0.957225 -1.512974 4 8 0 -0.782842 0.323481 -1.210059 5 7 0 -2.190899 1.985913 0.815887 6 7 0 1.565310 -1.041176 0.233473 7 7 0 -1.983118 2.729344 -0.291907 8 7 0 -3.806820 3.454479 0.811464 9 7 0 8.667539 0.760220 -1.745533 10 6 0 -1.504056 -0.181389 -0.113209 11 6 0 -0.862955 -1.542770 0.272711 12 6 0 -1.381215 0.814028 1.059956 13 6 0 -2.968625 -0.393989 -0.487101 14 6 0 -0.774575 -2.470497 -0.935692 15 6 0 0.493555 -1.360728 0.886901 16 6 0 -3.929621 -0.773398 0.442843 17 6 0 -3.407219 -0.212896 -1.795948 18 6 0 2.658496 -0.932433 1.061716 19 6 0 -5.260532 -0.969392 0.133602 20 6 0 -4.733933 -0.399040 -2.159549 21 6 0 -3.286704 2.421439 1.449947 22 6 0 2.399187 -1.179563 2.382586 23 6 0 -5.637092 -0.774501 -1.183083 24 6 0 3.955956 -0.572926 0.480367 25 6 0 -2.977225 3.597040 -0.246684 26 6 0 5.120932 -0.527762 1.253873 27 6 0 4.037544 -0.266577 -0.881962 28 6 0 6.333085 -0.184558 0.687829 29 6 0 5.244991 0.077244 -1.459727 30 6 0 6.401467 0.120424 -0.675827 31 6 0 7.651556 0.473553 -1.265729 32 1 0 -1.516168 -1.984546 1.025798 33 1 0 -0.338944 1.115949 1.145646 34 1 0 -1.705541 0.376906 1.999103 35 1 0 -0.101742 -2.047471 -1.677247 36 1 0 -1.756316 -2.606969 -1.386017 37 1 0 -0.393783 -3.444134 -0.632794 38 1 0 -1.027187 1.259512 -1.300508 39 1 0 -2.679520 0.075291 -2.539578 40 1 0 -5.971722 -1.259388 0.891301 41 1 0 -5.066867 -0.257683 -3.176748 42 1 0 -3.654068 1.967718 2.355129 43 1 0 3.073910 -1.158363 3.220849 44 1 0 -3.099288 4.356415 -1.000683 45 1 0 5.085757 -0.766904 2.307114 46 1 0 3.138014 -0.301553 -1.477885 47 1 0 7.227686 -0.153326 1.292466 48 1 0 5.299084 0.312970 -2.512664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433424 0.000000 3 F 8.724211 4.673598 0.000000 4 O 4.518479 4.240069 6.279806 0.000000 5 N 4.941164 3.369971 6.039895 2.975022 0.000000 6 N 2.557699 5.337616 8.666714 3.075694 4.859174 7 N 5.852157 4.488471 6.283805 2.841099 1.350211 8 N 7.008584 4.511765 5.880304 4.799389 2.183554 9 N 9.328421 12.824817 15.686773 9.475610 11.223585 10 C 3.786564 2.865861 5.650521 1.406457 2.456048 11 C 2.829566 3.119051 6.344928 2.384935 3.809210 12 C 3.543305 2.884014 6.361675 2.398261 1.445155 13 C 4.970111 2.361542 4.124113 2.411447 2.822511 14 C 3.954059 4.140522 6.358368 2.807429 4.993355 15 C 1.743236 4.157652 7.805797 2.977078 4.290844 16 C 5.210242 1.351952 3.580576 3.719872 3.282700 17 C 6.197038 3.606242 3.605027 2.741956 3.624346 18 C 2.533447 6.251918 9.921620 4.310579 5.665140 19 C 6.521041 2.334063 2.340048 4.850428 4.315321 20 C 7.351621 4.101258 2.350004 4.127310 4.583475 21 C 5.785882 3.399632 5.780863 4.212645 1.338844 22 C 1.710285 5.996618 10.106024 5.029071 5.791690 23 C 7.462400 3.583536 1.340257 4.976950 4.846857 24 C 3.971362 7.626325 11.066939 5.110508 6.666637 25 C 6.971953 4.997151 6.157559 4.057042 2.084010 26 C 4.692257 8.702089 12.365315 6.453691 7.744241 27 C 4.963194 8.061142 11.000595 4.867437 6.837390 28 C 6.063304 9.975259 13.459928 7.382175 8.796911 29 C 6.277350 9.419408 12.212201 6.038025 8.007115 30 C 6.748360 10.301832 13.394360 7.207006 8.918184 31 C 8.171126 11.690199 14.646903 8.435917 10.173214 32 H 2.788370 2.391905 6.061085 3.296030 4.032849 33 H 3.236647 3.872081 7.397211 2.524756 2.072514 34 H 3.184757 2.297558 6.429507 3.339602 2.055353 35 H 4.386929 4.974143 6.909987 2.510692 5.181552 36 H 4.820645 3.959646 5.425354 3.092919 5.111928 37 H 3.909455 4.667219 7.042210 3.831387 5.900315 38 H 5.131390 4.526914 6.302542 0.971617 2.522104 39 H 6.390549 4.478974 4.486515 2.329508 3.892091 40 H 6.939085 2.573554 2.603296 5.817702 4.983201 41 H 8.298960 5.180626 2.589107 4.749577 5.407962 42 H 5.648207 2.991231 5.848482 4.863951 2.123785 43 H 2.442464 6.800087 11.063080 6.058329 6.586996 44 H 7.925155 5.990408 6.566545 4.655568 3.121599 45 H 4.421185 8.664665 12.603346 6.928196 7.921583 46 H 4.892588 7.453049 10.082617 3.979386 6.236281 47 H 6.760153 10.823922 14.448678 8.405863 9.670222 48 H 7.097970 9.901937 12.328706 6.219865 8.365275 6 7 8 9 10 6 N 0.000000 7 N 5.204247 0.000000 8 N 7.028852 2.251474 0.000000 9 N 7.589674 10.928265 13.015640 0.000000 10 C 3.206311 2.955300 4.401963 10.344682 0.000000 11 C 2.479839 4.452473 5.824869 10.010364 1.553481 12 C 3.578668 2.420384 3.594064 10.433174 1.543458 13 C 4.636232 3.280935 4.147233 11.760790 1.526420 14 C 2.980766 5.377116 6.881308 10.012337 2.539416 15 C 1.295276 4.924651 6.456403 8.845459 2.526165 16 C 5.505435 4.074057 4.245693 12.877478 2.557936 17 C 5.434211 3.598191 4.517512 12.114012 2.540598 18 C 1.375815 6.065104 7.817157 6.845021 4.389915 19 C 6.826950 4.960156 4.705679 14.160292 3.846164 20 C 6.768999 4.565288 4.953389 13.457888 3.829750 21 C 6.083712 2.197316 1.321118 12.484978 3.520796 22 C 2.309370 6.452679 7.902993 7.752184 4.739267 23 C 7.345226 5.140297 5.021194 14.397715 4.310267 24 C 2.448552 6.839152 8.751589 5.378748 5.506120 25 C 6.509856 1.320299 1.352119 12.078685 4.057655 26 C 3.734603 7.966537 9.785639 4.820140 6.773430 27 C 2.820664 6.750710 8.845790 4.820469 5.595317 28 C 4.865380 8.866225 10.773837 3.501932 7.877973 29 C 4.202124 7.787362 9.924682 3.501710 6.886918 30 C 5.056141 8.789489 10.841451 2.586251 7.931262 31 C 6.448597 9.943031 12.020608 1.159574 9.251080 32 H 3.318618 4.916823 5.905593 10.905132 2.132806 33 H 3.018514 2.715310 4.196018 9.465844 2.150647 34 H 3.978299 3.295412 3.911179 11.034945 2.194117 35 H 2.728102 5.317585 7.084683 9.208044 2.809797 36 H 4.013434 5.452041 6.765696 10.960108 2.750838 37 H 3.219110 6.383888 7.831064 10.050987 3.485424 38 H 3.790423 2.022742 4.123671 9.717770 1.926987 39 H 5.191811 3.546971 4.890726 11.395411 2.708296 40 H 7.568831 5.763586 5.187844 15.011318 4.704377 41 H 7.498616 5.172441 5.592289 13.846242 4.699438 42 H 6.387235 3.221637 2.148650 13.042066 3.915853 43 H 3.348734 7.281981 8.627160 7.722344 5.747016 44 H 7.239863 2.096559 2.144287 12.326623 4.891221 45 H 4.094967 8.303472 9.956654 5.620073 7.044602 46 H 2.439095 6.067856 8.220681 5.636901 4.839999 47 H 5.828571 9.780538 11.619291 3.483845 8.844208 48 H 4.828670 7.987559 10.190014 3.483535 7.230801 11 12 13 14 15 11 C 0.000000 12 C 2.538276 0.000000 13 C 2.516120 2.524394 0.000000 14 C 1.526016 3.890852 3.054010 0.000000 15 C 1.500162 2.876504 3.848267 2.482254 0.000000 16 C 3.166279 3.065147 1.390058 3.838596 4.484042 17 C 3.538530 3.649035 1.392207 3.573180 4.871472 18 C 3.660008 4.401067 5.861165 4.259255 2.213813 19 C 4.436981 4.368962 2.443194 4.849796 5.816366 20 C 4.712587 4.803901 2.431752 4.633063 6.126363 21 C 4.793266 2.523243 3.432195 5.994423 5.377004 22 C 3.901931 4.473834 6.137234 4.769722 2.429266 23 C 5.049947 5.066275 2.783863 5.155742 6.497178 24 C 4.919921 5.544813 6.994129 5.289983 3.574091 25 C 5.581895 3.464060 3.998272 6.491641 6.157174 26 C 6.148156 6.641982 8.275858 6.582205 4.716050 27 C 5.193922 5.856766 7.018445 5.293075 4.109247 28 C 7.334852 7.787559 9.377961 7.640692 5.960128 29 C 6.552312 7.127290 8.284417 6.557497 5.490954 30 C 7.512507 8.004009 9.386100 7.633870 6.288033 31 C 8.884213 9.333578 10.683967 8.931743 7.696453 32 H 1.090410 2.802035 2.632180 2.152568 2.108892 33 H 2.846996 1.088497 3.443979 4.169452 2.625630 34 H 2.715794 1.085477 2.893246 4.193736 3.015358 35 H 2.153254 4.161431 3.517026 1.086995 2.720450 36 H 2.163790 4.222168 2.678624 1.088683 3.432373 37 H 2.157602 4.687469 3.994299 1.088448 2.727164 38 H 3.217883 2.428082 2.676729 3.756310 3.736719 39 H 3.718467 3.897176 2.125198 3.561222 4.885828 40 H 5.153878 5.039867 3.415772 5.640481 6.466072 41 H 5.587762 5.716840 3.414000 5.323781 6.974829 42 H 4.944725 2.859080 3.758426 6.230469 5.516976 43 H 4.933375 5.329908 7.130596 5.814582 3.485183 44 H 6.436078 4.443706 4.779872 7.212159 7.011221 45 H 6.334661 6.773217 8.533450 6.910970 4.843341 46 H 4.540149 5.301753 6.187183 4.506288 3.702327 47 H 8.272177 8.666199 10.353238 8.623812 6.853526 48 H 7.012332 7.592171 8.541529 6.864682 6.119756 16 17 18 19 20 16 C 0.000000 17 C 2.366274 0.000000 18 C 6.619032 6.743655 0.000000 19 C 1.380350 2.780327 7.973316 0.000000 20 C 2.749455 1.388173 8.081402 2.420981 0.000000 21 C 3.410951 4.182115 6.837002 4.138418 4.803960 22 C 6.631847 7.218653 1.368581 7.985825 8.492444 23 C 2.357773 2.379777 8.595397 1.383271 1.382083 24 C 7.888215 7.715412 1.466497 9.231527 9.083698 25 C 4.525841 4.135302 7.347747 5.119610 4.765892 26 C 9.090139 9.062556 2.502853 10.451069 10.430071 27 C 8.092448 7.500850 2.474474 9.379741 8.865021 28 C 10.282505 10.052039 3.768516 11.633362 11.429456 29 C 9.408341 8.663600 3.750610 10.677086 10.014765 30 C 10.429848 9.878061 4.258802 11.740745 11.245817 31 C 11.772756 11.092739 5.685459 13.067603 12.448320 32 H 2.762512 3.831067 4.305352 3.980806 4.797319 33 H 4.117830 4.453438 3.631468 5.440120 5.703983 34 H 2.948165 4.200713 4.651654 4.234451 5.202656 35 H 4.557489 3.782319 4.045261 5.572661 4.940358 36 H 3.380824 2.936854 5.318461 4.155771 3.786754 37 H 4.559822 4.568876 4.300746 5.513344 5.517289 38 H 3.949192 2.842182 4.895813 4.994586 4.150748 39 H 3.343331 1.079621 6.517610 3.859906 2.142434 40 H 2.146503 3.859162 8.638090 1.078886 3.402940 41 H 3.828933 2.159408 8.837482 3.391526 1.079593 42 H 3.353578 4.695472 7.066277 4.017777 5.210563 43 H 7.544201 8.250285 2.210310 8.889867 9.512500 44 H 5.393348 4.648211 8.085635 5.858481 5.160367 45 H 9.206117 9.448422 2.733132 10.574065 10.794105 46 H 7.339162 6.553556 2.660360 8.577789 7.902007 47 H 11.206777 11.074432 4.640878 12.568394 12.452192 48 H 9.751114 8.751567 4.615184 10.961417 10.064446 21 22 23 24 25 21 C 0.000000 22 C 6.794585 0.000000 23 C 4.761429 8.801128 0.000000 24 C 7.896989 2.531792 9.738289 0.000000 25 C 2.087192 7.657336 5.202125 8.123190 0.000000 26 C 8.912047 3.017736 11.033346 1.399114 9.211179 27 C 8.142963 3.764974 9.692639 1.398731 8.033561 28 C 9.995619 4.397475 12.129860 2.417564 10.092358 29 C 9.314037 4.943838 10.918871 2.418326 9.025812 30 C 10.182055 5.202124 12.082429 2.792498 10.011537 31 C 11.437425 6.605329 13.347383 4.219174 11.124999 32 H 4.767328 4.221241 4.829636 5.677526 5.908299 33 H 3.238239 3.781105 6.088280 4.662731 3.880067 34 H 2.642303 4.406637 5.187402 5.938121 4.126742 35 H 6.316208 4.846665 5.701294 4.826437 6.494260 36 H 5.972409 5.788615 4.296457 6.344349 6.424828 37 H 6.863800 4.692706 5.909488 5.329465 7.510085 38 H 3.744395 5.590555 5.040062 5.600095 3.221370 39 H 4.667911 7.183010 3.362953 7.319140 4.212921 40 H 4.590196 8.503083 2.156423 9.959864 5.817810 41 H 5.634978 9.354038 2.137044 9.740904 5.273591 42 H 1.077114 6.822612 4.896029 8.239057 3.143602 43 H 7.510558 1.076283 9.768497 2.937854 8.441201 44 H 3.128074 8.504516 5.727130 8.733177 1.077063 45 H 8.999909 2.719124 11.276569 2.156636 9.517225 46 H 7.567290 4.027406 8.792785 2.139492 7.356020 47 H 10.826200 5.055286 13.115514 3.397026 10.980639 48 H 9.688327 5.882221 11.070245 3.398094 9.187876 26 27 28 29 30 26 C 0.000000 27 C 2.409095 0.000000 28 C 1.381126 2.782172 0.000000 29 C 2.782993 1.382010 2.421670 0.000000 30 C 2.404923 2.404244 1.399017 1.397783 0.000000 31 C 3.708784 3.708928 2.447011 2.446681 1.426677 32 H 6.798922 6.118389 8.060084 7.492802 8.367518 33 H 5.702960 5.017591 6.812995 6.248777 7.052799 34 H 6.926364 6.457370 8.164202 7.769375 8.540761 35 H 6.178779 4.575779 7.104296 5.757541 6.927794 36 H 7.654323 6.268997 8.695247 7.498582 8.630901 37 H 6.517425 5.458536 7.590760 6.699231 7.673549 38 H 6.893373 5.306188 7.759667 6.384617 7.541396 39 H 8.694884 6.927014 9.576573 7.997748 9.270379 40 H 11.122667 10.213498 12.353337 11.538135 12.548130 41 H 11.112812 9.389165 12.037409 10.459195 11.743945 42 H 9.189168 8.638966 10.351590 9.865104 10.663628 43 H 2.908084 4.307776 4.241075 5.305480 5.281290 44 H 9.823962 8.504148 10.603829 9.388771 10.407377 45 H 1.080621 3.394007 2.125333 3.863551 3.378814 46 H 3.383140 1.079584 3.861669 2.140834 3.386958 47 H 2.140117 3.862378 1.080218 3.399824 2.152151 48 H 3.863337 2.141622 3.399978 1.080356 2.150882 31 32 33 34 35 31 C 0.000000 32 H 9.764246 0.000000 33 H 8.371111 3.318627 0.000000 34 H 9.910788 2.561180 1.772613 0.000000 35 H 8.163243 3.051395 4.246435 4.686718 0.000000 36 H 9.900108 2.502385 4.719997 4.512773 1.770725 37 H 8.970862 2.478118 4.894917 4.821611 1.768287 38 H 8.714329 4.021780 2.545183 3.482325 3.454637 39 H 10.416931 4.278811 4.487999 4.651799 3.448866 40 H 13.901423 4.516183 6.118423 4.701594 6.455632 41 H 12.881963 5.766360 6.551580 6.204083 5.486739 42 H 11.964960 4.685951 3.630207 2.540511 6.708265 43 H 6.614180 5.154575 4.596361 5.166513 5.904797 44 H 11.433614 6.842564 4.767269 5.174722 7.103012 45 H 4.570258 6.834459 5.858457 6.893830 6.665217 46 H 4.584525 5.546377 4.580552 6.000814 3.685646 47 H 2.667771 8.937531 7.673754 8.976804 8.131881 48 H 2.667351 8.015419 6.768705 8.332160 5.953026 36 37 38 39 40 36 H 0.000000 37 H 1.767678 0.000000 38 H 3.935558 4.792842 0.000000 39 H 3.062275 4.609422 2.380731 0.000000 40 H 4.977127 6.181374 5.966348 4.938713 0.000000 41 H 4.436847 6.201845 4.705440 2.493247 4.286163 42 H 6.206883 6.988940 4.556944 5.337526 4.234209 43 H 6.830282 5.665705 6.565652 8.234463 9.341330 44 H 7.102167 8.264603 3.738222 4.568635 6.585418 45 H 7.989931 6.770227 7.381692 9.192347 11.158624 46 H 5.410900 4.802456 4.451661 5.925614 9.461383 47 H 9.690558 8.521903 8.767129 10.624950 13.251742 48 H 7.718422 7.075202 6.510528 7.982189 11.878146 41 42 43 44 45 41 H 0.000000 42 H 6.127812 0.000000 43 H 10.392917 7.469106 0.000000 44 H 5.467771 4.156336 9.292066 0.000000 45 H 11.550230 9.157784 2.244032 10.207100 0.000000 46 H 8.379029 8.122436 4.776645 7.799251 4.282110 47 H 13.082079 11.137354 4.688563 11.499682 2.448234 48 H 10.402864 10.324366 6.323717 9.442891 4.943874 46 47 48 46 H 0.000000 47 H 4.941885 0.000000 48 H 2.473587 4.291381 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900899 0.0620266 0.0603177 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3736327198 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3338168372 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125083.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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 213. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 1347 247. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 213. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2372 715. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55927188 A.U. after 3 cycles NFock= 3 Conv=0.49D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000670 -0.000003220 -0.000001979 2 9 0.000000401 -0.000003337 -0.000000837 3 9 0.000000060 0.000000016 -0.000000551 4 8 -0.000000245 0.000001419 0.000000644 5 7 -0.000000513 -0.000001612 0.000002948 6 7 0.000000322 0.000000116 -0.000001402 7 7 -0.000000878 -0.000000219 0.000004076 8 7 -0.000001067 -0.000002147 0.000005115 9 7 -0.000000369 0.000004803 0.000000354 10 6 -0.000000087 -0.000000285 0.000000055 11 6 0.000000411 -0.000000632 -0.000001872 12 6 -0.000000194 -0.000001791 0.000001330 13 6 -0.000000004 -0.000000239 -0.000000136 14 6 0.000000582 0.000001036 -0.000003082 15 6 0.000000437 -0.000001056 -0.000001721 16 6 0.000000307 -0.000001682 -0.000000656 17 6 -0.000000052 0.000001413 0.000000258 18 6 0.000000358 -0.000000644 -0.000001314 19 6 0.000000274 -0.000001705 -0.000000667 20 6 -0.000000090 0.000001529 -0.000000016 21 6 -0.000000518 -0.000003041 0.000003602 22 6 0.000000504 -0.000002501 -0.000001688 23 6 0.000000105 -0.000000065 -0.000000329 24 6 0.000000158 0.000000477 -0.000000994 25 6 -0.000000933 -0.000000560 0.000005083 26 6 0.000000231 -0.000000198 -0.000001038 27 6 -0.000000030 0.000002323 -0.000000572 28 6 0.000000096 0.000000896 -0.000000721 29 6 -0.000000148 0.000003444 -0.000000217 30 6 -0.000000077 0.000002737 -0.000000296 31 6 -0.000000375 0.000003846 0.000000130 32 1 0.000000650 -0.000001814 -0.000002381 33 1 -0.000000248 -0.000001640 0.000001640 34 1 0.000000057 -0.000003144 0.000000779 35 1 0.000000410 0.000002195 -0.000002585 36 1 0.000000600 0.000001334 -0.000003184 37 1 0.000000908 0.000000718 -0.000004420 38 1 -0.000000481 0.000001428 0.000001892 39 1 -0.000000292 0.000002613 0.000000467 40 1 0.000000412 -0.000002912 -0.000001017 41 1 -0.000000248 0.000002779 0.000000226 42 1 -0.000000400 -0.000004177 0.000003081 43 1 0.000000578 -0.000003412 -0.000001689 44 1 -0.000001385 0.000000473 0.000006203 45 1 0.000000397 -0.000001620 -0.000001334 46 1 -0.000000066 0.000002867 -0.000000548 47 1 0.000000119 0.000000341 -0.000000716 48 1 -0.000000346 0.000004853 0.000000080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006203 RMS 0.000001820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000116 RMS 0.000000030 Search for a local minimum. Step number 110 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 110 DE= 2.96D-11 DEPred=-2.39D-12 R=-1.24D+01 Trust test=-1.24D+01 RLast= 3.81D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00108 0.00197 0.00322 0.00388 0.00633 Eigenvalues --- 0.00877 0.00986 0.01298 0.01484 0.01605 Eigenvalues --- 0.01822 0.01877 0.01969 0.02123 0.02134 Eigenvalues --- 0.02181 0.02189 0.02203 0.02232 0.02238 Eigenvalues --- 0.02245 0.02253 0.02256 0.02286 0.02292 Eigenvalues --- 0.02308 0.02316 0.02321 0.02335 0.02514 Eigenvalues --- 0.02547 0.02654 0.03243 0.03343 0.04069 Eigenvalues --- 0.04919 0.05026 0.05253 0.05468 0.05672 Eigenvalues --- 0.05745 0.05768 0.06022 0.06547 0.06787 Eigenvalues --- 0.07670 0.08337 0.08596 0.09418 0.12536 Eigenvalues --- 0.14626 0.15318 0.15534 0.15991 0.15998 Eigenvalues --- 0.16000 0.16004 0.16007 0.16011 0.16023 Eigenvalues --- 0.16029 0.16077 0.16117 0.16567 0.17413 Eigenvalues --- 0.18139 0.20086 0.20627 0.21901 0.22215 Eigenvalues --- 0.22411 0.22858 0.23136 0.23999 0.24123 Eigenvalues --- 0.24316 0.24759 0.24801 0.24974 0.25063 Eigenvalues --- 0.25221 0.25894 0.26776 0.27218 0.27988 Eigenvalues --- 0.28710 0.29505 0.30077 0.30921 0.32413 Eigenvalues --- 0.33317 0.33882 0.34391 0.34792 0.34969 Eigenvalues --- 0.35044 0.35071 0.35388 0.35560 0.35892 Eigenvalues --- 0.35940 0.35951 0.36000 0.36027 0.36073 Eigenvalues --- 0.36153 0.36393 0.36523 0.36548 0.37028 Eigenvalues --- 0.37565 0.41808 0.42501 0.42886 0.43140 Eigenvalues --- 0.43548 0.44875 0.45620 0.46481 0.46981 Eigenvalues --- 0.47206 0.47490 0.48029 0.48290 0.48397 Eigenvalues --- 0.48785 0.49900 0.50502 0.51328 0.52910 Eigenvalues --- 0.53544 0.53929 0.56175 0.57049 0.62027 Eigenvalues --- 0.65222 0.66554 1.28793 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-1.60358594D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.07571143D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003785 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29424 0.00000 0.00000 0.00000 0.00000 3.29424 R2 3.23197 0.00000 0.00000 -0.00000 -0.00000 3.23197 R3 2.55482 -0.00000 0.00000 0.00000 0.00000 2.55482 R4 2.53272 0.00000 0.00000 0.00000 0.00000 2.53272 R5 2.65782 0.00000 0.00000 0.00000 0.00000 2.65782 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55153 -0.00000 0.00000 0.00000 0.00000 2.55153 R8 2.73095 -0.00000 0.00000 0.00000 0.00000 2.73095 R9 2.53005 -0.00000 0.00000 0.00000 0.00000 2.53005 R10 2.44772 0.00000 0.00000 -0.00000 -0.00000 2.44772 R11 2.59991 -0.00000 0.00000 0.00000 0.00000 2.59991 R12 2.49500 -0.00000 0.00000 -0.00000 -0.00000 2.49500 R13 2.49655 0.00000 0.00000 -0.00000 -0.00000 2.49655 R14 2.55513 0.00000 0.00000 0.00000 0.00000 2.55514 R15 2.19128 0.00000 0.00000 -0.00000 -0.00000 2.19128 R16 2.93565 0.00000 0.00000 0.00000 0.00000 2.93565 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88452 -0.00000 0.00000 -0.00000 -0.00000 2.88452 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83490 0.00000 0.00000 0.00000 0.00000 2.83490 R21 2.06058 -0.00000 0.00000 -0.00000 -0.00000 2.06058 R22 2.05696 -0.00000 0.00000 -0.00000 -0.00000 2.05696 R23 2.05125 -0.00000 0.00000 -0.00000 -0.00000 2.05125 R24 2.62683 -0.00000 0.00000 -0.00000 -0.00000 2.62683 R25 2.63089 -0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 -0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.05731 -0.00000 0.00000 -0.00000 -0.00000 2.05731 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 -0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62327 0.00000 0.00000 -0.00000 -0.00000 2.62327 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58624 -0.00000 0.00000 -0.00000 -0.00000 2.58624 R33 2.77128 -0.00000 0.00000 -0.00000 -0.00000 2.77128 R34 2.61400 -0.00000 0.00000 -0.00000 -0.00000 2.61400 R35 2.03880 0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 -0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64394 -0.00000 0.00000 0.00000 0.00000 2.64394 R41 2.64322 -0.00000 0.00000 -0.00000 -0.00000 2.64322 R42 2.03536 0.00000 0.00000 0.00000 0.00000 2.03536 R43 2.60995 0.00000 0.00000 -0.00000 -0.00000 2.60995 R44 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R45 2.61162 -0.00000 0.00000 0.00000 0.00000 2.61162 R46 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R47 2.64376 -0.00000 0.00000 -0.00000 -0.00000 2.64376 R48 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64143 -0.00000 0.00000 -0.00000 -0.00000 2.64143 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69603 -0.00000 0.00000 -0.00000 -0.00000 2.69603 A1 1.56030 -0.00000 0.00000 -0.00000 -0.00000 1.56030 A2 1.86446 0.00000 0.00000 0.00000 0.00000 1.86446 A3 2.09305 -0.00000 0.00000 -0.00000 -0.00000 2.09305 A4 1.91283 0.00000 0.00000 -0.00000 -0.00000 1.91283 A5 2.26839 -0.00000 0.00000 -0.00000 -0.00000 2.26839 A6 1.95332 0.00000 0.00000 0.00000 0.00000 1.95332 A7 1.79044 0.00000 0.00000 0.00000 0.00000 1.79044 A8 1.79170 -0.00000 0.00000 0.00000 0.00000 1.79170 A9 1.87202 0.00000 0.00000 -0.00000 -0.00000 1.87202 A10 1.89700 -0.00000 0.00000 -0.00000 -0.00000 1.89700 A11 1.92941 0.00000 0.00000 0.00000 0.00000 1.92941 A12 1.92145 0.00000 0.00000 0.00000 0.00000 1.92145 A13 1.91215 -0.00000 0.00000 0.00000 0.00000 1.91215 A14 1.93090 -0.00000 0.00000 -0.00000 -0.00000 1.93090 A15 1.93901 0.00000 0.00000 -0.00000 -0.00000 1.93901 A16 1.94823 0.00000 0.00000 -0.00000 -0.00000 1.94823 A17 1.85396 -0.00000 0.00000 0.00000 0.00000 1.85396 A18 1.92368 -0.00000 0.00000 0.00000 0.00000 1.92368 A19 1.91271 0.00000 0.00000 -0.00000 -0.00000 1.91271 A20 1.88398 0.00000 0.00000 0.00000 0.00000 1.88398 A21 1.92838 -0.00000 0.00000 -0.00000 -0.00000 1.92838 A22 1.90165 0.00000 0.00000 -0.00000 -0.00000 1.90165 A23 1.88102 0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89118 0.00000 0.00000 0.00000 0.00000 1.89118 A25 1.95426 -0.00000 0.00000 0.00000 0.00000 1.95426 A26 1.90677 -0.00000 0.00000 0.00000 0.00000 1.90677 A27 2.13823 -0.00000 0.00000 -0.00000 -0.00000 2.13823 A28 2.11114 0.00000 0.00000 0.00000 0.00000 2.11114 A29 2.03381 0.00000 0.00000 0.00000 0.00000 2.03381 A30 1.91715 0.00000 0.00000 0.00000 0.00000 1.91715 A31 1.93000 0.00000 0.00000 0.00000 0.00000 1.93000 A32 1.92166 0.00000 0.00000 0.00000 0.00000 1.92166 A33 1.90157 -0.00000 0.00000 0.00000 0.00000 1.90157 A34 1.89802 -0.00000 0.00000 -0.00000 -0.00000 1.89802 A35 1.89490 -0.00000 0.00000 -0.00000 -0.00000 1.89490 A36 1.98687 -0.00000 0.00000 -0.00000 -0.00000 1.98687 A37 2.11705 0.00000 0.00000 0.00000 0.00000 2.11705 A38 2.17925 -0.00000 0.00000 -0.00000 -0.00000 2.17925 A39 2.07531 -0.00000 0.00000 0.00000 0.00000 2.07531 A40 2.04814 -0.00000 0.00000 -0.00000 -0.00000 2.04814 A41 2.15970 0.00000 0.00000 0.00000 0.00000 2.15970 A42 2.12927 -0.00000 0.00000 -0.00000 -0.00000 2.12927 A43 2.06000 0.00000 0.00000 0.00000 0.00000 2.06000 A44 2.09390 -0.00000 0.00000 0.00000 0.00000 2.09390 A45 2.00005 -0.00000 0.00000 -0.00000 -0.00000 2.00005 A46 2.07569 -0.00000 0.00000 0.00000 0.00000 2.07569 A47 2.20744 0.00000 0.00000 0.00000 0.00000 2.20744 A48 2.04397 -0.00000 0.00000 -0.00000 -0.00000 2.04397 A49 2.11345 0.00000 0.00000 -0.00000 -0.00000 2.11345 A50 2.12576 0.00000 0.00000 0.00000 0.00000 2.12576 A51 2.06680 -0.00000 0.00000 0.00000 0.00000 2.06680 A52 2.12230 0.00000 0.00000 0.00000 0.00000 2.12230 A53 2.09408 0.00000 0.00000 -0.00000 -0.00000 2.09408 A54 1.92593 -0.00000 0.00000 0.00000 0.00000 1.92593 A55 2.14137 0.00000 0.00000 0.00000 0.00000 2.14137 A56 2.21587 -0.00000 0.00000 -0.00000 -0.00000 2.21587 A57 1.92422 0.00000 0.00000 0.00000 0.00000 1.92422 A58 2.10744 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.09302 A78 2.08988 0.00000 0.00000 0.00000 0.00000 2.08988 A79 2.10073 -0.00000 0.00000 -0.00000 -0.00000 2.10073 A80 2.09257 0.00000 0.00000 0.00000 0.00000 2.09257 A81 2.09378 -0.00000 0.00000 -0.00000 -0.00000 2.09378 A82 2.09418 0.00000 0.00000 0.00000 0.00000 2.09418 A83 2.09522 -0.00000 0.00000 0.00000 0.00000 2.09522 A84 3.14185 0.00000 0.00000 -0.00000 -0.00000 3.14185 A85 3.14202 0.00000 0.00000 -0.00000 -0.00000 3.14202 D1 0.00567 -0.00000 0.00000 -0.00000 -0.00000 0.00567 D2 -3.13056 -0.00000 0.00000 -0.00000 -0.00000 -3.13056 D3 -0.00498 -0.00000 0.00000 0.00000 0.00000 -0.00498 D4 3.13799 0.00000 0.00000 0.00000 0.00000 3.13799 D5 -2.88983 -0.00000 0.00000 0.00001 0.00001 -2.88982 D6 -0.81287 0.00000 0.00000 0.00001 0.00001 -0.81286 D7 1.30954 0.00000 0.00000 0.00001 0.00001 1.30955 D8 3.02678 -0.00000 0.00000 -0.00001 -0.00001 3.02677 D9 0.01445 0.00000 0.00000 0.00000 0.00000 0.01445 D10 -1.01135 -0.00000 0.00000 -0.00001 -0.00001 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3.13898 -0.00000 0.00000 0.00000 0.00000 3.13898 D120 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D121 0.00059 -0.00000 0.00000 -0.00000 -0.00000 0.00059 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000164 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.114270D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746897 -1.564084 2.599605 2 9 0 -3.557595 -0.955850 1.729723 3 9 0 -6.923184 -0.957247 -1.513012 4 8 0 -0.782841 0.323515 -1.210030 5 7 0 -2.190931 1.985915 0.815914 6 7 0 1.565319 -1.041168 0.233475 7 7 0 -1.983132 2.729364 -0.291864 8 7 0 -3.806879 3.454452 0.811464 9 7 0 8.667562 0.760140 -1.745565 10 6 0 -1.504059 -0.181373 -0.113192 11 6 0 -0.862947 -1.542752 0.272720 12 6 0 -1.381240 0.814035 1.059983 13 6 0 -2.968623 -0.393983 -0.487099 14 6 0 -0.774563 -2.470470 -0.935689 15 6 0 0.493562 -1.360703 0.886908 16 6 0 -3.929622 -0.773419 0.442831 17 6 0 -3.407209 -0.212871 -1.795946 18 6 0 2.658505 -0.932413 1.061716 19 6 0 -5.260528 -0.969424 0.133577 20 6 0 -4.733918 -0.399024 -2.159559 21 6 0 -3.286764 2.421411 1.449947 22 6 0 2.399195 -1.179516 2.382591 23 6 0 -5.637080 -0.774514 -1.183108 24 6 0 3.955967 -0.572925 0.480361 25 6 0 -2.977256 3.597042 -0.246657 26 6 0 5.120942 -0.527744 1.253868 27 6 0 4.037560 -0.266613 -0.881977 28 6 0 6.333098 -0.184561 0.687817 29 6 0 5.245010 0.077187 -1.459748 30 6 0 6.401484 0.120384 -0.675847 31 6 0 7.651576 0.473490 -1.265756 32 1 0 -1.516156 -1.984538 1.025805 33 1 0 -0.338973 1.115965 1.145687 34 1 0 -1.705572 0.376902 1.999123 35 1 0 -0.101738 -2.047433 -1.677245 36 1 0 -1.756305 -2.606950 -1.386010 37 1 0 -0.393759 -3.444105 -0.632799 38 1 0 -1.027185 1.259547 -1.300467 39 1 0 -2.679508 0.075337 -2.539565 40 1 0 -5.971720 -1.259441 0.891265 41 1 0 -5.066846 -0.257652 -3.176758 42 1 0 -3.654146 1.967672 2.355113 43 1 0 3.073916 -1.158303 3.220854 44 1 0 -3.099311 4.356426 -1.000649 45 1 0 5.085763 -0.766856 2.307115 46 1 0 3.138031 -0.301602 -1.477901 47 1 0 7.227697 -0.153315 1.292455 48 1 0 5.299106 0.312883 -2.512692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433430 0.000000 3 F 8.724220 4.673598 0.000000 4 O 4.518456 4.240069 6.279806 0.000000 5 N 4.941141 3.369985 6.039893 2.975019 0.000000 6 N 2.557699 5.337629 8.666714 3.075698 4.859205 7 N 5.852123 4.488492 6.283822 2.841099 1.350211 8 N 7.008568 4.511774 5.880275 4.799376 2.183554 9 N 9.328421 12.824848 15.686773 9.475629 11.223661 10 C 3.786550 2.865861 5.650521 1.406457 2.456047 11 C 2.829567 3.119045 6.344929 2.384935 3.809211 12 C 3.543282 2.884019 6.361673 2.398260 1.445155 13 C 4.970107 2.361543 4.124113 2.411448 2.822510 14 C 3.954072 4.140503 6.358355 2.807434 4.993353 15 C 1.743236 4.157658 7.805800 2.977069 4.290850 16 C 5.210245 1.351953 3.580576 3.719872 3.282706 17 C 6.197035 3.606242 3.605027 2.741955 3.624335 18 C 2.533447 6.251935 9.921623 4.310574 5.665164 19 C 6.521049 2.334063 2.340048 4.850429 4.315326 20 C 7.351622 4.101257 2.350004 4.127310 4.583466 21 C 5.785871 3.399635 5.780831 4.212633 1.338844 22 C 1.710285 5.996633 10.106031 5.029053 5.791690 23 C 7.462406 3.583535 1.340257 4.976951 4.846855 24 C 3.971363 7.626347 11.066940 5.110511 6.666679 25 C 6.971925 4.997169 6.157560 4.057034 2.084010 26 C 4.692257 8.702111 12.365317 6.453688 7.744273 27 C 4.963195 8.061167 11.000595 4.867457 6.837457 28 C 6.063304 9.975283 13.459929 7.382177 8.796956 29 C 6.277351 9.419435 12.212200 6.038048 8.007191 30 C 6.748360 10.301860 13.394361 7.207020 8.918248 31 C 8.171127 11.690228 14.646903 8.435934 10.173285 32 H 2.788375 2.391898 6.061095 3.296030 4.032849 33 H 3.236611 3.872085 7.397210 2.524756 2.072513 34 H 3.184746 2.297563 6.429504 3.339602 2.055353 35 H 4.386941 4.974127 6.909964 2.510694 5.181550 36 H 4.820655 3.959618 5.425338 3.092932 5.111925 37 H 3.909477 4.667203 7.042203 3.831389 5.900315 38 H 5.131356 4.526921 6.302551 0.971617 2.522099 39 H 6.390542 4.478974 4.486515 2.329508 3.892076 40 H 6.939096 2.573553 2.603297 5.817702 4.983210 41 H 8.298961 5.180626 2.589106 4.749577 5.407949 42 H 5.648208 2.991223 5.848431 4.863937 2.123785 43 H 2.442463 6.800103 11.063088 6.058308 6.586992 44 H 7.925124 5.990429 6.566555 4.655561 3.121600 45 H 4.421185 8.664684 12.603350 6.928183 7.921597 46 H 4.892590 7.453074 10.082616 3.979417 6.236358 47 H 6.760153 10.823945 14.448680 8.405861 9.670261 48 H 7.097970 9.901966 12.328704 6.219897 8.365363 6 7 8 9 10 6 N 0.000000 7 N 5.204267 0.000000 8 N 7.028881 2.251474 0.000000 9 N 7.589675 10.928329 13.015735 0.000000 10 C 3.206323 2.955305 4.401953 10.344707 0.000000 11 C 2.479839 4.452477 5.824862 10.010364 1.553481 12 C 3.578700 2.420383 3.594063 10.433236 1.543457 13 C 4.636238 3.280946 4.147214 11.760805 1.526420 14 C 2.980754 5.377121 6.881292 10.012315 2.539416 15 C 1.295276 4.924649 6.456407 8.845460 2.526165 16 C 5.505442 4.074076 4.245686 12.877497 2.557936 17 C 5.434212 3.598195 4.517475 12.114016 2.540597 18 C 1.375815 6.065113 7.817186 6.845021 4.389922 19 C 6.826955 4.960177 4.705667 14.160306 3.846164 20 C 6.768999 4.565296 4.953348 13.457887 3.829750 21 C 6.083746 2.197316 1.321118 12.485072 3.520785 22 C 2.309369 6.452661 7.903002 7.752184 4.739262 23 C 7.345227 5.140313 5.021166 14.397719 4.310267 24 C 2.448552 6.839178 8.751638 5.378748 5.506134 25 C 6.509877 1.320299 1.352119 12.078762 4.057652 26 C 3.734604 7.966550 9.785683 4.820140 6.773438 27 C 2.820665 6.750767 8.845863 4.820469 5.595342 28 C 4.865380 8.866252 10.773895 3.501932 7.877986 29 C 4.202125 7.787428 9.924768 3.501710 6.886945 30 C 5.056141 8.789540 10.841530 2.586251 7.931283 31 C 6.448598 9.943090 12.020697 1.159574 9.251103 32 H 3.318617 4.916828 5.905588 10.905129 2.132807 33 H 3.018556 2.715303 4.196021 9.465919 2.150648 34 H 3.978336 3.295412 3.911181 11.035011 2.194117 35 H 2.728094 5.317585 7.084664 9.208026 2.809795 36 H 4.013426 5.452051 6.765673 10.960090 2.750839 37 H 3.219088 6.383892 7.831052 10.050944 3.485424 38 H 3.790428 2.022741 4.123658 9.717800 1.926988 39 H 5.191810 3.546965 4.890683 11.395411 2.708296 40 H 7.568836 5.763610 5.187841 15.011334 4.704376 41 H 7.498613 5.172444 5.592240 13.846233 4.699437 42 H 6.387274 3.221638 2.148650 13.042169 3.915839 43 H 3.348734 7.281957 8.627167 7.722345 5.747009 44 H 7.239879 2.096559 2.144287 12.326697 4.891220 45 H 4.094967 8.303465 9.956681 5.620072 7.044603 46 H 2.439096 6.067929 8.220761 5.636900 4.840030 47 H 5.828572 9.780556 11.619345 3.483845 8.844218 48 H 4.828670 7.987644 10.190114 3.483535 7.230833 11 12 13 14 15 11 C 0.000000 12 C 2.538278 0.000000 13 C 2.516121 2.524392 0.000000 14 C 1.526016 3.890853 3.054003 0.000000 15 C 1.500162 2.876512 3.848268 2.482254 0.000000 16 C 3.166276 3.065149 1.390058 3.838580 4.484046 17 C 3.538535 3.649030 1.392207 3.573181 4.871472 18 C 3.660008 4.401093 5.861170 4.259249 2.213814 19 C 4.436979 4.368963 2.443194 4.849779 5.816370 20 C 4.712591 4.803896 2.431752 4.633059 6.126364 21 C 4.793260 2.523243 3.432172 5.994407 5.377013 22 C 3.901931 4.473837 6.137235 4.769726 2.429266 23 C 5.049948 5.066273 2.783863 5.155731 6.497181 24 C 4.919920 5.544853 6.994137 5.289971 3.574091 25 C 5.581893 3.464059 3.998270 6.491635 6.157173 26 C 6.148156 6.642012 8.275864 6.582198 4.716050 27 C 5.193922 5.856826 7.018459 5.293052 4.109247 28 C 7.334852 7.787599 9.377969 7.640680 5.960128 29 C 6.552312 7.127354 8.284433 6.557473 5.490955 30 C 7.512507 8.004064 9.386113 7.633852 6.288034 31 C 8.884213 9.333638 10.683981 8.931723 7.696453 32 H 1.090410 2.802031 2.632187 2.152568 2.108892 33 H 2.846997 1.088497 3.443979 4.169458 2.625636 34 H 2.715797 1.085476 2.893244 4.193737 3.015375 35 H 2.153254 4.161435 3.517012 1.086995 2.720452 36 H 2.163790 4.222167 2.678616 1.088683 3.432373 37 H 2.157602 4.687471 3.994296 1.088449 2.727162 38 H 3.217883 2.428078 2.676735 3.756315 3.736709 39 H 3.718474 3.897169 2.125198 3.561231 4.885827 40 H 5.153874 5.039869 3.415772 5.640460 6.466076 41 H 5.587768 5.716834 3.414000 5.323781 6.974829 42 H 4.944717 2.859080 3.758393 6.230448 5.516990 43 H 4.933375 5.329906 7.130595 5.814588 3.485183 44 H 6.436078 4.443705 4.779875 7.212155 7.011218 45 H 6.334661 6.773232 8.533452 6.910970 4.843341 46 H 4.540149 5.301822 6.187201 4.506260 3.702328 47 H 8.272177 8.666233 10.353245 8.623804 6.853527 48 H 7.012332 7.592245 8.541548 6.864652 6.119757 16 17 18 19 20 16 C 0.000000 17 C 2.366274 0.000000 18 C 6.619042 6.743654 0.000000 19 C 1.380351 2.780328 7.973325 0.000000 20 C 2.749455 1.388173 8.081401 2.420981 0.000000 21 C 3.410937 4.182078 6.837038 4.138398 4.803920 22 C 6.631855 7.218649 1.368580 7.985835 8.492443 23 C 2.357773 2.379777 8.595401 1.383271 1.382083 24 C 7.888227 7.715412 1.466497 9.231536 9.083696 25 C 4.525851 4.135286 7.347762 5.119621 4.765879 26 C 9.090151 9.062554 2.502853 10.451080 10.430068 27 C 8.092464 7.500855 2.474474 9.379752 8.865020 28 C 10.282519 10.052038 3.768516 11.633373 11.429453 29 C 9.408359 8.663606 3.750610 10.677098 10.014765 30 C 10.429865 9.878064 4.258802 11.740757 11.245816 31 C 11.772774 11.092742 5.685459 13.067616 12.448319 32 H 2.762515 3.831079 4.305351 3.980811 4.797332 33 H 4.117831 4.453435 3.631499 5.440121 5.703980 34 H 2.948166 4.200708 4.651689 4.234450 5.202651 35 H 4.557470 3.782307 4.045259 5.572638 4.940341 36 H 3.380800 2.936860 5.318457 4.155746 3.786753 37 H 4.559811 4.568880 4.300732 5.513331 5.517291 38 H 3.949200 2.842187 4.895805 4.994596 4.150755 39 H 3.343331 1.079621 6.517605 3.859906 2.142434 40 H 2.146503 3.859162 8.638101 1.078886 3.402940 41 H 3.828933 2.159408 8.837478 3.391526 1.079593 42 H 3.353548 4.695427 7.066324 4.017738 5.210511 43 H 7.544210 8.250280 2.210310 8.889878 9.512499 44 H 5.393363 4.648202 8.085643 5.858499 5.160361 45 H 9.206127 9.448417 2.733132 10.574074 10.794101 46 H 7.339179 6.553564 2.660361 8.577800 7.902008 47 H 11.206790 11.074430 4.640877 12.568405 12.452189 48 H 9.751133 8.751575 4.615184 10.961429 10.064447 21 22 23 24 25 21 C 0.000000 22 C 6.794602 0.000000 23 C 4.761397 8.801133 0.000000 24 C 7.897044 2.531792 9.738292 0.000000 25 C 2.087192 7.657327 5.202125 8.123223 0.000000 26 C 8.912097 3.017736 11.033349 1.399114 9.211202 27 C 8.143038 3.764975 9.692643 1.398731 8.033624 28 C 9.995683 4.397475 12.129863 2.417564 10.092395 29 C 9.314123 4.943838 10.918874 2.418326 9.025886 30 C 10.182135 5.202125 12.082433 2.792498 10.011599 31 C 11.437514 6.605329 13.347387 4.219174 11.125071 32 H 4.767320 4.221243 4.829646 5.677525 5.908300 33 H 3.238245 3.781101 6.088278 4.662781 3.880064 34 H 2.642306 4.406653 5.187399 5.938168 4.126743 35 H 6.316192 4.846670 5.701273 4.826428 6.494249 36 H 5.972385 5.788617 4.296442 6.344340 6.424824 37 H 6.863788 4.692711 5.909482 5.329439 7.510081 38 H 3.744383 5.590529 5.040070 5.600099 3.221362 39 H 4.667873 7.183000 3.362953 7.319135 4.212895 40 H 4.590184 8.503096 2.156424 9.959876 5.817827 41 H 5.634934 9.354035 2.137044 9.740898 5.273571 42 H 1.077114 6.822644 4.895980 8.239123 3.143603 43 H 7.510574 1.076283 9.768502 2.937854 8.441186 44 H 3.128074 8.504500 5.727138 8.733203 1.077064 45 H 8.999944 2.719124 11.276573 2.156636 9.517228 46 H 7.567370 4.027407 8.792789 2.139492 7.356094 47 H 10.826260 5.055286 13.115517 3.397025 10.980669 48 H 9.688424 5.882222 11.070248 3.398094 9.187969 26 27 28 29 30 26 C 0.000000 27 C 2.409095 0.000000 28 C 1.381126 2.782171 0.000000 29 C 2.782992 1.382010 2.421669 0.000000 30 C 2.404924 2.404244 1.399017 1.397783 0.000000 31 C 3.708784 3.708928 2.447011 2.446681 1.426677 32 H 6.798921 6.118387 8.060083 7.492800 8.367516 33 H 5.702996 5.017668 6.813042 6.248858 7.052867 34 H 6.926405 6.457431 8.164250 7.769441 8.540821 35 H 6.178775 4.575758 7.104289 5.757519 6.927779 36 H 7.654317 6.268979 8.695238 7.498562 8.630886 37 H 6.517408 5.458493 7.590736 6.699184 7.673511 38 H 6.893367 5.306218 7.759671 6.384652 7.541417 39 H 8.694876 6.927015 9.576566 7.997750 9.270377 40 H 11.122680 10.213510 12.353352 11.538149 12.548145 41 H 11.112805 9.389160 12.037401 10.459189 11.743937 42 H 9.189233 8.639047 10.351667 9.865195 10.663718 43 H 2.908085 4.307777 4.241075 5.305480 5.281291 44 H 9.823977 8.504205 10.603858 9.388842 10.407432 45 H 1.080621 3.394007 2.125333 3.863551 3.378814 46 H 3.383140 1.079584 3.861668 2.140834 3.386958 47 H 2.140117 3.862378 1.080218 3.399823 2.152151 48 H 3.863336 2.141622 3.399977 1.080356 2.150881 31 32 33 34 35 31 C 0.000000 32 H 9.764244 0.000000 33 H 8.371183 3.318621 0.000000 34 H 9.910852 2.561177 1.772614 0.000000 35 H 8.163226 3.051395 4.246446 4.686722 0.000000 36 H 9.900091 2.502383 4.720001 4.512768 1.770725 37 H 8.970820 2.478119 4.894921 4.821614 1.768287 38 H 8.714355 4.021781 2.545176 3.482322 3.454638 39 H 10.416930 4.278824 4.487994 4.651794 3.448861 40 H 13.901438 4.516184 6.118424 4.701594 6.455607 41 H 12.881955 5.766375 6.551575 6.204077 5.486725 42 H 11.965058 4.685939 3.630218 2.540515 6.708247 43 H 6.614181 5.154577 4.596350 5.166526 5.904804 44 H 11.433680 6.842567 4.767265 5.174723 7.103002 45 H 4.570258 6.834459 5.858472 6.893858 6.665221 46 H 4.584524 5.546375 4.580641 6.000880 3.685616 47 H 2.667771 8.937529 7.673794 8.976848 8.131876 48 H 2.667351 8.015416 6.768797 8.332232 5.952997 36 37 38 39 40 36 H 0.000000 37 H 1.767678 0.000000 38 H 3.935573 4.792844 0.000000 39 H 3.062296 4.609434 2.380733 0.000000 40 H 4.977096 6.181357 5.966357 4.938713 0.000000 41 H 4.436854 6.201851 4.705446 2.493247 4.286163 42 H 6.206848 6.988925 4.556932 5.337483 4.234178 43 H 6.830286 5.665713 6.565621 8.234452 9.341346 44 H 7.102167 8.264600 3.738216 4.568613 6.585442 45 H 7.989932 6.770223 7.381673 9.192336 11.158638 46 H 5.410878 4.802402 4.451707 5.925621 9.461394 47 H 9.690551 8.521883 8.767126 10.624941 13.251757 48 H 7.718397 7.075145 6.510577 7.982195 11.878158 41 42 43 44 45 41 H 0.000000 42 H 6.127756 0.000000 43 H 10.392913 7.469140 0.000000 44 H 5.467757 4.156336 9.292043 0.000000 45 H 11.550222 9.157836 2.244031 10.207094 0.000000 46 H 8.379025 8.122516 4.776646 7.799323 4.282110 47 H 13.082069 11.137429 4.688562 11.499703 2.448234 48 H 10.402858 10.324464 6.323718 9.442982 4.943874 46 47 48 46 H 0.000000 47 H 4.941885 0.000000 48 H 2.473586 4.291380 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900909 0.0620262 0.0603177 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3729799758 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3331640731 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125083.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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2735. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 3305 2785. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2938. Iteration 1 A^-1*A deviation from orthogonality is 2.76D-15 for 1612 988. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55927188 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 0.000000638 -0.000003378 -0.000002119 2 9 0.000000390 -0.000003299 -0.000000854 3 9 0.000000218 0.000000032 -0.000000462 4 8 -0.000000133 0.000001274 0.000000638 5 7 -0.000000548 -0.000001920 0.000002736 6 7 0.000000373 0.000000179 -0.000001483 7 7 -0.000000739 -0.000000204 0.000003925 8 7 -0.000000913 -0.000002128 0.000004935 9 7 -0.000000348 0.000004820 0.000000338 10 6 0.000000215 -0.000000278 -0.000000073 11 6 0.000000373 -0.000000499 -0.000001811 12 6 -0.000000161 -0.000001707 0.000001376 13 6 0.000000040 -0.000000176 -0.000000109 14 6 0.000000632 0.000000902 -0.000003120 15 6 0.000000391 -0.000001023 -0.000001623 16 6 0.000000085 -0.000001821 -0.000000384 17 6 -0.000000204 0.000001384 0.000000040 18 6 0.000000189 -0.000000728 -0.000001412 19 6 0.000000397 -0.000001661 -0.000000621 20 6 -0.000000130 0.000001486 0.000000061 21 6 -0.000000522 -0.000002637 0.000003889 22 6 0.000000584 -0.000002434 -0.000001574 23 6 -0.000000036 -0.000000011 -0.000000605 24 6 0.000000258 0.000000526 -0.000000946 25 6 -0.000001303 -0.000000523 0.000005369 26 6 0.000000254 -0.000000251 -0.000000966 27 6 -0.000000029 0.000002346 -0.000000644 28 6 0.000000116 0.000000878 -0.000000589 29 6 -0.000000252 0.000003440 -0.000000286 30 6 -0.000000099 0.000002734 -0.000000288 31 6 -0.000000353 0.000003860 0.000000134 32 1 0.000000591 -0.000001759 -0.000002377 33 1 -0.000000266 -0.000001620 0.000001696 34 1 0.000000017 -0.000003200 0.000000782 35 1 0.000000430 0.000002216 -0.000002615 36 1 0.000000622 0.000001346 -0.000003162 37 1 0.000000899 0.000000743 -0.000004414 38 1 -0.000000583 0.000001408 0.000001914 39 1 -0.000000272 0.000002602 0.000000483 40 1 0.000000378 -0.000002897 -0.000001021 41 1 -0.000000218 0.000002761 0.000000244 42 1 -0.000000362 -0.000004216 0.000003061 43 1 0.000000610 -0.000003408 -0.000001696 44 1 -0.000001327 0.000000383 0.000006205 45 1 0.000000399 -0.000001615 -0.000001382 46 1 -0.000000089 0.000002858 -0.000000549 47 1 0.000000135 0.000000340 -0.000000719 48 1 -0.000000348 0.000004875 0.000000077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006205 RMS 0.000001821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000224 RMS 0.000000052 Search for a local minimum. Step number 111 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 111 DE= 1.41D-11 DEPred=-1.11D-11 R=-1.27D+00 Trust test=-1.27D+00 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00109 0.00267 0.00323 0.00382 0.00639 Eigenvalues --- 0.00863 0.00982 0.01259 0.01484 0.01606 Eigenvalues --- 0.01812 0.01877 0.01972 0.02123 0.02134 Eigenvalues --- 0.02181 0.02185 0.02200 0.02232 0.02238 Eigenvalues --- 0.02244 0.02253 0.02256 0.02286 0.02293 Eigenvalues --- 0.02308 0.02316 0.02321 0.02335 0.02510 Eigenvalues --- 0.02545 0.02668 0.03239 0.03342 0.04049 Eigenvalues --- 0.04900 0.05021 0.05252 0.05470 0.05670 Eigenvalues --- 0.05745 0.05768 0.06022 0.06549 0.06755 Eigenvalues --- 0.07641 0.08337 0.08588 0.09418 0.12510 Eigenvalues --- 0.14447 0.15332 0.15524 0.15987 0.15991 Eigenvalues --- 0.16000 0.16003 0.16006 0.16009 0.16018 Eigenvalues --- 0.16026 0.16073 0.16114 0.16551 0.17410 Eigenvalues --- 0.18145 0.20050 0.20619 0.21906 0.22174 Eigenvalues --- 0.22352 0.22847 0.23087 0.23962 0.24055 Eigenvalues --- 0.24276 0.24741 0.24809 0.24975 0.25062 Eigenvalues --- 0.25241 0.25885 0.26653 0.27158 0.27918 Eigenvalues --- 0.28690 0.29486 0.30052 0.30904 0.32379 Eigenvalues --- 0.33304 0.33899 0.34299 0.34805 0.34966 Eigenvalues --- 0.35037 0.35065 0.35377 0.35547 0.35861 Eigenvalues --- 0.35939 0.35951 0.36002 0.36027 0.36068 Eigenvalues --- 0.36147 0.36385 0.36522 0.36538 0.37024 Eigenvalues --- 0.37626 0.41757 0.42467 0.42853 0.43148 Eigenvalues --- 0.43548 0.44803 0.45598 0.46484 0.46918 Eigenvalues --- 0.47127 0.47513 0.47921 0.48265 0.48400 Eigenvalues --- 0.48757 0.49734 0.50476 0.51385 0.52943 Eigenvalues --- 0.53546 0.53920 0.56046 0.57052 0.61961 Eigenvalues --- 0.65189 0.66421 1.28749 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-5.53754489D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.09223910D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005382 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29424 -0.00000 0.00000 -0.00000 -0.00000 3.29424 R2 3.23197 -0.00000 0.00000 0.00000 0.00000 3.23197 R3 2.55482 -0.00000 0.00000 -0.00000 -0.00000 2.55482 R4 2.53272 -0.00000 0.00000 -0.00000 -0.00000 2.53272 R5 2.65782 -0.00000 0.00000 -0.00000 -0.00000 2.65782 R6 1.83609 -0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55153 -0.00000 0.00000 -0.00000 -0.00000 2.55153 R8 2.73095 -0.00000 0.00000 -0.00000 -0.00000 2.73095 R9 2.53005 0.00000 0.00000 -0.00000 -0.00000 2.53005 R10 2.44772 0.00000 0.00000 0.00000 0.00000 2.44772 R11 2.59991 0.00000 0.00000 -0.00000 -0.00000 2.59991 R12 2.49500 0.00000 0.00000 0.00000 0.00000 2.49500 R13 2.49655 0.00000 0.00000 0.00000 0.00000 2.49655 R14 2.55514 -0.00000 0.00000 -0.00000 -0.00000 2.55513 R15 2.19128 0.00000 0.00000 0.00000 0.00000 2.19128 R16 2.93565 -0.00000 0.00000 -0.00000 -0.00000 2.93565 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88452 0.00000 0.00000 0.00000 0.00000 2.88452 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83490 -0.00000 0.00000 -0.00000 -0.00000 2.83490 R21 2.06058 0.00000 0.00000 0.00000 0.00000 2.06058 R22 2.05696 -0.00000 0.00000 0.00000 0.00000 2.05696 R23 2.05125 0.00000 0.00000 0.00000 0.00000 2.05125 R24 2.62683 0.00000 0.00000 0.00000 0.00000 2.62683 R25 2.63089 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05731 -0.00000 0.00000 0.00000 0.00000 2.05731 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 0.00000 -0.00000 -0.00000 2.60848 R30 2.62327 -0.00000 0.00000 -0.00000 -0.00000 2.62327 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58624 0.00000 0.00000 -0.00000 -0.00000 2.58624 R33 2.77128 0.00000 0.00000 -0.00000 -0.00000 2.77128 R34 2.61400 0.00000 0.00000 0.00000 0.00000 2.61400 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 -0.00000 0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64394 0.00000 0.00000 -0.00000 -0.00000 2.64394 R41 2.64322 0.00000 0.00000 -0.00000 -0.00000 2.64322 R42 2.03536 -0.00000 0.00000 -0.00000 -0.00000 2.03536 R43 2.60995 -0.00000 0.00000 0.00000 0.00000 2.60995 R44 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R45 2.61162 -0.00000 0.00000 -0.00000 -0.00000 2.61162 R46 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R47 2.64376 0.00000 0.00000 0.00000 0.00000 2.64376 R48 2.04132 0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64143 0.00000 0.00000 0.00000 0.00000 2.64143 R50 2.04158 0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69603 -0.00000 0.00000 0.00000 0.00000 2.69603 A1 1.56030 0.00000 0.00000 0.00000 0.00000 1.56030 A2 1.86446 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000310 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-3.095005D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746893 -1.564148 2.599597 2 9 0 -3.557587 -0.955800 1.729738 3 9 0 -6.923199 -0.957229 -1.512973 4 8 0 -0.782840 0.323472 -1.210062 5 7 0 -2.190894 1.985915 0.815877 6 7 0 1.565308 -1.041176 0.233478 7 7 0 -1.983115 2.729341 -0.291921 8 7 0 -3.806810 3.454488 0.811452 9 7 0 8.667530 0.760238 -1.745533 10 6 0 -1.504055 -0.181392 -0.113210 11 6 0 -0.862956 -1.542772 0.272717 12 6 0 -1.381212 0.814030 1.059951 13 6 0 -2.968624 -0.393991 -0.487101 14 6 0 -0.774577 -2.470505 -0.935682 15 6 0 0.493553 -1.360730 0.886906 16 6 0 -3.929621 -0.773393 0.442845 17 6 0 -3.407217 -0.212907 -1.795950 18 6 0 2.658495 -0.932436 1.061719 19 6 0 -5.260532 -0.969387 0.133604 20 6 0 -4.733931 -0.399052 -2.159550 21 6 0 -3.286696 2.421449 1.449939 22 6 0 2.399188 -1.179569 2.382589 23 6 0 -5.637091 -0.774505 -1.183082 24 6 0 3.955954 -0.572925 0.480370 25 6 0 -2.977218 3.597040 -0.246699 26 6 0 5.120938 -0.527798 1.253867 27 6 0 4.037532 -0.266536 -0.881951 28 6 0 6.333089 -0.184590 0.687821 29 6 0 5.244977 0.077290 -1.459716 30 6 0 6.401461 0.120434 -0.675826 31 6 0 7.651548 0.473567 -1.265728 32 1 0 -1.516170 -1.984543 1.025805 33 1 0 -0.338941 1.115950 1.145639 34 1 0 -1.705538 0.376913 1.999100 35 1 0 -0.101743 -2.047483 -1.677239 36 1 0 -1.756318 -2.606978 -1.386006 37 1 0 -0.393787 -3.444141 -0.632778 38 1 0 -1.027185 1.259503 -1.300516 39 1 0 -2.679518 0.075274 -2.539581 40 1 0 -5.971723 -1.259377 0.891305 41 1 0 -5.066864 -0.257701 -3.176750 42 1 0 -3.654058 1.967733 2.355124 43 1 0 3.073911 -1.158370 3.220852 44 1 0 -3.099282 4.356412 -1.000702 45 1 0 5.085769 -0.766975 2.307099 46 1 0 3.137995 -0.301485 -1.477866 47 1 0 7.227695 -0.153386 1.292450 48 1 0 5.299063 0.313047 -2.512647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433428 0.000000 3 F 8.724213 4.673598 0.000000 4 O 4.518484 4.240068 6.279806 0.000000 5 N 4.941174 3.369968 6.039897 2.975023 0.000000 6 N 2.557699 5.337615 8.666711 3.075690 4.859169 7 N 5.852167 4.488466 6.283805 2.841099 1.350211 8 N 7.008593 4.511763 5.880313 4.799392 2.183554 9 N 9.328420 12.824811 15.686766 9.475600 11.223568 10 C 3.786569 2.865861 5.650521 1.406457 2.456048 11 C 2.829566 3.119052 6.344927 2.384936 3.809210 12 C 3.543314 2.884012 6.361676 2.398261 1.445155 13 C 4.970115 2.361542 4.124113 2.411447 2.822511 14 C 3.954055 4.140524 6.358366 2.807429 4.993355 15 C 1.743236 4.157652 7.805796 2.977078 4.290844 16 C 5.210246 1.351952 3.580576 3.719872 3.282698 17 C 6.197041 3.606241 3.605027 2.741956 3.624348 18 C 2.533447 6.251918 9.921619 4.310578 5.665138 19 C 6.521044 2.334063 2.340048 4.850428 4.315320 20 C 7.351623 4.101257 2.350004 4.127310 4.583478 21 C 5.785891 3.399630 5.780871 4.212648 1.338844 22 C 1.710285 5.996621 10.106025 5.029073 5.791695 23 C 7.462403 3.583536 1.340257 4.976950 4.846858 24 C 3.971362 7.626323 11.066936 5.110504 6.666631 25 C 6.971963 4.997148 6.157563 4.057044 2.084009 26 C 4.692258 8.702093 12.365316 6.453696 7.744254 27 C 4.963193 8.061131 11.000585 4.867418 6.837357 28 C 6.063304 9.975261 13.459927 7.382177 8.796919 29 C 6.277349 9.419397 12.212190 6.038006 8.007082 30 C 6.748359 10.301827 13.394354 7.206997 8.918170 31 C 8.171126 11.690193 14.646896 8.435907 10.173198 32 H 2.788370 2.391906 6.061083 3.296030 4.032848 33 H 3.236658 3.872080 7.397212 2.524756 2.072514 34 H 3.184765 2.297557 6.429509 3.339603 2.055353 35 H 4.386926 4.974145 6.909985 2.510693 5.181552 36 H 4.820642 3.959649 5.425353 3.092920 5.111929 37 H 3.909447 4.667221 7.042209 3.831388 5.900315 38 H 5.131398 4.526913 6.302540 0.971617 2.522105 39 H 6.390552 4.478974 4.486515 2.329508 3.892095 40 H 6.939088 2.573554 2.603296 5.817702 4.983200 41 H 8.298961 5.180626 2.589107 4.749577 5.407965 42 H 5.648214 2.991231 5.848492 4.863953 2.123785 43 H 2.442464 6.800090 11.063081 6.058332 6.587003 44 H 7.925165 5.990404 6.566548 4.655570 3.121599 45 H 4.421186 8.664676 12.603351 6.928208 7.921615 46 H 4.892586 7.453031 10.082602 3.979352 6.236227 47 H 6.760154 10.823927 14.448681 8.405869 9.670241 48 H 7.097968 9.901921 12.328692 6.219838 8.365227 6 7 8 9 10 6 N 0.000000 7 N 5.204242 0.000000 8 N 7.028847 2.251474 0.000000 9 N 7.589673 10.928247 13.015618 0.000000 10 C 3.206307 2.955300 4.401966 10.344674 0.000000 11 C 2.479839 4.452473 5.824870 10.010362 1.553481 12 C 3.578662 2.420384 3.594064 10.433161 1.543458 13 C 4.636229 3.280934 4.147238 11.760782 1.526420 14 C 2.980768 5.377117 6.881311 10.012339 2.539417 15 C 1.295276 4.924652 6.456403 8.845458 2.526165 16 C 5.505433 4.074054 4.245695 12.877471 2.557936 17 C 5.434207 3.598193 4.517521 12.114003 2.540598 18 C 1.375815 6.065104 7.817155 6.845021 4.389914 19 C 6.826948 4.960154 4.705683 14.160285 3.846164 20 C 6.768996 4.565289 4.953400 13.457879 3.829750 21 C 6.083706 2.197315 1.321118 12.484958 3.520798 22 C 2.309370 6.452686 7.902997 7.752184 4.739269 23 C 7.345223 5.140296 5.021202 14.397707 4.310267 24 C 2.448551 6.839146 8.751581 5.378747 5.506117 25 C 6.509851 1.320299 1.352119 12.078664 4.057656 26 C 3.734602 7.966553 9.785653 4.820140 6.773434 27 C 2.820664 6.750674 8.845753 4.820469 5.595301 28 C 4.865378 8.866235 10.773844 3.501932 7.877974 29 C 4.202124 7.787325 9.924642 3.501710 6.886903 30 C 5.056139 8.789475 10.841434 2.586251 7.931255 31 C 6.448596 9.943015 12.020588 1.159574 9.251072 32 H 3.318619 4.916822 5.905594 10.905131 2.132805 33 H 3.018508 2.715311 4.196017 9.465829 2.150647 34 H 3.978294 3.295412 3.911179 11.034933 2.194117 35 H 2.728104 5.317585 7.084687 9.208046 2.809797 36 H 4.013435 5.452041 6.765701 10.960110 2.750839 37 H 3.219114 6.383888 7.831067 10.050994 3.485424 38 H 3.790419 2.022743 4.123673 9.717757 1.926986 39 H 5.191807 3.546974 4.890736 11.395402 2.708296 40 H 7.568829 5.763583 5.187846 15.011312 4.704377 41 H 7.498612 5.172443 5.592302 13.846233 4.699437 42 H 6.387229 3.221637 2.148650 13.042046 3.915856 43 H 3.348734 7.281990 8.627166 7.722344 5.747019 44 H 7.239858 2.096559 2.144286 12.326601 4.891222 45 H 4.094965 8.303508 9.956690 5.620073 7.044613 46 H 2.439096 6.067795 8.220622 5.636901 4.839973 47 H 5.828570 9.780561 11.619313 3.483845 8.844214 48 H 4.828670 7.987503 10.189956 3.483535 7.230780 11 12 13 14 15 11 C 0.000000 12 C 2.538276 0.000000 13 C 2.516120 2.524394 0.000000 14 C 1.526016 3.890852 3.054010 0.000000 15 C 1.500162 2.876503 3.848267 2.482253 0.000000 16 C 3.166279 3.065147 1.390058 3.838597 4.484042 17 C 3.538529 3.649037 1.392207 3.573178 4.871471 18 C 3.660007 4.401066 5.861164 4.259255 2.213813 19 C 4.436981 4.368962 2.443194 4.849796 5.816366 20 C 4.712585 4.803903 2.431752 4.633061 6.126362 21 C 4.793268 2.523243 3.432200 5.994425 5.377004 22 C 3.901931 4.473839 6.137236 4.769719 2.429266 23 C 5.049946 5.066276 2.783863 5.155741 6.497178 24 C 4.919920 5.544808 6.994126 5.289984 3.574090 25 C 5.581896 3.464060 3.998274 6.491642 6.157175 26 C 6.148155 6.641991 8.275862 6.582197 4.716049 27 C 5.193921 5.856739 7.018432 5.293086 4.109246 28 C 7.334851 7.787564 9.377962 7.640686 5.960127 29 C 6.552311 7.127264 8.284404 6.557507 5.490953 30 C 7.512505 8.003998 9.386093 7.633872 6.288032 31 C 8.884212 9.333566 10.683959 8.931745 7.696452 32 H 1.090410 2.802034 2.632179 2.152568 2.108892 33 H 2.846996 1.088497 3.443980 4.169452 2.625630 34 H 2.715793 1.085477 2.893247 4.193736 3.015357 35 H 2.153254 4.161431 3.517026 1.086995 2.720450 36 H 2.163791 4.222169 2.678624 1.088683 3.432373 37 H 2.157602 4.687469 3.994300 1.088449 2.727163 38 H 3.217883 2.428083 2.676728 3.756310 3.736721 39 H 3.718466 3.897178 2.125198 3.561219 4.885827 40 H 5.153878 5.039866 3.415772 5.640482 6.466072 41 H 5.587760 5.716842 3.414000 5.323778 6.974827 42 H 4.944726 2.859079 3.758431 6.230471 5.516975 43 H 4.933375 5.329913 7.130598 5.814579 3.485183 44 H 6.436079 4.443706 4.779873 7.212161 7.011222 45 H 6.334659 6.773241 8.533459 6.910955 4.843340 46 H 4.540148 5.301709 6.187162 4.506310 3.702326 47 H 8.272176 8.666212 10.353243 8.623803 6.853526 48 H 7.012331 7.592134 8.541510 6.864698 6.119756 16 17 18 19 20 16 C 0.000000 17 C 2.366274 0.000000 18 C 6.619032 6.743653 0.000000 19 C 1.380350 2.780327 7.973316 0.000000 20 C 2.749455 1.388173 8.081401 2.420981 0.000000 21 C 3.410954 4.182123 6.836999 4.138422 4.803969 22 C 6.631849 7.218654 1.368580 7.985827 8.492445 23 C 2.357773 2.379777 8.595396 1.383271 1.382083 24 C 7.888212 7.715409 1.466497 9.231524 9.083694 25 C 4.525840 4.135308 7.347746 5.119610 4.765898 26 C 9.090143 9.062558 2.502853 10.451072 10.430073 27 C 8.092436 7.500838 2.474474 9.379731 8.865009 28 C 10.282506 10.052039 3.768516 11.633362 11.429455 29 C 9.408330 8.663587 3.750610 10.677075 10.014753 30 C 10.429842 9.878054 4.258801 11.740740 11.245810 31 C 11.772749 11.092731 5.685458 13.067596 12.448312 32 H 2.762512 3.831065 4.305352 3.980805 4.797317 33 H 4.117830 4.453439 3.631467 5.440120 5.703984 34 H 2.948166 4.200715 4.651651 4.234452 5.202658 35 H 4.557490 3.782317 4.045261 5.572661 4.940356 36 H 3.380825 2.936852 5.318461 4.155772 3.786752 37 H 4.559823 4.568874 4.300745 5.513344 5.517287 38 H 3.949191 2.842181 4.895814 4.994585 4.150747 39 H 3.343331 1.079621 6.517609 3.859906 2.142434 40 H 2.146503 3.859162 8.638090 1.078886 3.402940 41 H 3.828933 2.159408 8.837480 3.391526 1.079593 42 H 3.353583 4.695480 7.066272 4.017784 5.210573 43 H 7.544203 8.250286 2.210310 8.889869 9.512502 44 H 5.393347 4.648216 8.085634 5.858480 5.160372 45 H 9.206126 9.448429 2.733131 10.574072 10.794111 46 H 7.339144 6.553536 2.660359 8.577774 7.901989 47 H 11.206782 11.074436 4.640878 12.568397 12.452195 48 H 9.751097 8.751548 4.615183 10.961402 10.064429 21 22 23 24 25 21 C 0.000000 22 C 6.794589 0.000000 23 C 4.761437 8.801129 0.000000 24 C 7.896981 2.531792 9.738286 0.000000 25 C 2.087192 7.657343 5.202128 8.123183 0.000000 26 C 8.912059 3.017738 11.033348 1.399114 9.211195 27 C 8.142929 3.764973 9.692629 1.398731 8.033523 28 C 9.995625 4.397476 12.129860 2.417564 10.092367 29 C 9.314001 4.943837 10.918860 2.418325 9.025772 30 C 10.182039 5.202124 12.082423 2.792497 10.011521 31 C 11.437407 6.605328 13.347376 4.219174 11.124980 32 H 4.767328 4.221241 4.829634 5.677526 5.908299 33 H 3.238238 3.781111 6.088280 4.662724 3.880067 34 H 2.642303 4.406640 5.187404 5.938116 4.126742 35 H 6.316211 4.846662 5.701293 4.826438 6.494262 36 H 5.972413 5.788613 4.296457 6.344350 6.424831 37 H 6.863802 4.692700 5.909487 5.329467 7.510087 38 H 3.744397 5.590561 5.040060 5.600091 3.221372 39 H 4.667920 7.183011 3.362953 7.319136 4.212929 40 H 4.590199 8.503085 2.156423 9.959861 5.817809 41 H 5.634989 9.354038 2.137044 9.740900 5.273599 42 H 1.077114 6.822614 4.896039 8.239049 3.143602 43 H 7.510563 1.076283 9.768498 2.937854 8.441208 44 H 3.128074 8.504523 5.727132 8.733171 1.077063 45 H 8.999941 2.719127 11.276576 2.156636 9.517262 46 H 7.567236 4.027404 8.792769 2.139491 7.355957 47 H 10.826218 5.055288 13.115517 3.397025 10.980662 48 H 9.688276 5.882220 11.070229 3.398094 9.187816 26 27 28 29 30 26 C 0.000000 27 C 2.409095 0.000000 28 C 1.381126 2.782172 0.000000 29 C 2.782993 1.382010 2.421670 0.000000 30 C 2.404923 2.404244 1.399017 1.397783 0.000000 31 C 3.708784 3.708928 2.447011 2.446681 1.426677 32 H 6.798921 6.118390 8.060083 7.492803 8.367518 33 H 5.702972 5.017560 6.813001 6.248746 7.052786 34 H 6.926373 6.457347 8.164206 7.769353 8.540751 35 H 6.178771 4.575790 7.104291 5.757551 6.927795 36 H 7.654316 6.269006 8.695242 7.498591 8.630902 37 H 6.517413 5.458557 7.590752 6.699251 7.673554 38 H 6.893383 5.306162 7.759673 6.384591 7.541385 39 H 8.694886 6.927000 9.576572 7.997733 9.270372 40 H 11.122669 10.213489 12.353338 11.538126 12.548125 41 H 11.112813 9.389154 12.037408 10.459182 11.743938 42 H 9.189178 8.638934 10.351594 9.865071 10.663613 43 H 2.908087 4.307775 4.241077 5.305478 5.281290 44 H 9.823980 8.504109 10.603840 9.388729 10.407361 45 H 1.080621 3.394007 2.125333 3.863552 3.378814 46 H 3.383140 1.079584 3.861669 2.140835 3.386959 47 H 2.140117 3.862378 1.080218 3.399824 2.152151 48 H 3.863337 2.141622 3.399978 1.080356 2.150882 31 32 33 34 35 31 C 0.000000 32 H 9.764246 0.000000 33 H 8.371097 3.318627 0.000000 34 H 9.910777 2.561179 1.772613 0.000000 35 H 8.163244 3.051395 4.246435 4.686717 0.000000 36 H 9.900109 2.502385 4.719997 4.512774 1.770725 37 H 8.970868 2.478119 4.894916 4.821611 1.768288 38 H 8.714317 4.021780 2.545184 3.482326 3.454637 39 H 10.416922 4.278809 4.488001 4.651801 3.448862 40 H 13.901417 4.516182 6.118423 4.701595 6.455632 41 H 12.881955 5.766358 6.551581 6.204085 5.486736 42 H 11.964942 4.685951 3.630206 2.540510 6.708268 43 H 6.614180 5.154575 4.596368 5.166518 5.904794 44 H 11.433594 6.842564 4.767269 5.174721 7.103014 45 H 4.570259 6.834456 5.858487 6.893852 6.665203 46 H 4.584525 5.546378 4.580500 6.000777 3.685670 47 H 2.667771 8.937529 7.673770 8.976816 8.131871 48 H 2.667351 8.015421 6.768662 8.332129 5.953042 36 37 38 39 40 36 H 0.000000 37 H 1.767678 0.000000 38 H 3.935558 4.792842 0.000000 39 H 3.062272 4.609419 2.380731 0.000000 40 H 4.977129 6.181375 5.966346 4.938713 0.000000 41 H 4.436844 6.201842 4.705440 2.493246 4.286163 42 H 6.206888 6.988942 4.556946 5.337534 4.234215 43 H 6.830279 5.665699 6.565658 8.234465 9.341332 44 H 7.102169 8.264605 3.738224 4.568643 6.585415 45 H 7.989918 6.770202 7.381715 9.192354 11.158632 46 H 5.410918 4.802493 4.451614 5.925592 9.461368 47 H 9.690549 8.521887 8.767142 10.624953 13.251746 48 H 7.718436 7.075232 6.510488 7.982168 11.878132 41 42 43 44 45 41 H 0.000000 42 H 6.127823 0.000000 43 H 10.392918 7.469108 0.000000 44 H 5.467779 4.156336 9.292074 0.000000 45 H 11.550235 9.157812 2.244038 10.207139 0.000000 46 H 8.379012 8.122386 4.776642 7.799187 4.282110 47 H 13.082080 11.137369 4.688566 11.499708 2.448234 48 H 10.402847 10.324319 6.323715 9.442826 4.943875 46 47 48 46 H 0.000000 47 H 4.941885 0.000000 48 H 2.473587 4.291381 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900893 0.0620267 0.0603178 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3737668701 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3339509934 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125083.chk" B after Tr= -0.000001 0.000003 0.000002 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2657. Iteration 1 A*A^-1 deviation from orthogonality is 4.44D-15 for 3632 238. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2657. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 3632 238. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55927188 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 0.000000618 -0.000003201 -0.000002025 2 9 0.000000411 -0.000003348 -0.000000781 3 9 0.000000133 0.000000033 -0.000000524 4 8 -0.000000259 0.000001425 0.000000591 5 7 -0.000000450 -0.000001665 0.000003211 6 7 0.000000206 0.000000093 -0.000001299 7 7 -0.000000784 -0.000000138 0.000003810 8 7 -0.000000833 -0.000002329 0.000005160 9 7 -0.000000444 0.000004795 0.000000372 10 6 -0.000000021 -0.000000323 0.000000099 11 6 0.000000454 -0.000000616 -0.000001833 12 6 -0.000000172 -0.000001880 0.000001352 13 6 0.000000041 -0.000000197 -0.000000177 14 6 0.000000591 0.000001044 -0.000003133 15 6 0.000000507 -0.000001026 -0.000001758 16 6 0.000000177 -0.000001705 -0.000000576 17 6 -0.000000111 0.000001428 0.000000158 18 6 0.000000318 -0.000000657 -0.000001329 19 6 0.000000264 -0.000001695 -0.000000718 20 6 -0.000000139 0.000001504 0.000000041 21 6 -0.000000789 -0.000002953 0.000003500 22 6 0.000000517 -0.000002518 -0.000001612 23 6 0.000000098 -0.000000064 -0.000000375 24 6 0.000000210 0.000000455 -0.000000985 25 6 -0.000001111 -0.000000483 0.000005163 26 6 0.000000293 -0.000000164 -0.000001051 27 6 -0.000000019 0.000002345 -0.000000728 28 6 0.000000039 0.000000905 -0.000000721 29 6 -0.000000109 0.000003418 -0.000000115 30 6 -0.000000105 0.000002766 -0.000000382 31 6 -0.000000310 0.000003834 0.000000132 32 1 0.000000656 -0.000001849 -0.000002371 33 1 -0.000000227 -0.000001629 0.000001626 34 1 0.000000054 -0.000003136 0.000000726 35 1 0.000000387 0.000002184 -0.000002551 36 1 0.000000586 0.000001329 -0.000003191 37 1 0.000000896 0.000000725 -0.000004422 38 1 -0.000000487 0.000001462 0.000001909 39 1 -0.000000256 0.000002618 0.000000473 40 1 0.000000430 -0.000002908 -0.000001014 41 1 -0.000000252 0.000002783 0.000000230 42 1 -0.000000377 -0.000004143 0.000003073 43 1 0.000000606 -0.000003399 -0.000001676 44 1 -0.000001362 0.000000451 0.000006200 45 1 0.000000390 -0.000001622 -0.000001304 46 1 -0.000000047 0.000002856 -0.000000526 47 1 0.000000126 0.000000353 -0.000000707 48 1 -0.000000344 0.000004844 0.000000060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006200 RMS 0.000001820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000145 RMS 0.000000039 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= 2.09D-11 DEPred=-3.10D-11 R=-6.76D-01 Trust test=-6.76D-01 RLast= 1.46D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00126 0.00190 0.00333 0.00391 0.00638 Eigenvalues --- 0.00873 0.00988 0.01310 0.01482 0.01606 Eigenvalues --- 0.01816 0.01877 0.01975 0.02123 0.02134 Eigenvalues --- 0.02181 0.02189 0.02203 0.02232 0.02238 Eigenvalues --- 0.02245 0.02253 0.02256 0.02287 0.02292 Eigenvalues --- 0.02308 0.02316 0.02322 0.02335 0.02515 Eigenvalues --- 0.02547 0.02669 0.03244 0.03345 0.04067 Eigenvalues --- 0.04913 0.05032 0.05266 0.05470 0.05672 Eigenvalues --- 0.05745 0.05757 0.06021 0.06552 0.06790 Eigenvalues --- 0.07650 0.08347 0.08622 0.09427 0.12546 Eigenvalues --- 0.14637 0.15353 0.15515 0.15991 0.15998 Eigenvalues --- 0.16000 0.16004 0.16007 0.16010 0.16024 Eigenvalues --- 0.16029 0.16078 0.16115 0.16557 0.17407 Eigenvalues --- 0.18156 0.20100 0.20646 0.21902 0.22225 Eigenvalues --- 0.22412 0.22860 0.23159 0.23989 0.24128 Eigenvalues --- 0.24300 0.24755 0.24791 0.24976 0.25066 Eigenvalues --- 0.25224 0.25897 0.26782 0.27190 0.27981 Eigenvalues --- 0.28708 0.29503 0.30086 0.30933 0.32442 Eigenvalues --- 0.33329 0.33900 0.34278 0.34793 0.34970 Eigenvalues --- 0.35042 0.35066 0.35378 0.35558 0.35890 Eigenvalues --- 0.35941 0.35951 0.36001 0.36028 0.36073 Eigenvalues --- 0.36152 0.36395 0.36522 0.36550 0.37102 Eigenvalues --- 0.37657 0.41810 0.42502 0.42838 0.43144 Eigenvalues --- 0.43552 0.44867 0.45630 0.46477 0.47032 Eigenvalues --- 0.47263 0.47519 0.48017 0.48318 0.48416 Eigenvalues --- 0.48764 0.49940 0.50502 0.51426 0.52984 Eigenvalues --- 0.53538 0.53937 0.56244 0.57045 0.62044 Eigenvalues --- 0.65240 0.66606 1.28816 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-3.25161546D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.55098 0.44902 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 3.29424 -0.00000 0.00000 -0.00000 0.00000 3.29424 R2 3.23197 0.00000 -0.00000 0.00000 -0.00000 3.23197 R3 2.55482 0.00000 0.00000 -0.00000 0.00000 2.55482 R4 2.53272 -0.00000 0.00000 -0.00000 -0.00000 2.53272 R5 2.65782 0.00000 0.00000 -0.00000 0.00000 2.65782 R6 1.83609 0.00000 -0.00000 0.00000 0.00000 1.83609 R7 2.55153 0.00000 0.00000 0.00000 0.00000 2.55153 R8 2.73095 -0.00000 0.00000 -0.00000 -0.00000 2.73095 R9 2.53005 -0.00000 0.00000 0.00000 0.00000 2.53005 R10 2.44772 -0.00000 -0.00000 0.00000 -0.00000 2.44772 R11 2.59991 -0.00000 0.00000 -0.00000 0.00000 2.59991 R12 2.49500 0.00000 -0.00000 0.00000 0.00000 2.49500 R13 2.49655 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0.00000 -0.00000 0.00000 -0.00000 3.13805 D97 3.13969 0.00000 0.00000 -0.00000 0.00000 3.13969 D98 -0.00092 0.00000 0.00000 -0.00000 0.00000 -0.00092 D99 -0.00202 0.00000 0.00000 -0.00000 0.00000 -0.00202 D100 3.14057 0.00000 0.00000 -0.00000 0.00000 3.14057 D101 -3.13963 -0.00000 -0.00000 -0.00000 -0.00000 -3.13963 D102 0.00728 -0.00000 -0.00000 -0.00000 -0.00000 0.00728 D103 0.00227 -0.00000 -0.00000 -0.00000 -0.00000 0.00227 D104 -3.13401 -0.00000 -0.00000 -0.00000 -0.00000 -3.13401 D105 3.14046 0.00000 0.00000 0.00000 0.00000 3.14047 D106 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D107 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D108 -3.14141 -0.00000 0.00000 0.00000 0.00000 -3.14141 D109 -0.00169 -0.00000 0.00000 0.00000 0.00000 -0.00169 D110 -3.14041 -0.00000 -0.00000 -0.00000 -0.00000 -3.14041 D111 3.13466 -0.00000 0.00000 0.00000 0.00000 3.13466 D112 -0.00406 -0.00000 0.00000 0.00000 0.00000 -0.00406 D113 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 D114 -3.14099 -0.00000 -0.00000 -0.00000 -0.00000 -3.14099 D115 3.13998 0.00000 -0.00000 -0.00000 -0.00000 3.13998 D116 -0.00103 0.00000 -0.00000 -0.00000 -0.00000 -0.00103 D117 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D118 -3.13993 0.00000 0.00000 -0.00000 0.00000 -3.13993 D119 3.13897 0.00000 0.00000 0.00000 0.00000 3.13898 D120 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D121 0.00059 0.00000 -0.00000 -0.00000 -0.00000 0.00059 D122 3.14076 -0.00000 -0.00000 0.00000 -0.00000 3.14076 D123 -3.14159 0.00000 -0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00142 -0.00000 0.00000 0.00000 0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000170 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.748659D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746893 -1.564129 2.599596 2 9 0 -3.557589 -0.955820 1.729732 3 9 0 -6.923196 -0.957230 -1.512983 4 8 0 -0.782842 0.323488 -1.210053 5 7 0 -2.190906 1.985913 0.815893 6 7 0 1.565311 -1.041174 0.233474 7 7 0 -1.983122 2.729348 -0.291898 8 7 0 -3.806832 3.454474 0.811463 9 7 0 8.667543 0.760203 -1.745540 10 6 0 -1.504056 -0.181385 -0.113205 11 6 0 -0.862953 -1.542766 0.272713 12 6 0 -1.381220 0.814030 1.059962 13 6 0 -2.968625 -0.393987 -0.487101 14 6 0 -0.774572 -2.470491 -0.935691 15 6 0 0.493556 -1.360723 0.886903 16 6 0 -3.929622 -0.773402 0.442841 17 6 0 -3.407217 -0.212891 -1.795948 18 6 0 2.658498 -0.932429 1.061716 19 6 0 -5.260531 -0.969399 0.133596 20 6 0 -4.733929 -0.399038 -2.159552 21 6 0 -3.286716 2.421434 1.449947 22 6 0 2.399189 -1.179553 2.382587 23 6 0 -5.637089 -0.774504 -1.183089 24 6 0 3.955958 -0.572925 0.480366 25 6 0 -2.977232 3.597040 -0.246679 26 6 0 5.120935 -0.527761 1.253871 27 6 0 4.037547 -0.266581 -0.881965 28 6 0 6.333089 -0.184562 0.687826 29 6 0 5.244994 0.077236 -1.459731 30 6 0 6.401470 0.120416 -0.675832 31 6 0 7.651560 0.473540 -1.265735 32 1 0 -1.516165 -1.984544 1.025800 33 1 0 -0.338950 1.115952 1.145654 34 1 0 -1.705547 0.376906 1.999107 35 1 0 -0.101741 -2.047463 -1.677246 36 1 0 -1.756313 -2.606965 -1.386014 37 1 0 -0.393778 -3.444128 -0.632793 38 1 0 -1.027187 1.259519 -1.300499 39 1 0 -2.679517 0.075299 -2.539576 40 1 0 -5.971722 -1.259399 0.891293 41 1 0 -5.066862 -0.257678 -3.176751 42 1 0 -3.654084 1.967709 2.355126 43 1 0 3.073911 -1.158351 3.220851 44 1 0 -3.099294 4.356417 -1.000677 45 1 0 5.085759 -0.766899 2.307113 46 1 0 3.138016 -0.301558 -1.477887 47 1 0 7.227689 -0.153329 1.292462 48 1 0 5.299087 0.312957 -2.512669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433426 0.000000 3 F 8.724213 4.673598 0.000000 4 O 4.518474 4.240069 6.279806 0.000000 5 N 4.941160 3.369973 6.039895 2.975022 0.000000 6 N 2.557699 5.337619 8.666713 3.075694 4.859181 7 N 5.852151 4.488474 6.283808 2.841099 1.350211 8 N 7.008581 4.511766 5.880298 4.799387 2.183554 9 N 9.328421 12.824824 15.686772 9.475613 11.223601 10 C 3.786561 2.865861 5.650521 1.406457 2.456048 11 C 2.829566 3.119050 6.344928 2.384935 3.809210 12 C 3.543301 2.884015 6.361675 2.398260 1.445155 13 C 4.970111 2.361542 4.124113 2.411448 2.822511 14 C 3.954061 4.140518 6.358365 2.807430 4.993354 15 C 1.743236 4.157653 7.805797 2.977076 4.290845 16 C 5.210243 1.351953 3.580576 3.719872 3.282701 17 C 6.197038 3.606242 3.605027 2.741956 3.624344 18 C 2.533447 6.251922 9.921621 4.310578 5.665145 19 C 6.521044 2.334063 2.340048 4.850428 4.315322 20 C 7.351621 4.101258 2.350004 4.127310 4.583474 21 C 5.785881 3.399632 5.780857 4.212643 1.338844 22 C 1.710285 5.996622 10.106026 5.029067 5.791690 23 C 7.462402 3.583536 1.340257 4.976950 4.846856 24 C 3.971363 7.626330 11.066939 5.110509 6.666646 25 C 6.971948 4.997154 6.157559 4.057041 2.084010 26 C 4.692257 8.702095 12.365315 6.453691 7.744249 27 C 4.963194 8.061147 11.000594 4.867440 6.837402 28 C 6.063304 9.975265 13.459928 7.382176 8.796922 29 C 6.277350 9.419413 12.212199 6.038028 8.007129 30 C 6.748360 10.301838 13.394360 7.207008 8.918197 31 C 8.171126 11.690205 14.646902 8.435920 10.173228 32 H 2.788371 2.391904 6.061087 3.296030 4.032849 33 H 3.236640 3.872082 7.397211 2.524756 2.072514 34 H 3.184755 2.297559 6.429507 3.339602 2.055353 35 H 4.386931 4.974140 6.909981 2.510693 5.181552 36 H 4.820647 3.959640 5.425350 3.092922 5.111927 37 H 3.909459 4.667216 7.042208 3.831388 5.900315 38 H 5.131383 4.526916 6.302543 0.971617 2.522103 39 H 6.390548 4.478974 4.486515 2.329508 3.892089 40 H 6.939088 2.573554 2.603296 5.817702 4.983203 41 H 8.298960 5.180626 2.589107 4.749577 5.407960 42 H 5.648207 2.991229 5.848473 4.863948 2.123785 43 H 2.442464 6.800091 11.063082 6.058324 6.586996 44 H 7.925149 5.990412 6.566546 4.655567 3.121599 45 H 4.421186 8.664671 12.603347 6.928194 7.921589 46 H 4.892588 7.453053 10.082615 3.979390 6.236293 47 H 6.760153 10.823928 14.448679 8.405863 9.670233 48 H 7.097970 9.901942 12.328704 6.219869 8.365291 6 7 8 9 10 6 N 0.000000 7 N 5.204251 0.000000 8 N 7.028858 2.251474 0.000000 9 N 7.589674 10.928279 13.015660 0.000000 10 C 3.206313 2.955301 4.401961 10.344687 0.000000 11 C 2.479839 4.452474 5.824867 10.010363 1.553481 12 C 3.578674 2.420384 3.594063 10.433187 1.543458 13 C 4.636233 3.280937 4.147230 11.760792 1.526420 14 C 2.980763 5.377117 6.881305 10.012332 2.539416 15 C 1.295276 4.924651 6.456404 8.845459 2.526165 16 C 5.505436 4.074060 4.245691 12.877481 2.557936 17 C 5.434210 3.598192 4.517505 12.114012 2.540597 18 C 1.375815 6.065107 7.817163 6.845021 4.389916 19 C 6.826951 4.960160 4.705677 14.160295 3.846164 20 C 6.768999 4.565290 4.953382 13.457887 3.829750 21 C 6.083719 2.197316 1.321118 12.484997 3.520794 22 C 2.309369 6.452676 7.902995 7.752184 4.739266 23 C 7.345226 5.140300 5.021189 14.397715 4.310267 24 C 2.448552 6.839157 8.751599 5.378747 5.506123 25 C 6.509860 1.320299 1.352119 12.078701 4.057655 26 C 3.734603 7.966542 9.785650 4.820140 6.773432 27 C 2.820664 6.750720 8.845803 4.820468 5.595321 28 C 4.865380 8.866233 10.773851 3.501932 7.877976 29 C 4.202124 7.787374 9.924698 3.501710 6.886922 30 C 5.056141 8.789500 10.841468 2.586251 7.931266 31 C 6.448597 9.943044 12.020627 1.159574 9.251084 32 H 3.318618 4.916824 5.905591 10.905131 2.132806 33 H 3.018523 2.715309 4.196018 9.465859 2.150647 34 H 3.978307 3.295412 3.911179 11.034958 2.194117 35 H 2.728101 5.317585 7.084680 9.208040 2.809797 36 H 4.013432 5.452043 6.765692 10.960103 2.750839 37 H 3.219106 6.383889 7.831062 10.050978 3.485424 38 H 3.790424 2.022742 4.123668 9.717776 1.926987 39 H 5.191810 3.546970 4.890718 11.395410 2.708296 40 H 7.568832 5.763590 5.187843 15.011321 4.704377 41 H 7.498615 5.172442 5.592280 13.846239 4.699438 42 H 6.387243 3.221637 2.148650 13.042087 3.915851 43 H 3.348734 7.281977 8.627162 7.722345 5.747015 44 H 7.239866 2.096559 2.144287 12.326639 4.891221 45 H 4.094967 8.303474 9.956663 5.620073 7.044603 46 H 2.439096 6.067867 8.220694 5.636901 4.840003 47 H 5.828571 9.780545 11.619305 3.483845 8.844211 48 H 4.828670 7.987573 10.190032 3.483535 7.230806 11 12 13 14 15 11 C 0.000000 12 C 2.538276 0.000000 13 C 2.516121 2.524393 0.000000 14 C 1.526016 3.890852 3.054009 0.000000 15 C 1.500162 2.876505 3.848267 2.482254 0.000000 16 C 3.166279 3.065148 1.390058 3.838593 4.484043 17 C 3.538531 3.649034 1.392207 3.573180 4.871472 18 C 3.660008 4.401073 5.861166 4.259254 2.213813 19 C 4.436981 4.368962 2.443194 4.849792 5.816367 20 C 4.712588 4.803900 2.431752 4.633062 6.126363 21 C 4.793265 2.523243 3.432191 5.994420 5.377006 22 C 3.901931 4.473835 6.137235 4.769722 2.429266 23 C 5.049947 5.066275 2.783863 5.155740 6.497179 24 C 4.919921 5.544822 6.994131 5.289980 3.574091 25 C 5.581895 3.464060 3.998272 6.491639 6.157174 26 C 6.148156 6.641989 8.275860 6.582203 4.716050 27 C 5.193922 5.856777 7.018447 5.293071 4.109247 28 C 7.334852 7.787569 9.377963 7.640688 5.960128 29 C 6.552312 7.127302 8.284419 6.557493 5.490954 30 C 7.512507 8.004020 9.386102 7.633866 6.288033 31 C 8.884213 9.333590 10.683969 8.931738 7.696453 32 H 1.090410 2.802034 2.632181 2.152568 2.108892 33 H 2.846996 1.088497 3.443979 4.169453 2.625631 34 H 2.715794 1.085477 2.893246 4.193736 3.015362 35 H 2.153254 4.161432 3.517023 1.086995 2.720450 36 H 2.163790 4.222168 2.678622 1.088683 3.432373 37 H 2.157602 4.687470 3.994299 1.088448 2.727163 38 H 3.217883 2.428081 2.676730 3.756312 3.736717 39 H 3.718469 3.897174 2.125198 3.561224 4.885827 40 H 5.153877 5.039867 3.415772 5.640477 6.466073 41 H 5.587763 5.716839 3.414000 5.323781 6.974829 42 H 4.944723 2.859080 3.758420 6.230464 5.516979 43 H 4.933375 5.329908 7.130596 5.814583 3.485183 44 H 6.436078 4.443705 4.779872 7.212158 7.011221 45 H 6.334661 6.773222 8.533452 6.910968 4.843341 46 H 4.540149 5.301764 6.187185 4.506284 3.702327 47 H 8.272177 8.666207 10.353240 8.623809 6.853526 48 H 7.012332 7.592184 8.541531 6.864676 6.119756 16 17 18 19 20 16 C 0.000000 17 C 2.366274 0.000000 18 C 6.619035 6.743654 0.000000 19 C 1.380350 2.780327 7.973318 0.000000 20 C 2.749455 1.388173 8.081402 2.420981 0.000000 21 C 3.410948 4.182108 6.837009 4.138414 4.803953 22 C 6.631849 7.218652 1.368581 7.985828 8.492444 23 C 2.357773 2.379777 8.595398 1.383271 1.382083 24 C 7.888217 7.715412 1.466497 9.231529 9.083697 25 C 4.525842 4.135299 7.347751 5.119612 4.765890 26 C 9.090142 9.062556 2.502853 10.451072 10.430071 27 C 8.092450 7.500850 2.474474 9.379743 8.865019 28 C 10.282508 10.052039 3.768516 11.633364 11.429455 29 C 9.408344 8.663600 3.750610 10.677088 10.014764 30 C 10.429851 9.878061 4.258802 11.740747 11.245816 31 C 11.772759 11.092739 5.685459 13.067605 12.448319 32 H 2.762513 3.831069 4.305351 3.980807 4.797322 33 H 4.117830 4.453438 3.631475 5.440120 5.703983 34 H 2.948166 4.200712 4.651661 4.234451 5.202656 35 H 4.557485 3.782316 4.045261 5.572656 4.940354 36 H 3.380819 2.936855 5.318460 4.155765 3.786754 37 H 4.559820 4.568877 4.300743 5.513341 5.517289 38 H 3.949194 2.842183 4.895812 4.994588 4.150749 39 H 3.343331 1.079621 6.517609 3.859906 2.142434 40 H 2.146503 3.859162 8.638093 1.078886 3.402940 41 H 3.828933 2.159408 8.837481 3.391526 1.079593 42 H 3.353573 4.695464 7.066286 4.017770 5.210554 43 H 7.544203 8.250284 2.210310 8.889870 9.512500 44 H 5.393351 4.648209 8.085637 5.858484 5.160365 45 H 9.206120 9.448422 2.733132 10.574068 10.794105 46 H 7.339164 6.553556 2.660360 8.577790 7.902005 47 H 11.206781 11.074432 4.640878 12.568396 12.452192 48 H 9.751117 8.751567 4.615184 10.961418 10.064444 21 22 23 24 25 21 C 0.000000 22 C 6.794589 0.000000 23 C 4.761424 8.801130 0.000000 24 C 7.897000 2.531792 9.738289 0.000000 25 C 2.087192 7.657335 5.202125 8.123197 0.000000 26 C 8.912059 3.017737 11.033347 1.399114 9.211186 27 C 8.142977 3.764974 9.692639 1.398731 8.033572 28 C 9.995634 4.397475 12.129860 2.417564 10.092367 29 C 9.314053 4.943838 10.918871 2.418326 9.025826 30 C 10.182071 5.202124 12.082430 2.792498 10.011550 31 C 11.437443 6.605329 13.347383 4.219174 11.125015 32 H 4.767326 4.221242 4.829638 5.677526 5.908299 33 H 3.238240 3.781105 6.088280 4.662741 3.880067 34 H 2.642304 4.406640 5.187402 5.938131 4.126742 35 H 6.316205 4.846665 5.701289 4.826435 6.494258 36 H 5.972404 5.788615 4.296454 6.344347 6.424828 37 H 6.863798 4.692706 5.909487 5.329459 7.510085 38 H 3.744393 5.590550 5.040063 5.600096 3.221369 39 H 4.667904 7.183008 3.362953 7.319138 4.212917 40 H 4.590194 8.503087 2.156423 9.959866 5.817813 41 H 5.634971 9.354037 2.137044 9.740902 5.273587 42 H 1.077114 6.822618 4.896020 8.239071 3.143602 43 H 7.510562 1.076283 9.768498 2.937854 8.441199 44 H 3.128074 8.504514 5.727131 8.733183 1.077064 45 H 8.999919 2.719125 11.276571 2.156636 9.517229 46 H 7.567303 4.027406 8.792784 2.139492 7.356031 47 H 10.826215 5.055286 13.115515 3.397025 10.980648 48 H 9.688344 5.882221 11.070244 3.398094 9.187892 26 27 28 29 30 26 C 0.000000 27 C 2.409095 0.000000 28 C 1.381126 2.782172 0.000000 29 C 2.782992 1.382010 2.421670 0.000000 30 C 2.404923 2.404244 1.399017 1.397783 0.000000 31 C 3.708784 3.708928 2.447011 2.446681 1.426677 32 H 6.798922 6.118389 8.060084 7.492802 8.367518 33 H 5.702969 5.017606 6.813006 6.248792 7.052813 34 H 6.926374 6.457382 8.164213 7.769388 8.540774 35 H 6.178777 4.575775 7.104294 5.757537 6.927791 36 H 7.654321 6.268993 8.695244 7.498578 8.630898 37 H 6.517420 5.458528 7.590754 6.699222 7.673540 38 H 6.893372 5.306193 7.759669 6.384623 7.541400 39 H 8.694882 6.927013 9.576571 7.997747 9.270378 40 H 11.122670 10.213500 12.353341 11.538138 12.548133 41 H 11.112811 9.389163 12.037407 10.459192 11.743942 42 H 9.189183 8.638981 10.351607 9.865121 10.663647 43 H 2.908085 4.307777 4.241075 5.305480 5.281290 44 H 9.823968 8.504158 10.603837 9.388784 10.407389 45 H 1.080621 3.394007 2.125333 3.863551 3.378814 46 H 3.383140 1.079584 3.861669 2.140834 3.386958 47 H 2.140117 3.862378 1.080218 3.399824 2.152151 48 H 3.863337 2.141622 3.399978 1.080356 2.150882 31 32 33 34 35 31 C 0.000000 32 H 9.764245 0.000000 33 H 8.371126 3.318626 0.000000 34 H 9.910801 2.561179 1.772613 0.000000 35 H 8.163239 3.051395 4.246438 4.686718 0.000000 36 H 9.900104 2.502384 4.719998 4.512772 1.770725 37 H 8.970853 2.478119 4.894917 4.821612 1.768287 38 H 8.714334 4.021780 2.545182 3.482324 3.454637 39 H 10.416929 4.278814 4.487998 4.651798 3.448864 40 H 13.901426 4.516183 6.118423 4.701594 6.455626 41 H 12.881960 5.766363 6.551579 6.204082 5.486736 42 H 11.964980 4.685948 3.630209 2.540512 6.708262 43 H 6.614180 5.154575 4.596359 5.166517 5.904798 44 H 11.433628 6.842565 4.767268 5.174722 7.103010 45 H 4.570258 6.834459 5.858463 6.893838 6.665217 46 H 4.584524 5.546376 4.580567 6.000825 3.685641 47 H 2.667771 8.937530 7.673764 8.976815 8.131879 48 H 2.667351 8.015419 6.768722 8.332173 5.953021 36 37 38 39 40 36 H 0.000000 37 H 1.767678 0.000000 38 H 3.935561 4.792842 0.000000 39 H 3.062279 4.609424 2.380731 0.000000 40 H 4.977121 6.181370 5.966349 4.938713 0.000000 41 H 4.436848 6.201846 4.705441 2.493247 4.286163 42 H 6.206876 6.988937 4.556942 5.337518 4.234204 43 H 6.830282 5.665706 6.565646 8.234461 9.341334 44 H 7.102167 8.264603 3.738221 4.568631 6.585422 45 H 7.989930 6.770224 7.381690 9.192345 11.158628 46 H 5.410896 4.802447 4.451667 5.925614 9.461384 47 H 9.690555 8.521897 8.767130 10.624948 13.251746 48 H 7.718418 7.075191 6.510536 7.982188 11.878147 41 42 43 44 45 41 H 0.000000 42 H 6.127802 0.000000 43 H 10.392916 7.469113 0.000000 44 H 5.467768 4.156336 9.292062 0.000000 45 H 11.550228 9.157797 2.244033 10.207102 0.000000 46 H 8.379026 8.122449 4.776645 7.799262 4.282110 47 H 13.082076 11.137371 4.688563 11.499690 2.448234 48 H 10.402861 10.324384 6.323717 9.442907 4.943874 46 47 48 46 H 0.000000 47 H 4.941885 0.000000 48 H 2.473587 4.291381 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900901 0.0620265 0.0603177 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3734983618 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3336824754 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125083.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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2011. Iteration 1 A*A^-1 deviation from orthogonality is 4.22D-15 for 1612 988. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 220. Iteration 1 A^-1*A deviation from orthogonality is 1.76D-15 for 2223 2173. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55927188 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 0.000000651 -0.000003254 -0.000002005 2 9 0.000000402 -0.000003330 -0.000000836 3 9 0.000000096 0.000000022 -0.000000530 4 8 -0.000000229 0.000001396 0.000000636 5 7 -0.000000471 -0.000001717 0.000002932 6 7 0.000000309 0.000000131 -0.000001383 7 7 -0.000000896 -0.000000169 0.000003949 8 7 -0.000000937 -0.000002130 0.000005023 9 7 -0.000000392 0.000004812 0.000000369 10 6 0.000000002 -0.000000266 -0.000000014 11 6 0.000000458 -0.000000643 -0.000001830 12 6 -0.000000175 -0.000001812 0.000001333 13 6 0.000000045 -0.000000209 -0.000000135 14 6 0.000000584 0.000001020 -0.000003082 15 6 0.000000419 -0.000001043 -0.000001722 16 6 0.000000277 -0.000001718 -0.000000515 17 6 -0.000000143 0.000001406 0.000000133 18 6 0.000000377 -0.000000646 -0.000001318 19 6 0.000000234 -0.000001694 -0.000000682 20 6 -0.000000079 0.000001517 0.000000022 21 6 -0.000000616 -0.000002883 0.000003658 22 6 0.000000530 -0.000002488 -0.000001712 23 6 0.000000094 -0.000000041 -0.000000420 24 6 0.000000153 0.000000471 -0.000000962 25 6 -0.000001052 -0.000000566 0.000005204 26 6 0.000000222 -0.000000214 -0.000001044 27 6 -0.000000029 0.000002331 -0.000000569 28 6 0.000000080 0.000000873 -0.000000651 29 6 -0.000000210 0.000003454 -0.000000252 30 6 -0.000000134 0.000002723 -0.000000263 31 6 -0.000000249 0.000003875 0.000000065 32 1 0.000000627 -0.000001810 -0.000002381 33 1 -0.000000236 -0.000001628 0.000001648 34 1 0.000000034 -0.000003163 0.000000806 35 1 0.000000416 0.000002203 -0.000002594 36 1 0.000000591 0.000001336 -0.000003186 37 1 0.000000904 0.000000722 -0.000004419 38 1 -0.000000505 0.000001414 0.000001906 39 1 -0.000000279 0.000002602 0.000000479 40 1 0.000000408 -0.000002904 -0.000001004 41 1 -0.000000236 0.000002768 0.000000246 42 1 -0.000000389 -0.000004200 0.000003109 43 1 0.000000587 -0.000003419 -0.000001685 44 1 -0.000001367 0.000000427 0.000006223 45 1 0.000000400 -0.000001630 -0.000001347 46 1 -0.000000069 0.000002872 -0.000000552 47 1 0.000000132 0.000000336 -0.000000719 48 1 -0.000000342 0.000004869 0.000000073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006223 RMS 0.000001820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000073 RMS 0.000000018 Search for a local minimum. Step number 113 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 113 DE= -1.18D-11 DEPred=-1.75D-11 R= 6.76D-01 Trust test= 6.76D-01 RLast= 7.31D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00113 0.00278 0.00315 0.00390 0.00642 Eigenvalues --- 0.00867 0.00983 0.01275 0.01490 0.01606 Eigenvalues --- 0.01815 0.01878 0.01974 0.02123 0.02133 Eigenvalues --- 0.02181 0.02185 0.02200 0.02233 0.02238 Eigenvalues --- 0.02245 0.02253 0.02256 0.02286 0.02295 Eigenvalues --- 0.02309 0.02316 0.02322 0.02335 0.02511 Eigenvalues --- 0.02545 0.02672 0.03238 0.03341 0.04052 Eigenvalues --- 0.04896 0.05015 0.05257 0.05473 0.05670 Eigenvalues --- 0.05745 0.05758 0.06027 0.06544 0.06763 Eigenvalues --- 0.07649 0.08340 0.08610 0.09424 0.12539 Eigenvalues --- 0.14475 0.15356 0.15538 0.15990 0.15992 Eigenvalues --- 0.16000 0.16004 0.16006 0.16011 0.16021 Eigenvalues --- 0.16026 0.16075 0.16113 0.16574 0.17404 Eigenvalues --- 0.18124 0.20092 0.20637 0.21904 0.22190 Eigenvalues --- 0.22360 0.22847 0.23106 0.23971 0.24061 Eigenvalues --- 0.24276 0.24739 0.24791 0.24977 0.25062 Eigenvalues --- 0.25237 0.25891 0.26661 0.27126 0.27917 Eigenvalues --- 0.28697 0.29501 0.30079 0.30932 0.32409 Eigenvalues --- 0.33308 0.33909 0.34307 0.34806 0.34969 Eigenvalues --- 0.35035 0.35068 0.35375 0.35544 0.35862 Eigenvalues --- 0.35940 0.35951 0.36002 0.36028 0.36070 Eigenvalues --- 0.36150 0.36385 0.36523 0.36542 0.37079 Eigenvalues --- 0.37650 0.41780 0.42475 0.42842 0.43154 Eigenvalues --- 0.43551 0.44798 0.45652 0.46491 0.46987 Eigenvalues --- 0.47191 0.47530 0.47966 0.48290 0.48402 Eigenvalues --- 0.48727 0.49844 0.50527 0.51412 0.52925 Eigenvalues --- 0.53543 0.53917 0.56138 0.57051 0.61976 Eigenvalues --- 0.65201 0.66563 1.28771 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-6.95157561D-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= 1.12763538D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002998 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29424 0.00000 0.00000 0.00000 0.00000 3.29424 R2 3.23197 0.00000 0.00000 0.00000 0.00000 3.23197 R3 2.55482 -0.00000 0.00000 0.00000 0.00000 2.55482 R4 2.53272 0.00000 0.00000 0.00000 0.00000 2.53272 R5 2.65782 -0.00000 0.00000 -0.00000 -0.00000 2.65782 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55153 -0.00000 0.00000 -0.00000 -0.00000 2.55153 R8 2.73095 0.00000 0.00000 0.00000 0.00000 2.73095 R9 2.53005 0.00000 0.00000 0.00000 0.00000 2.53005 R10 2.44772 0.00000 0.00000 0.00000 0.00000 2.44772 R11 2.59991 -0.00000 0.00000 -0.00000 -0.00000 2.59991 R12 2.49500 -0.00000 0.00000 -0.00000 -0.00000 2.49500 R13 2.49655 0.00000 0.00000 0.00000 0.00000 2.49655 R14 2.55513 -0.00000 0.00000 0.00000 0.00000 2.55513 R15 2.19128 0.00000 0.00000 0.00000 0.00000 2.19128 R16 2.93565 0.00000 0.00000 0.00000 0.00000 2.93565 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88452 -0.00000 0.00000 -0.00000 -0.00000 2.88452 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83490 0.00000 0.00000 -0.00000 -0.00000 2.83490 R21 2.06058 0.00000 0.00000 -0.00000 -0.00000 2.06058 R22 2.05696 0.00000 0.00000 0.00000 0.00000 2.05696 R23 2.05125 0.00000 0.00000 0.00000 0.00000 2.05125 R24 2.62683 -0.00000 0.00000 -0.00000 -0.00000 2.62683 R25 2.63089 -0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05731 0.00000 0.00000 -0.00000 -0.00000 2.05731 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62327 -0.00000 0.00000 -0.00000 -0.00000 2.62327 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58624 -0.00000 0.00000 -0.00000 -0.00000 2.58624 R33 2.77128 -0.00000 0.00000 -0.00000 -0.00000 2.77128 R34 2.61400 0.00000 0.00000 -0.00000 -0.00000 2.61400 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 -0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64394 -0.00000 0.00000 -0.00000 -0.00000 2.64394 R41 2.64322 0.00000 0.00000 -0.00000 -0.00000 2.64322 R42 2.03536 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60995 -0.00000 0.00000 0.00000 0.00000 2.60995 R44 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R45 2.61162 -0.00000 0.00000 -0.00000 -0.00000 2.61162 R46 2.04012 -0.00000 0.00000 0.00000 0.00000 2.04012 R47 2.64376 0.00000 0.00000 0.00000 0.00000 2.64376 R48 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64143 0.00000 0.00000 0.00000 0.00000 2.64143 R50 2.04158 0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69603 0.00000 0.00000 0.00000 0.00000 2.69603 A1 1.56030 -0.00000 0.00000 -0.00000 -0.00000 1.56030 A2 1.86446 -0.00000 0.00000 -0.00000 -0.00000 1.86446 A3 2.09305 -0.00000 0.00000 0.00000 0.00000 2.09305 A4 1.91283 -0.00000 0.00000 -0.00000 -0.00000 1.91283 A5 2.26839 0.00000 0.00000 0.00000 0.00000 2.26839 A6 1.95332 0.00000 0.00000 -0.00000 -0.00000 1.95332 A7 1.79044 0.00000 0.00000 0.00000 0.00000 1.79044 A8 1.79170 -0.00000 0.00000 -0.00000 -0.00000 1.79170 A9 1.87202 -0.00000 0.00000 0.00000 0.00000 1.87202 A10 1.89700 -0.00000 0.00000 0.00000 0.00000 1.89700 A11 1.92941 0.00000 0.00000 -0.00000 -0.00000 1.92941 A12 1.92145 0.00000 0.00000 -0.00000 -0.00000 1.92145 A13 1.91215 -0.00000 0.00000 -0.00000 -0.00000 1.91214 A14 1.93090 -0.00000 0.00000 0.00000 0.00000 1.93090 A15 1.93901 -0.00000 0.00000 0.00000 0.00000 1.93901 A16 1.94823 0.00000 0.00000 -0.00000 -0.00000 1.94823 A17 1.85396 0.00000 0.00000 -0.00000 -0.00000 1.85396 A18 1.92368 0.00000 0.00000 -0.00000 -0.00000 1.92368 A19 1.91271 0.00000 0.00000 0.00000 0.00000 1.91271 A20 1.88398 -0.00000 0.00000 0.00000 0.00000 1.88398 A21 1.92838 -0.00000 0.00000 -0.00000 -0.00000 1.92838 A22 1.90165 0.00000 0.00000 -0.00000 -0.00000 1.90165 A23 1.88102 0.00000 0.00000 -0.00000 -0.00000 1.88102 A24 1.89118 -0.00000 0.00000 -0.00000 -0.00000 1.89118 A25 1.95426 0.00000 0.00000 0.00000 0.00000 1.95426 A26 1.90677 -0.00000 0.00000 -0.00000 -0.00000 1.90677 A27 2.13823 -0.00000 0.00000 -0.00000 -0.00000 2.13823 A28 2.11114 0.00000 0.00000 0.00000 0.00000 2.11114 A29 2.03381 0.00000 0.00000 -0.00000 -0.00000 2.03381 A30 1.91715 0.00000 0.00000 0.00000 0.00000 1.91715 A31 1.93000 -0.00000 0.00000 0.00000 0.00000 1.93000 A32 1.92166 -0.00000 0.00000 -0.00000 -0.00000 1.92166 A33 1.90157 0.00000 0.00000 0.00000 0.00000 1.90157 A34 1.89802 0.00000 0.00000 -0.00000 -0.00000 1.89802 A35 1.89490 0.00000 0.00000 -0.00000 -0.00000 1.89490 A36 1.98687 -0.00000 0.00000 -0.00000 -0.00000 1.98687 A37 2.11705 -0.00000 0.00000 0.00000 0.00000 2.11705 A38 2.17925 0.00000 0.00000 -0.00000 -0.00000 2.17925 A39 2.07531 -0.00000 0.00000 -0.00000 -0.00000 2.07531 A40 2.04814 0.00000 0.00000 0.00000 0.00000 2.04814 A41 2.15970 -0.00000 0.00000 0.00000 0.00000 2.15970 A42 2.12927 -0.00000 0.00000 -0.00000 -0.00000 2.12927 A43 2.06000 -0.00000 0.00000 0.00000 0.00000 2.06000 A44 2.09390 0.00000 0.00000 -0.00000 -0.00000 2.09390 A45 2.00005 -0.00000 0.00000 0.00000 0.00000 2.00005 A46 2.07569 0.00000 0.00000 -0.00000 -0.00000 2.07569 A47 2.20744 -0.00000 0.00000 0.00000 0.00000 2.20744 A48 2.04397 -0.00000 0.00000 -0.00000 -0.00000 2.04397 A49 2.11345 0.00000 0.00000 0.00000 0.00000 2.11345 A50 2.12576 0.00000 0.00000 0.00000 0.00000 2.12576 A51 2.06680 0.00000 0.00000 0.00000 0.00000 2.06680 A52 2.12230 -0.00000 0.00000 -0.00000 -0.00000 2.12230 A53 2.09408 -0.00000 0.00000 0.00000 0.00000 2.09408 A54 1.92593 -0.00000 0.00000 0.00000 0.00000 1.92593 A55 2.14137 0.00000 0.00000 -0.00000 -0.00000 2.14137 A56 2.21587 0.00000 0.00000 0.00000 0.00000 2.21587 A57 1.92422 0.00000 0.00000 -0.00000 -0.00000 1.92422 A58 2.10744 -0.00000 0.00000 0.00000 0.00000 2.10744 A59 2.25153 -0.00000 0.00000 -0.00000 -0.00000 2.25153 A60 2.06725 -0.00000 0.00000 0.00000 0.00000 2.06725 A61 2.08313 0.00000 0.00000 -0.00000 -0.00000 2.08313 A62 2.13281 -0.00000 0.00000 -0.00000 -0.00000 2.13281 A63 2.12401 -0.00000 0.00000 0.00000 0.00000 2.12401 A64 2.08449 0.00000 0.00000 -0.00000 -0.00000 2.08449 A65 2.07468 0.00000 0.00000 0.00000 0.00000 2.07468 A66 2.00367 0.00000 0.00000 0.00000 0.00000 2.00367 A67 2.12316 -0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15634 -0.00000 0.00000 -0.00000 -0.00000 2.15634 A69 2.10856 0.00000 0.00000 -0.00000 -0.00000 2.10856 A70 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A71 2.07490 -0.00000 0.00000 0.00000 0.00000 2.07490 A72 2.10904 0.00000 0.00000 -0.00000 -0.00000 2.10904 A73 2.07365 0.00000 0.00000 -0.00000 -0.00000 2.07365 A74 2.10049 -0.00000 0.00000 0.00000 0.00000 2.10049 A75 2.09042 -0.00000 0.00000 -0.00000 -0.00000 2.09042 A76 2.09975 0.00000 0.00000 0.00000 0.00000 2.09975 A77 2.09302 0.00000 0.00000 0.00000 0.00000 2.09302 A78 2.08988 -0.00000 0.00000 -0.00000 -0.00000 2.08988 A79 2.10073 0.00000 0.00000 0.00000 0.00000 2.10073 A80 2.09257 0.00000 0.00000 0.00000 0.00000 2.09257 A81 2.09378 -0.00000 0.00000 0.00000 0.00000 2.09378 A82 2.09418 0.00000 0.00000 -0.00000 -0.00000 2.09418 A83 2.09522 0.00000 0.00000 -0.00000 -0.00000 2.09522 A84 3.14185 -0.00000 0.00000 -0.00000 -0.00000 3.14185 A85 3.14202 -0.00000 0.00000 0.00000 0.00000 3.14202 D1 0.00567 -0.00000 0.00000 -0.00000 -0.00000 0.00567 D2 -3.13056 -0.00000 0.00000 -0.00000 -0.00000 -3.13056 D3 -0.00498 0.00000 0.00000 0.00000 0.00000 -0.00498 D4 3.13799 0.00000 0.00000 -0.00000 -0.00000 3.13799 D5 -2.88983 -0.00000 0.00000 -0.00000 -0.00000 -2.88983 D6 -0.81287 0.00000 0.00000 -0.00000 -0.00000 -0.81287 D7 1.30954 0.00000 0.00000 -0.00000 -0.00000 1.30954 D8 3.02678 0.00000 0.00000 -0.00000 -0.00000 3.02678 D9 0.01445 0.00000 0.00000 -0.00000 -0.00000 0.01445 D10 -1.01135 0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00562 D85 0.00360 -0.00000 0.00000 0.00000 0.00000 0.00360 D86 -3.13952 -0.00000 0.00000 0.00000 0.00000 -3.13951 D87 -3.13984 -0.00000 0.00000 -0.00000 -0.00000 -3.13985 D88 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D89 -3.07092 0.00000 0.00000 0.00004 0.00004 -3.07088 D90 0.07037 0.00000 0.00000 0.00004 0.00004 0.07041 D91 0.07259 0.00000 0.00000 0.00005 0.00005 0.07264 D92 -3.06930 0.00000 0.00000 0.00005 0.00005 -3.06926 D93 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D94 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D95 -0.00256 -0.00000 0.00000 -0.00000 -0.00000 -0.00256 D96 3.13805 0.00000 0.00000 0.00000 0.00000 3.13805 D97 3.13969 -0.00000 0.00000 0.00000 0.00000 3.13969 D98 -0.00092 -0.00000 0.00000 -0.00000 -0.00000 -0.00092 D99 -0.00202 -0.00000 0.00000 -0.00000 -0.00000 -0.00202 D100 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 D101 -3.13963 0.00000 0.00000 0.00000 0.00000 -3.13963 D102 0.00728 0.00000 0.00000 0.00000 0.00000 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-0.00000 -0.00120 D121 0.00059 -0.00000 0.00000 0.00000 0.00000 0.00059 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D124 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000203 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-6.280147D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746895 -1.564134 2.599604 2 9 0 -3.557590 -0.955804 1.729737 3 9 0 -6.923194 -0.957235 -1.512981 4 8 0 -0.782838 0.323477 -1.210054 5 7 0 -2.190900 1.985917 0.815880 6 7 0 1.565309 -1.041175 0.233482 7 7 0 -1.983114 2.729345 -0.291915 8 7 0 -3.806824 3.454480 0.811441 9 7 0 8.667531 0.760227 -1.745542 10 6 0 -1.504055 -0.181389 -0.113204 11 6 0 -0.862955 -1.542768 0.272723 12 6 0 -1.381217 0.814033 1.059957 13 6 0 -2.968623 -0.393990 -0.487099 14 6 0 -0.774575 -2.470501 -0.935675 15 6 0 0.493555 -1.360724 0.886912 16 6 0 -3.929621 -0.773396 0.442844 17 6 0 -3.407213 -0.212904 -1.795949 18 6 0 2.658498 -0.932432 1.061721 19 6 0 -5.260531 -0.969392 0.133600 20 6 0 -4.733926 -0.399051 -2.159552 21 6 0 -3.286711 2.421443 1.449931 22 6 0 2.399191 -1.179558 2.382593 23 6 0 -5.637088 -0.774508 -1.183087 24 6 0 3.955956 -0.572925 0.480370 25 6 0 -2.977223 3.597039 -0.246701 26 6 0 5.120943 -0.527813 1.253861 27 6 0 4.037530 -0.266525 -0.881949 28 6 0 6.333095 -0.184608 0.687814 29 6 0 5.244975 0.077298 -1.459717 30 6 0 6.401462 0.120428 -0.675831 31 6 0 7.651549 0.473558 -1.265736 32 1 0 -1.516168 -1.984540 1.025812 33 1 0 -0.338947 1.115954 1.145647 34 1 0 -1.705545 0.376916 1.999105 35 1 0 -0.101742 -2.047479 -1.677233 36 1 0 -1.756316 -2.606976 -1.385999 37 1 0 -0.393783 -3.444137 -0.632772 38 1 0 -1.027182 1.259507 -1.300508 39 1 0 -2.679513 0.075279 -2.539578 40 1 0 -5.971723 -1.259385 0.891298 41 1 0 -5.066857 -0.257699 -3.176753 42 1 0 -3.654080 1.967724 2.355112 43 1 0 3.073914 -1.158355 3.220855 44 1 0 -3.099282 4.356412 -1.000704 45 1 0 5.085778 -0.767000 2.307092 46 1 0 3.137991 -0.301463 -1.477860 47 1 0 7.227704 -0.153416 1.292439 48 1 0 5.299057 0.313065 -2.512645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433432 0.000000 3 F 8.724216 4.673598 0.000000 4 O 4.518479 4.240068 6.279806 0.000000 5 N 4.941171 3.369970 6.039896 2.975022 0.000000 6 N 2.557699 5.337617 8.666710 3.075690 4.859175 7 N 5.852161 4.488472 6.283810 2.841099 1.350211 8 N 7.008593 4.511762 5.880300 4.799387 2.183554 9 N 9.328420 12.824816 15.686761 9.475599 11.223579 10 C 3.786567 2.865861 5.650521 1.406457 2.456048 11 C 2.829567 3.119050 6.344927 2.384935 3.809210 12 C 3.543311 2.884013 6.361676 2.398260 1.445155 13 C 4.970116 2.361542 4.124113 2.411447 2.822511 14 C 3.954058 4.140520 6.358363 2.807430 4.993354 15 C 1.743236 4.157654 7.805796 2.977076 4.290845 16 C 5.210248 1.351953 3.580576 3.719872 3.282700 17 C 6.197042 3.606241 3.605027 2.741956 3.624346 18 C 2.533447 6.251922 9.921619 4.310576 5.665144 19 C 6.521048 2.334063 2.340048 4.850428 4.315321 20 C 7.351624 4.101257 2.350004 4.127310 4.583476 21 C 5.785892 3.399628 5.780858 4.212643 1.338844 22 C 1.710285 5.996626 10.106027 5.029069 5.791697 23 C 7.462406 3.583536 1.340257 4.976950 4.846857 24 C 3.971362 7.626328 11.066935 5.110503 6.666639 25 C 6.971959 4.997151 6.157562 4.057041 2.084010 26 C 4.692258 8.702101 12.365317 6.453698 7.744270 27 C 4.963193 8.061133 11.000580 4.867413 6.837358 28 C 6.063304 9.975268 13.459927 7.382178 8.796935 29 C 6.277349 9.419398 12.212184 6.038002 8.007085 30 C 6.748359 10.301832 13.394351 7.206996 8.918180 31 C 8.171126 11.690198 14.646892 8.435907 10.173208 32 H 2.788372 2.391905 6.061085 3.296030 4.032848 33 H 3.236652 3.872081 7.397211 2.524756 2.072514 34 H 3.184766 2.297558 6.429508 3.339603 2.055353 35 H 4.386928 4.974141 6.909980 2.510693 5.181552 36 H 4.820644 3.959642 5.425349 3.092922 5.111928 37 H 3.909451 4.667218 7.042206 3.831388 5.900315 38 H 5.131391 4.526914 6.302543 0.971617 2.522104 39 H 6.390551 4.478974 4.486515 2.329508 3.892092 40 H 6.939093 2.573554 2.603296 5.817702 4.983201 41 H 8.298963 5.180626 2.589107 4.749577 5.407963 42 H 5.648219 2.991224 5.848473 4.863948 2.123785 43 H 2.442464 6.800096 11.063084 6.058327 6.587004 44 H 7.925160 5.990409 6.566549 4.655567 3.121599 45 H 4.421187 8.664686 12.603355 6.928212 7.921636 46 H 4.892585 7.453029 10.082595 3.979343 6.236219 47 H 6.760155 10.823937 14.448683 8.405872 9.670261 48 H 7.097968 9.901921 12.328683 6.219832 8.365224 6 7 8 9 10 6 N 0.000000 7 N 5.204245 0.000000 8 N 7.028853 2.251474 0.000000 9 N 7.589673 10.928252 13.015633 0.000000 10 C 3.206309 2.955302 4.401961 10.344676 0.000000 11 C 2.479839 4.452474 5.824867 10.010361 1.553481 12 C 3.578669 2.420384 3.594064 10.433171 1.543458 13 C 4.636230 3.280938 4.147230 11.760781 1.526420 14 C 2.980765 5.377118 6.881305 10.012335 2.539416 15 C 1.295276 4.924651 6.456404 8.845458 2.526165 16 C 5.505434 4.074059 4.245690 12.877472 2.557936 17 C 5.434207 3.598196 4.517508 12.113999 2.540598 18 C 1.375815 6.065105 7.817162 6.845020 4.389915 19 C 6.826949 4.960160 4.705676 14.160285 3.846164 20 C 6.768995 4.565293 4.953385 13.457874 3.829750 21 C 6.083714 2.197315 1.321118 12.484974 3.520794 22 C 2.309369 6.452682 7.903003 7.752184 4.739269 23 C 7.345223 5.140302 5.021190 14.397704 4.310267 24 C 2.448551 6.839149 8.751592 5.378747 5.506119 25 C 6.509854 1.320299 1.352119 12.078672 4.057655 26 C 3.734602 7.966563 9.785675 4.820140 6.773439 27 C 2.820664 6.750669 8.845753 4.820469 5.595300 28 C 4.865378 8.866245 10.773867 3.501932 7.877979 29 C 4.202124 7.787322 9.924646 3.501710 6.886902 30 C 5.056139 8.789480 10.841448 2.586251 7.931257 31 C 6.448596 9.943019 12.020603 1.159574 9.251074 32 H 3.318618 4.916824 5.905591 10.905131 2.132806 33 H 3.018517 2.715308 4.196019 9.465842 2.150647 34 H 3.978303 3.295412 3.911180 11.034945 2.194118 35 H 2.728101 5.317586 7.084680 9.208041 2.809797 36 H 4.013433 5.452044 6.765692 10.960105 2.750839 37 H 3.219109 6.383889 7.831062 10.050987 3.485424 38 H 3.790418 2.022743 4.123669 9.717757 1.926987 39 H 5.191805 3.546975 4.890722 11.395396 2.708296 40 H 7.568830 5.763590 5.187841 15.011313 4.704377 41 H 7.498610 5.172446 5.592285 13.846225 4.699437 42 H 6.387238 3.221637 2.148650 13.042067 3.915850 43 H 3.348734 7.281984 8.627172 7.722344 5.747018 44 H 7.239860 2.096559 2.144286 12.326606 4.891221 45 H 4.094964 8.303523 9.956719 5.620073 7.044620 46 H 2.439096 6.067782 8.220612 5.636901 4.839968 47 H 5.828569 9.780575 11.619341 3.483845 8.844220 48 H 4.828670 7.987495 10.189952 3.483535 7.230777 11 12 13 14 15 11 C 0.000000 12 C 2.538276 0.000000 13 C 2.516120 2.524394 0.000000 14 C 1.526016 3.890852 3.054008 0.000000 15 C 1.500162 2.876505 3.848267 2.482253 0.000000 16 C 3.166279 3.065147 1.390058 3.838594 4.484043 17 C 3.538530 3.649036 1.392207 3.573178 4.871471 18 C 3.660007 4.401072 5.861165 4.259253 2.213813 19 C 4.436981 4.368962 2.443194 4.849792 5.816367 20 C 4.712586 4.803902 2.431752 4.633060 6.126362 21 C 4.793265 2.523243 3.432191 5.994420 5.377006 22 C 3.901931 4.473841 6.137237 4.769720 2.429266 23 C 5.049946 5.066276 2.783863 5.155738 6.497178 24 C 4.919919 5.544816 6.994127 5.289981 3.574090 25 C 5.581895 3.464060 3.998272 6.491640 6.157174 26 C 6.148154 6.642005 8.275865 6.582191 4.716049 27 C 5.193921 5.856742 7.018429 5.293085 4.109246 28 C 7.334850 7.787578 9.377964 7.640680 5.960127 29 C 6.552310 7.127268 8.284401 6.557506 5.490953 30 C 7.512504 8.004007 9.386093 7.633868 6.288032 31 C 8.884211 9.333575 10.683959 8.931740 7.696452 32 H 1.090410 2.802034 2.632181 2.152568 2.108892 33 H 2.846996 1.088497 3.443979 4.169453 2.625632 34 H 2.715795 1.085477 2.893246 4.193736 3.015362 35 H 2.153254 4.161432 3.517023 1.086995 2.720450 36 H 2.163791 4.222168 2.678622 1.088683 3.432373 37 H 2.157602 4.687470 3.994298 1.088449 2.727162 38 H 3.217883 2.428081 2.676729 3.756311 3.736717 39 H 3.718467 3.897176 2.125198 3.561220 4.885826 40 H 5.153878 5.039867 3.415772 5.640477 6.466073 41 H 5.587761 5.716840 3.414000 5.323777 6.974827 42 H 4.944722 2.859080 3.758419 6.230463 5.516979 43 H 4.933376 5.329915 7.130599 5.814580 3.485183 44 H 6.436078 4.443705 4.779872 7.212159 7.011221 45 H 6.334658 6.773259 8.533465 6.910947 4.843339 46 H 4.540148 5.301706 6.187156 4.506313 3.702326 47 H 8.272175 8.666229 10.353247 8.623795 6.853525 48 H 7.012331 7.592135 8.541505 6.864698 6.119756 16 17 18 19 20 16 C 0.000000 17 C 2.366274 0.000000 18 C 6.619034 6.743652 0.000000 19 C 1.380351 2.780327 7.973318 0.000000 20 C 2.749455 1.388173 8.081400 2.420981 0.000000 21 C 3.410947 4.182110 6.837009 4.138413 4.803955 22 C 6.631852 7.218654 1.368580 7.985830 8.492445 23 C 2.357773 2.379777 8.595396 1.383271 1.382083 24 C 7.888214 7.715407 1.466497 9.231526 9.083692 25 C 4.525841 4.135303 7.347749 5.119612 4.765893 26 C 9.090148 9.062558 2.502853 10.451076 10.430073 27 C 8.092435 7.500832 2.474473 9.379729 8.865003 28 C 10.282510 10.052038 3.768516 11.633366 11.429454 29 C 9.408328 8.663581 3.750610 10.677073 10.014746 30 C 10.429844 9.878051 4.258801 11.740740 11.245806 31 C 11.772750 11.092727 5.685458 13.067596 12.448307 32 H 2.762513 3.831068 4.305352 3.980807 4.797320 33 H 4.117830 4.453438 3.631474 5.440120 5.703983 34 H 2.948166 4.200714 4.651661 4.234452 5.202657 35 H 4.557486 3.782314 4.045259 5.572656 4.940352 36 H 3.380819 2.936853 5.318459 4.155766 3.786751 37 H 4.559821 4.568874 4.300742 5.513341 5.517286 38 H 3.949193 2.842183 4.895810 4.994587 4.150750 39 H 3.343331 1.079621 6.517606 3.859906 2.142434 40 H 2.146503 3.859162 8.638093 1.078886 3.402940 41 H 3.828933 2.159408 8.837479 3.391526 1.079593 42 H 3.353570 4.695465 7.066286 4.017767 5.210555 43 H 7.544207 8.250286 2.210310 8.889873 9.512502 44 H 5.393350 4.648213 8.085635 5.858484 5.160370 45 H 9.206133 9.448432 2.733131 10.574079 10.794113 46 H 7.339139 6.553527 2.660359 8.577768 7.901981 47 H 11.206788 11.074436 4.640877 12.568403 12.452195 48 H 9.751093 8.751540 4.615183 10.961397 10.064419 21 22 23 24 25 21 C 0.000000 22 C 6.794597 0.000000 23 C 4.761424 8.801131 0.000000 24 C 7.896994 2.531792 9.738286 0.000000 25 C 2.087192 7.657342 5.202127 8.123189 0.000000 26 C 8.912082 3.017738 11.033350 1.399114 9.211210 27 C 8.142932 3.764973 9.692624 1.398731 8.033519 28 C 9.995648 4.397477 12.129860 2.417563 10.092382 29 C 9.314007 4.943836 10.918855 2.418325 9.025770 30 C 10.182054 5.202124 12.082421 2.792497 10.011529 31 C 11.437423 6.605328 13.347373 4.219173 11.124988 32 H 4.767325 4.221243 4.829637 5.677526 5.908299 33 H 3.238241 3.781112 6.088280 4.662735 3.880066 34 H 2.642304 4.406646 5.187403 5.938126 4.126742 35 H 6.316205 4.846662 5.701288 4.826434 6.494258 36 H 5.972404 5.788613 4.296453 6.344347 6.424828 37 H 6.863798 4.692701 5.909485 5.329462 7.510085 38 H 3.744393 5.590555 5.040063 5.600089 3.221369 39 H 4.667907 7.183009 3.362953 7.319132 4.212921 40 H 4.590192 8.503089 2.156423 9.959864 5.817812 41 H 5.634974 9.354037 2.137044 9.740896 5.273593 42 H 1.077114 6.822626 4.896020 8.239065 3.143602 43 H 7.510571 1.076283 9.768501 2.937854 8.441207 44 H 3.128074 8.504521 5.727134 8.733174 1.077063 45 H 8.999970 2.719128 11.276580 2.156636 9.517283 46 H 7.567230 4.027403 8.792762 2.139492 7.355944 47 H 10.826247 5.055288 13.115519 3.397025 10.980682 48 H 9.688276 5.882219 11.070222 3.398094 9.187807 26 27 28 29 30 26 C 0.000000 27 C 2.409095 0.000000 28 C 1.381126 2.782172 0.000000 29 C 2.782993 1.382010 2.421670 0.000000 30 C 2.404923 2.404244 1.399017 1.397783 0.000000 31 C 3.708784 3.708928 2.447011 2.446681 1.426677 32 H 6.798920 6.118390 8.060082 7.492803 8.367517 33 H 5.702989 5.017564 6.813017 6.248753 7.052798 34 H 6.926389 6.457353 8.164222 7.769359 8.540763 35 H 6.178765 4.575789 7.104284 5.757549 6.927791 36 H 7.654311 6.269005 8.695236 7.498589 8.630898 37 H 6.517402 5.458557 7.590741 6.699249 7.673547 38 H 6.893385 5.306155 7.759675 6.384585 7.541384 39 H 8.694885 6.926993 9.576570 7.997726 9.270366 40 H 11.122675 10.213487 12.353343 11.538124 12.548127 41 H 11.112811 9.389146 12.037405 10.459174 11.743931 42 H 9.189205 8.638941 10.351621 9.865080 10.663632 43 H 2.908088 4.307774 4.241077 5.305478 5.281290 44 H 9.823992 8.504102 10.603852 9.388724 10.407365 45 H 1.080621 3.394007 2.125333 3.863552 3.378814 46 H 3.383140 1.079584 3.861669 2.140835 3.386959 47 H 2.140117 3.862378 1.080218 3.399824 2.152151 48 H 3.863337 2.141622 3.399978 1.080356 2.150882 31 32 33 34 35 31 C 0.000000 32 H 9.764245 0.000000 33 H 8.371109 3.318626 0.000000 34 H 9.910789 2.561179 1.772613 0.000000 35 H 8.163239 3.051395 4.246437 4.686719 0.000000 36 H 9.900105 2.502384 4.719998 4.512772 1.770725 37 H 8.970861 2.478119 4.894917 4.821612 1.768287 38 H 8.714316 4.021780 2.545182 3.482325 3.454637 39 H 10.416916 4.278812 4.488000 4.651800 3.448861 40 H 13.901418 4.516183 6.118423 4.701594 6.455627 41 H 12.881948 5.766361 6.551580 6.204084 5.486733 42 H 11.964962 4.685947 3.630210 2.540512 6.708261 43 H 6.614180 5.154576 4.596367 5.166523 5.904795 44 H 11.433599 6.842564 4.767268 5.174722 7.103010 45 H 4.570259 6.834455 5.858507 6.893872 6.665196 46 H 4.584525 5.546379 4.580498 6.000777 3.685673 47 H 2.667770 8.937528 7.673790 8.976835 8.131863 48 H 2.667351 8.015421 6.768665 8.332132 5.953042 36 37 38 39 40 36 H 0.000000 37 H 1.767678 0.000000 38 H 3.935561 4.792842 0.000000 39 H 3.062276 4.609421 2.380733 0.000000 40 H 4.977122 6.181371 5.966349 4.938713 0.000000 41 H 4.436844 6.201842 4.705442 2.493247 4.286163 42 H 6.206875 6.988936 4.556942 5.337520 4.234201 43 H 6.830280 5.665701 6.565651 8.234462 9.341338 44 H 7.102168 8.264603 3.738221 4.568636 6.585421 45 H 7.989911 6.770188 7.381720 9.192355 11.158640 46 H 5.410921 4.802499 4.451601 5.925582 9.461364 47 H 9.690541 8.521874 8.767147 10.624952 13.251753 48 H 7.718436 7.075233 6.510479 7.982158 11.878128 41 42 43 44 45 41 H 0.000000 42 H 6.127804 0.000000 43 H 10.392917 7.469122 0.000000 44 H 5.467775 4.156336 9.292070 0.000000 45 H 11.550235 9.157846 2.244040 10.207158 0.000000 46 H 8.379002 8.122383 4.776641 7.799170 4.282110 47 H 13.082078 11.137402 4.688567 11.499726 2.448235 48 H 10.402835 10.324322 6.323715 9.442814 4.943875 46 47 48 46 H 0.000000 47 H 4.941885 0.000000 48 H 2.473587 4.291381 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900895 0.0620267 0.0603177 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3738406638 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3340247765 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125083.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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 730. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3447 796. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 238. Iteration 1 A^-1*A deviation from orthogonality is 4.22D-15 for 3632 238. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55927188 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 0.000000541 -0.000003268 -0.000002056 2 9 0.000000387 -0.000003338 -0.000000827 3 9 0.000000136 0.000000034 -0.000000525 4 8 -0.000000221 0.000001403 0.000000597 5 7 -0.000000694 -0.000001725 0.000003312 6 7 0.000000168 0.000000095 -0.000001213 7 7 -0.000000646 -0.000000204 0.000003676 8 7 -0.000000718 -0.000002456 0.000005224 9 7 -0.000000581 0.000004759 0.000000439 10 6 0.000000015 -0.000000399 0.000000084 11 6 0.000000410 -0.000000527 -0.000001797 12 6 -0.000000100 -0.000001865 0.000001341 13 6 0.000000003 -0.000000197 -0.000000121 14 6 0.000000613 0.000000987 -0.000003124 15 6 0.000000673 -0.000000989 -0.000001836 16 6 0.000000112 -0.000001738 -0.000000574 17 6 -0.000000070 0.000001424 0.000000190 18 6 0.000000164 -0.000000659 -0.000001546 19 6 0.000000344 -0.000001671 -0.000000720 20 6 -0.000000207 0.000001488 0.000000024 21 6 -0.000000694 -0.000002839 0.000003556 22 6 0.000000567 -0.000002521 -0.000001492 23 6 0.000000105 -0.000000060 -0.000000343 24 6 0.000000275 0.000000492 -0.000001018 25 6 -0.000001298 -0.000000351 0.000005211 26 6 0.000000241 -0.000000179 -0.000001027 27 6 -0.000000051 0.000002321 -0.000000680 28 6 0.000000006 0.000000875 -0.000000524 29 6 -0.000000277 0.000003380 -0.000000184 30 6 -0.000000253 0.000002725 -0.000000356 31 6 0.000000136 0.000003966 -0.000000078 32 1 0.000000655 -0.000001826 -0.000002369 33 1 -0.000000239 -0.000001616 0.000001645 34 1 0.000000037 -0.000003153 0.000000723 35 1 0.000000387 0.000002191 -0.000002554 36 1 0.000000594 0.000001330 -0.000003187 37 1 0.000000893 0.000000736 -0.000004431 38 1 -0.000000510 0.000001479 0.000001890 39 1 -0.000000245 0.000002620 0.000000459 40 1 0.000000434 -0.000002902 -0.000001029 41 1 -0.000000253 0.000002783 0.000000224 42 1 -0.000000353 -0.000004124 0.000002992 43 1 0.000000633 -0.000003386 -0.000001650 44 1 -0.000001339 0.000000452 0.000006169 45 1 0.000000397 -0.000001597 -0.000001319 46 1 -0.000000041 0.000002830 -0.000000518 47 1 0.000000179 0.000000383 -0.000000701 48 1 -0.000000315 0.000004835 0.000000042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006169 RMS 0.000001821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000267 RMS 0.000000065 Search for a local minimum. Step number 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= 2.27D-11 DEPred=-6.28D-12 R=-3.62D+00 Trust test=-3.62D+00 RLast= 9.32D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00134 0.00204 0.00349 0.00405 0.00641 Eigenvalues --- 0.00865 0.00987 0.01327 0.01494 0.01607 Eigenvalues --- 0.01808 0.01878 0.01978 0.02123 0.02134 Eigenvalues --- 0.02181 0.02187 0.02202 0.02232 0.02238 Eigenvalues --- 0.02246 0.02253 0.02257 0.02287 0.02296 Eigenvalues --- 0.02309 0.02317 0.02322 0.02335 0.02515 Eigenvalues --- 0.02548 0.02678 0.03241 0.03346 0.04062 Eigenvalues --- 0.04908 0.05049 0.05270 0.05464 0.05671 Eigenvalues --- 0.05740 0.05746 0.06028 0.06580 0.06752 Eigenvalues --- 0.07629 0.08357 0.08618 0.09426 0.12518 Eigenvalues --- 0.14552 0.15363 0.15536 0.15991 0.15996 Eigenvalues --- 0.15999 0.16004 0.16006 0.16012 0.16020 Eigenvalues --- 0.16027 0.16076 0.16111 0.16538 0.17400 Eigenvalues --- 0.18150 0.20123 0.20675 0.21911 0.22237 Eigenvalues --- 0.22407 0.22851 0.23171 0.23992 0.24117 Eigenvalues --- 0.24284 0.24757 0.24822 0.24975 0.25066 Eigenvalues --- 0.25240 0.25896 0.26742 0.27178 0.27965 Eigenvalues --- 0.28689 0.29501 0.30094 0.30930 0.32410 Eigenvalues --- 0.33339 0.33906 0.34267 0.34808 0.34970 Eigenvalues --- 0.35040 0.35066 0.35363 0.35560 0.35888 Eigenvalues --- 0.35941 0.35951 0.36000 0.36028 0.36074 Eigenvalues --- 0.36154 0.36394 0.36522 0.36553 0.37087 Eigenvalues --- 0.37702 0.41755 0.42441 0.42841 0.43156 Eigenvalues --- 0.43558 0.44850 0.45623 0.46533 0.47045 Eigenvalues --- 0.47307 0.47557 0.48017 0.48321 0.48416 Eigenvalues --- 0.48747 0.49959 0.50509 0.51483 0.53053 Eigenvalues --- 0.53540 0.53948 0.56246 0.57046 0.62017 Eigenvalues --- 0.65252 0.66619 1.28792 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-6.67074309D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.26244 0.73756 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002238 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29424 -0.00000 -0.00000 -0.00000 -0.00000 3.29424 R2 3.23197 0.00000 -0.00000 0.00000 0.00000 3.23197 R3 2.55482 -0.00000 -0.00000 -0.00000 -0.00000 2.55482 R4 2.53272 -0.00000 -0.00000 0.00000 -0.00000 2.53272 R5 2.65782 0.00000 0.00000 0.00000 0.00000 2.65782 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55153 0.00000 0.00000 0.00000 0.00000 2.55153 R8 2.73095 -0.00000 -0.00000 0.00000 -0.00000 2.73095 R9 2.53005 -0.00000 -0.00000 -0.00000 -0.00000 2.53005 R10 2.44772 -0.00000 -0.00000 -0.00000 -0.00000 2.44772 R11 2.59991 -0.00000 0.00000 -0.00000 0.00000 2.59991 R12 2.49500 0.00000 0.00000 0.00000 0.00000 2.49500 R13 2.49655 -0.00000 -0.00000 -0.00000 -0.00000 2.49655 R14 2.55513 -0.00000 -0.00000 -0.00000 -0.00000 2.55513 R15 2.19128 -0.00000 -0.00000 -0.00000 -0.00000 2.19128 R16 2.93565 -0.00000 -0.00000 -0.00000 -0.00000 2.93565 R17 2.91671 -0.00000 -0.00000 0.00000 -0.00000 2.91671 R18 2.88452 0.00000 0.00000 0.00000 0.00000 2.88452 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83490 0.00000 0.00000 0.00000 0.00000 2.83490 R21 2.06058 -0.00000 0.00000 0.00000 0.00000 2.06058 R22 2.05696 0.00000 -0.00000 0.00000 0.00000 2.05696 R23 2.05125 -0.00000 -0.00000 0.00000 -0.00000 2.05125 R24 2.62683 0.00000 0.00000 0.00000 0.00000 2.62683 R25 2.63089 0.00000 -0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 -0.00000 -0.00000 0.00000 -0.00000 2.05412 R27 2.05731 0.00000 0.00000 0.00000 0.00000 2.05731 R28 2.05687 -0.00000 -0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 -0.00000 -0.00000 -0.00000 2.60848 R30 2.62327 0.00000 0.00000 0.00000 0.00000 2.62327 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58624 0.00000 0.00000 0.00000 0.00000 2.58624 R33 2.77128 0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61400 -0.00000 0.00000 0.00000 0.00000 2.61400 R35 2.03880 -0.00000 -0.00000 0.00000 -0.00000 2.03880 R36 2.61176 -0.00000 -0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03545 -0.00000 -0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 0.00000 -0.00000 0.00000 -0.00000 2.03388 R40 2.64394 0.00000 0.00000 -0.00000 0.00000 2.64394 R41 2.64322 0.00000 0.00000 0.00000 0.00000 2.64322 R42 2.03535 0.00000 0.00000 -0.00000 0.00000 2.03536 R43 2.60995 -0.00000 -0.00000 -0.00000 -0.00000 2.60995 R44 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R45 2.61162 -0.00000 0.00000 -0.00000 0.00000 2.61162 R46 2.04012 -0.00000 -0.00000 -0.00000 -0.00000 2.04012 R47 2.64376 0.00000 -0.00000 0.00000 0.00000 2.64376 R48 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64143 0.00000 -0.00000 0.00000 -0.00000 2.64143 R50 2.04158 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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=-2.306139D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746893 -1.564134 2.599597 2 9 0 -3.557588 -0.955815 1.729734 3 9 0 -6.923197 -0.957230 -1.512979 4 8 0 -0.782841 0.323483 -1.210055 5 7 0 -2.190902 1.985914 0.815888 6 7 0 1.565310 -1.041175 0.233476 7 7 0 -1.983119 2.729346 -0.291905 8 7 0 -3.806826 3.454477 0.811458 9 7 0 8.667539 0.760214 -1.745538 10 6 0 -1.504056 -0.181387 -0.113206 11 6 0 -0.862954 -1.542768 0.272714 12 6 0 -1.381217 0.814030 1.059959 13 6 0 -2.968625 -0.393989 -0.487101 14 6 0 -0.774574 -2.470495 -0.935688 15 6 0 0.493555 -1.360725 0.886904 16 6 0 -3.929622 -0.773400 0.442842 17 6 0 -3.407217 -0.212896 -1.795948 18 6 0 2.658497 -0.932431 1.061717 19 6 0 -5.260532 -0.969395 0.133599 20 6 0 -4.733930 -0.399041 -2.159551 21 6 0 -3.286711 2.421438 1.449944 22 6 0 2.399189 -1.179557 2.382588 23 6 0 -5.637090 -0.774504 -1.183087 24 6 0 3.955957 -0.572925 0.480367 25 6 0 -2.977228 3.597040 -0.246686 26 6 0 5.120936 -0.527773 1.253870 27 6 0 4.037542 -0.266567 -0.881960 28 6 0 6.333089 -0.184571 0.687824 29 6 0 5.244989 0.077253 -1.459726 30 6 0 6.401467 0.120421 -0.675830 31 6 0 7.651556 0.473548 -1.265733 32 1 0 -1.516167 -1.984544 1.025802 33 1 0 -0.338948 1.115951 1.145650 34 1 0 -1.705545 0.376908 1.999105 35 1 0 -0.101741 -2.047469 -1.677244 36 1 0 -1.756314 -2.606969 -1.386012 37 1 0 -0.393780 -3.444132 -0.632789 38 1 0 -1.027186 1.259514 -1.300504 39 1 0 -2.679517 0.075292 -2.539577 40 1 0 -5.971722 -1.259393 0.891297 41 1 0 -5.066863 -0.257684 -3.176750 42 1 0 -3.654077 1.967716 2.355124 43 1 0 3.073911 -1.158355 3.220851 44 1 0 -3.099290 4.356415 -1.000685 45 1 0 5.085763 -0.766924 2.307108 46 1 0 3.138010 -0.301535 -1.477880 47 1 0 7.227691 -0.153348 1.292458 48 1 0 5.299079 0.312986 -2.512662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433426 0.000000 3 F 8.724213 4.673598 0.000000 4 O 4.518477 4.240069 6.279806 0.000000 5 N 4.941164 3.369972 6.039895 2.975022 0.000000 6 N 2.557699 5.337618 8.666713 3.075693 4.859177 7 N 5.852155 4.488473 6.283807 2.841099 1.350211 8 N 7.008584 4.511765 5.880301 4.799388 2.183554 9 N 9.328421 12.824820 15.686770 9.475609 11.223591 10 C 3.786563 2.865861 5.650521 1.406457 2.456048 11 C 2.829566 3.119050 6.344928 2.384935 3.809210 12 C 3.543304 2.884014 6.361675 2.398260 1.445155 13 C 4.970112 2.361542 4.124113 2.411447 2.822511 14 C 3.954060 4.140519 6.358365 2.807430 4.993354 15 C 1.743236 4.157653 7.805797 2.977076 4.290845 16 C 5.210244 1.351952 3.580576 3.719872 3.282700 17 C 6.197039 3.606241 3.605027 2.741956 3.624345 18 C 2.533447 6.251921 9.921620 4.310578 5.665143 19 C 6.521044 2.334063 2.340048 4.850428 4.315321 20 C 7.351622 4.101258 2.350004 4.127310 4.583475 21 C 5.785883 3.399631 5.780860 4.212644 1.338844 22 C 1.710285 5.996621 10.106026 5.029069 5.791692 23 C 7.462402 3.583536 1.340257 4.976950 4.846857 24 C 3.971362 7.626328 11.066938 5.110507 6.666642 25 C 6.971952 4.997153 6.157560 4.057041 2.084010 26 C 4.692257 8.702094 12.365316 6.453693 7.744251 27 C 4.963194 8.061142 11.000591 4.867433 6.837388 28 C 6.063304 9.975263 13.459928 7.382176 8.796922 29 C 6.277350 9.419408 12.212197 6.038022 8.007115 30 C 6.748360 10.301835 13.394358 7.207005 8.918189 31 C 8.171126 11.690202 14.646901 8.435916 10.173219 32 H 2.788371 2.391904 6.061086 3.296030 4.032849 33 H 3.236645 3.872081 7.397211 2.524756 2.072514 34 H 3.184758 2.297558 6.429507 3.339602 2.055353 35 H 4.386930 4.974141 6.909983 2.510693 5.181552 36 H 4.820646 3.959643 5.425352 3.092921 5.111928 37 H 3.909456 4.667217 7.042209 3.831388 5.900315 38 H 5.131387 4.526915 6.302543 0.971617 2.522104 39 H 6.390549 4.478974 4.486515 2.329508 3.892090 40 H 6.939088 2.573554 2.603296 5.817702 4.983202 41 H 8.298961 5.180626 2.589107 4.749577 5.407961 42 H 5.648209 2.991229 5.848476 4.863949 2.123785 43 H 2.442464 6.800091 11.063082 6.058326 6.586998 44 H 7.925153 5.990410 6.566546 4.655567 3.121599 45 H 4.421186 8.664672 12.603349 6.928199 7.921597 46 H 4.892588 7.453046 10.082611 3.979378 6.236272 47 H 6.760154 10.823928 14.448680 8.405865 9.670236 48 H 7.097969 9.901936 12.328700 6.219860 8.365271 6 7 8 9 10 6 N 0.000000 7 N 5.204249 0.000000 8 N 7.028855 2.251474 0.000000 9 N 7.589674 10.928268 13.015647 0.000000 10 C 3.206311 2.955301 4.401962 10.344683 0.000000 11 C 2.479839 4.452474 5.824868 10.010363 1.553481 12 C 3.578671 2.420384 3.594063 10.433179 1.543458 13 C 4.636232 3.280936 4.147231 11.760789 1.526420 14 C 2.980765 5.377117 6.881306 10.012334 2.539416 15 C 1.295276 4.924651 6.456403 8.845459 2.526165 16 C 5.505435 4.074059 4.245692 12.877478 2.557936 17 C 5.434210 3.598192 4.517508 12.114009 2.540597 18 C 1.375815 6.065106 7.817161 6.845021 4.389916 19 C 6.826950 4.960159 4.705677 14.160292 3.846164 20 C 6.768998 4.565290 4.953385 13.457885 3.829750 21 C 6.083715 2.197316 1.321118 12.484986 3.520795 22 C 2.309369 6.452678 7.902996 7.752184 4.739267 23 C 7.345225 5.140299 5.021191 14.397713 4.310267 24 C 2.448551 6.839154 8.751594 5.378747 5.506121 25 C 6.509857 1.320299 1.352119 12.078689 4.057655 26 C 3.734603 7.966545 9.785652 4.820140 6.773433 27 C 2.820664 6.750705 8.845787 4.820469 5.595315 28 C 4.865379 8.866233 10.773850 3.501932 7.877976 29 C 4.202124 7.787358 9.924681 3.501710 6.886916 30 C 5.056140 8.789492 10.841458 2.586251 7.931263 31 C 6.448597 9.943034 12.020615 1.159574 9.251081 32 H 3.318618 4.916824 5.905592 10.905131 2.132806 33 H 3.018518 2.715309 4.196018 9.465850 2.150647 34 H 3.978303 3.295412 3.911179 11.034951 2.194117 35 H 2.728102 5.317585 7.084681 9.208042 2.809797 36 H 4.013433 5.452043 6.765693 10.960105 2.750839 37 H 3.219108 6.383888 7.831063 10.050983 3.485424 38 H 3.790422 2.022742 4.123669 9.717770 1.926987 39 H 5.191809 3.546971 4.890721 11.395408 2.708296 40 H 7.568831 5.763589 5.187843 15.011318 4.704377 41 H 7.498614 5.172442 5.592284 13.846237 4.699438 42 H 6.387239 3.221637 2.148650 13.042075 3.915852 43 H 3.348734 7.281980 8.627163 7.722345 5.747016 44 H 7.239863 2.096559 2.144286 12.326627 4.891221 45 H 4.094966 8.303485 9.956673 5.620073 7.044607 46 H 2.439096 6.067844 8.220671 5.636901 4.839994 47 H 5.828571 9.780550 11.619309 3.483845 8.844212 48 H 4.828670 7.987551 10.190008 3.483535 7.230798 11 12 13 14 15 11 C 0.000000 12 C 2.538276 0.000000 13 C 2.516120 2.524394 0.000000 14 C 1.526016 3.890852 3.054009 0.000000 15 C 1.500162 2.876505 3.848267 2.482254 0.000000 16 C 3.166279 3.065147 1.390058 3.838594 4.484042 17 C 3.538531 3.649035 1.392207 3.573180 4.871471 18 C 3.660008 4.401071 5.861165 4.259254 2.213813 19 C 4.436981 4.368962 2.443194 4.849793 5.816367 20 C 4.712587 4.803901 2.431752 4.633062 6.126363 21 C 4.793265 2.523243 3.432192 5.994421 5.377005 22 C 3.901931 4.473836 6.137235 4.769722 2.429266 23 C 5.049947 5.066275 2.783863 5.155740 6.497179 24 C 4.919920 5.544818 6.994129 5.289981 3.574091 25 C 5.581895 3.464060 3.998272 6.491640 6.157174 26 C 6.148156 6.641990 8.275861 6.582201 4.716050 27 C 5.193922 5.856765 7.018442 5.293075 4.109246 28 C 7.334852 7.787568 9.377963 7.640688 5.960128 29 C 6.552311 7.127290 8.284414 6.557497 5.490954 30 C 7.512506 8.004014 9.386099 7.633868 6.288033 31 C 8.884213 9.333583 10.683966 8.931740 7.696453 32 H 1.090410 2.802034 2.632181 2.152568 2.108892 33 H 2.846996 1.088497 3.443979 4.169453 2.625631 34 H 2.715794 1.085477 2.893246 4.193736 3.015360 35 H 2.153254 4.161431 3.517024 1.086995 2.720450 36 H 2.163790 4.222168 2.678623 1.088683 3.432373 37 H 2.157602 4.687469 3.994299 1.088448 2.727163 38 H 3.217883 2.428081 2.676729 3.756311 3.736718 39 H 3.718468 3.897175 2.125198 3.561222 4.885827 40 H 5.153878 5.039867 3.415772 5.640478 6.466073 41 H 5.587763 5.716840 3.414000 5.323780 6.974828 42 H 4.944724 2.859080 3.758422 6.230466 5.516978 43 H 4.933375 5.329909 7.130596 5.814582 3.485183 44 H 6.436078 4.443706 4.779872 7.212159 7.011221 45 H 6.334660 6.773229 8.533454 6.910964 4.843340 46 H 4.540148 5.301747 6.187178 4.506292 3.702327 47 H 8.272177 8.666209 10.353241 8.623807 6.853526 48 H 7.012332 7.592169 8.541525 6.864683 6.119756 16 17 18 19 20 16 C 0.000000 17 C 2.366274 0.000000 18 C 6.619034 6.743654 0.000000 19 C 1.380350 2.780327 7.973317 0.000000 20 C 2.749455 1.388173 8.081402 2.420981 0.000000 21 C 3.410949 4.182111 6.837006 4.138415 4.803956 22 C 6.631849 7.218653 1.368581 7.985827 8.492444 23 C 2.357773 2.379777 8.595397 1.383271 1.382083 24 C 7.888216 7.715411 1.466497 9.231528 9.083696 25 C 4.525841 4.135301 7.347749 5.119611 4.765891 26 C 9.090143 9.062557 2.502853 10.451072 10.430072 27 C 8.092446 7.500846 2.474474 9.379739 8.865016 28 C 10.282508 10.052039 3.768516 11.633364 11.429455 29 C 9.408340 8.663596 3.750610 10.677084 10.014761 30 C 10.429849 9.878059 4.258802 11.740745 11.245814 31 C 11.772756 11.092736 5.685458 13.067602 12.448317 32 H 2.762513 3.831068 4.305352 3.980807 4.797321 33 H 4.117830 4.453438 3.631472 5.440120 5.703983 34 H 2.948166 4.200713 4.651658 4.234451 5.202656 35 H 4.557486 3.782317 4.045261 5.572657 4.940355 36 H 3.380820 2.936855 5.318460 4.155767 3.786753 37 H 4.559821 4.568876 4.300743 5.513342 5.517289 38 H 3.949193 2.842183 4.895812 4.994587 4.150749 39 H 3.343331 1.079621 6.517609 3.859906 2.142434 40 H 2.146503 3.859162 8.638092 1.078886 3.402940 41 H 3.828933 2.159408 8.837481 3.391526 1.079593 42 H 3.353575 4.695467 7.066283 4.017772 5.210558 43 H 7.544203 8.250285 2.210310 8.889869 9.512501 44 H 5.393350 4.648211 8.085636 5.858483 5.160367 45 H 9.206122 9.448424 2.733132 10.574069 10.794107 46 H 7.339158 6.553550 2.660360 8.577785 7.902001 47 H 11.206781 11.074433 4.640878 12.568397 12.452193 48 H 9.751111 8.751561 4.615184 10.961413 10.064440 21 22 23 24 25 21 C 0.000000 22 C 6.794589 0.000000 23 C 4.761426 8.801130 0.000000 24 C 7.896995 2.531792 9.738289 0.000000 25 C 2.087192 7.657337 5.202125 8.123193 0.000000 26 C 8.912060 3.017737 11.033348 1.399114 9.211189 27 C 8.142962 3.764974 9.692636 1.398731 8.033557 28 C 9.995632 4.397476 12.129860 2.417564 10.092368 29 C 9.314037 4.943837 10.918867 2.418326 9.025808 30 C 10.182062 5.202124 12.082428 2.792498 10.011541 31 C 11.437433 6.605329 13.347381 4.219174 11.125004 32 H 4.767326 4.221242 4.829637 5.677526 5.908299 33 H 3.238240 3.781107 6.088280 4.662736 3.880067 34 H 2.642304 4.406640 5.187402 5.938127 4.126742 35 H 6.316206 4.846665 5.701291 4.826436 6.494259 36 H 5.972406 5.788614 4.296455 6.344348 6.424828 37 H 6.863799 4.692705 5.909487 5.329462 7.510085 38 H 3.744393 5.590553 5.040063 5.600094 3.221369 39 H 4.667907 7.183009 3.362953 7.319137 4.212919 40 H 4.590194 8.503086 2.156423 9.959865 5.817812 41 H 5.634974 9.354037 2.137044 9.740901 5.273590 42 H 1.077114 6.822618 4.896024 8.239065 3.143602 43 H 7.510562 1.076283 9.768498 2.937854 8.441201 44 H 3.128074 8.504516 5.727131 8.733179 1.077063 45 H 8.999927 2.719125 11.276572 2.156636 9.517240 46 H 7.567282 4.027405 8.792780 2.139492 7.356008 47 H 10.826217 5.055287 13.115516 3.397025 10.980653 48 H 9.688323 5.882221 11.070240 3.398094 9.187868 26 27 28 29 30 26 C 0.000000 27 C 2.409095 0.000000 28 C 1.381126 2.782172 0.000000 29 C 2.782993 1.382010 2.421670 0.000000 30 C 2.404923 2.404244 1.399017 1.397783 0.000000 31 C 3.708784 3.708928 2.447011 2.446681 1.426677 32 H 6.798921 6.118389 8.060083 7.492802 8.367518 33 H 5.702970 5.017592 6.813005 6.248778 7.052805 34 H 6.926374 6.457371 8.164211 7.769377 8.540767 35 H 6.178775 4.575779 7.104293 5.757541 6.927792 36 H 7.654319 6.268997 8.695243 7.498582 8.630899 37 H 6.517417 5.458537 7.590753 6.699231 7.673545 38 H 6.893376 5.306183 7.759670 6.384613 7.541395 39 H 8.694884 6.927009 9.576571 7.997743 9.270376 40 H 11.122670 10.213497 12.353340 11.538134 12.548131 41 H 11.112812 9.389160 12.037407 10.459189 11.743941 42 H 9.189183 8.638967 10.351605 9.865106 10.663637 43 H 2.908085 4.307776 4.241075 5.305479 5.281290 44 H 9.823972 8.504142 10.603838 9.388767 10.407380 45 H 1.080621 3.394007 2.125333 3.863551 3.378814 46 H 3.383140 1.079584 3.861669 2.140835 3.386958 47 H 2.140117 3.862378 1.080218 3.399824 2.152151 48 H 3.863337 2.141622 3.399978 1.080356 2.150882 31 32 33 34 35 31 C 0.000000 32 H 9.764246 0.000000 33 H 8.371117 3.318626 0.000000 34 H 9.910794 2.561179 1.772614 0.000000 35 H 8.163241 3.051395 4.246436 4.686718 0.000000 36 H 9.900105 2.502384 4.719997 4.512772 1.770725 37 H 8.970857 2.478118 4.894917 4.821611 1.768287 38 H 8.714329 4.021780 2.545182 3.482324 3.454637 39 H 10.416927 4.278812 4.487999 4.651798 3.448864 40 H 13.901423 4.516183 6.118423 4.701594 6.455628 41 H 12.881959 5.766362 6.551580 6.204083 5.486736 42 H 11.964970 4.685949 3.630209 2.540512 6.708263 43 H 6.614180 5.154575 4.596361 5.166517 5.904797 44 H 11.433617 6.842565 4.767268 5.174722 7.103010 45 H 4.570259 6.834458 5.858471 6.893843 6.665212 46 H 4.584525 5.546377 4.580547 6.000810 3.685650 47 H 2.667771 8.937530 7.673767 8.976816 8.131876 48 H 2.667351 8.015419 6.768703 8.332160 5.953027 36 37 38 39 40 36 H 0.000000 37 H 1.767678 0.000000 38 H 3.935560 4.792842 0.000000 39 H 3.062277 4.609423 2.380731 0.000000 40 H 4.977123 6.181372 5.966349 4.938713 0.000000 41 H 4.436847 6.201845 4.705441 2.493247 4.286163 42 H 6.206879 6.988938 4.556943 5.337521 4.234206 43 H 6.830282 5.665704 6.565649 8.234462 9.341334 44 H 7.102167 8.264603 3.738221 4.568633 6.585420 45 H 7.989926 6.770217 7.381698 9.192348 11.158629 46 H 5.410903 4.802462 4.451650 5.925607 9.461379 47 H 9.690553 8.521894 8.767134 10.624950 13.251746 48 H 7.718423 7.075204 6.510521 7.982182 11.878143 41 42 43 44 45 41 H 0.000000 42 H 6.127806 0.000000 43 H 10.392916 7.469112 0.000000 44 H 5.467770 4.156336 9.292065 0.000000 45 H 11.550231 9.157803 2.244034 10.207114 0.000000 46 H 8.379022 8.122430 4.776644 7.799238 4.282110 47 H 13.082078 11.137372 4.688564 11.499696 2.448234 48 H 10.402857 10.324364 6.323717 9.442881 4.943874 46 47 48 46 H 0.000000 47 H 4.941885 0.000000 48 H 2.473587 4.291381 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900899 0.0620266 0.0603177 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3736127101 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3337968249 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125083.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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1487. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3569 770. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1487. Iteration 1 A^-1*A deviation from orthogonality is 1.74D-15 for 2249 2034. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55927188 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 0.000000693 -0.000003238 -0.000002015 2 9 0.000000404 -0.000003335 -0.000000802 3 9 0.000000110 0.000000024 -0.000000524 4 8 -0.000000238 0.000001397 0.000000629 5 7 -0.000000410 -0.000001696 0.000002846 6 7 0.000000364 0.000000147 -0.000001442 7 7 -0.000000924 -0.000000175 0.000004027 8 7 -0.000001010 -0.000002076 0.000005012 9 7 -0.000000396 0.000004804 0.000000368 10 6 0.000000005 -0.000000256 0.000000028 11 6 0.000000438 -0.000000629 -0.000001871 12 6 -0.000000194 -0.000001788 0.000001355 13 6 0.000000056 -0.000000206 -0.000000176 14 6 0.000000590 0.000001022 -0.000003093 15 6 0.000000336 -0.000001075 -0.000001673 16 6 0.000000270 -0.000001715 -0.000000533 17 6 -0.000000148 0.000001407 0.000000141 18 6 0.000000415 -0.000000657 -0.000001229 19 6 0.000000212 -0.000001702 -0.000000690 20 6 -0.000000071 0.000001516 0.000000037 21 6 -0.000000583 -0.000002947 0.000003678 22 6 0.000000516 -0.000002485 -0.000001728 23 6 0.000000090 -0.000000039 -0.000000432 24 6 0.000000151 0.000000476 -0.000000964 25 6 -0.000000983 -0.000000609 0.000005176 26 6 0.000000207 -0.000000212 -0.000001065 27 6 -0.000000045 0.000002320 -0.000000537 28 6 0.000000079 0.000000874 -0.000000641 29 6 -0.000000211 0.000003455 -0.000000268 30 6 -0.000000127 0.000002720 -0.000000239 31 6 -0.000000233 0.000003884 0.000000056 32 1 0.000000630 -0.000001813 -0.000002370 33 1 -0.000000250 -0.000001636 0.000001646 34 1 0.000000044 -0.000003161 0.000000791 35 1 0.000000412 0.000002200 -0.000002588 36 1 0.000000595 0.000001338 -0.000003183 37 1 0.000000905 0.000000718 -0.000004417 38 1 -0.000000497 0.000001420 0.000001903 39 1 -0.000000285 0.000002601 0.000000483 40 1 0.000000410 -0.000002906 -0.000001004 41 1 -0.000000239 0.000002769 0.000000248 42 1 -0.000000409 -0.000004208 0.000003130 43 1 0.000000566 -0.000003417 -0.000001712 44 1 -0.000001377 0.000000440 0.000006218 45 1 0.000000405 -0.000001633 -0.000001351 46 1 -0.000000072 0.000002877 -0.000000560 47 1 0.000000134 0.000000332 -0.000000728 48 1 -0.000000337 0.000004875 0.000000065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006218 RMS 0.000001821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000103 RMS 0.000000025 Search for a local minimum. Step number 115 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 115 DE= -3.59D-11 DEPred=-2.31D-11 R= 1.56D+00 Trust test= 1.56D+00 RLast= 7.18D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00114 0.00293 0.00342 0.00397 0.00641 Eigenvalues --- 0.00869 0.00986 0.01299 0.01503 0.01606 Eigenvalues --- 0.01816 0.01878 0.01975 0.02123 0.02134 Eigenvalues --- 0.02181 0.02183 0.02198 0.02233 0.02238 Eigenvalues --- 0.02245 0.02253 0.02256 0.02286 0.02298 Eigenvalues --- 0.02309 0.02316 0.02322 0.02335 0.02513 Eigenvalues --- 0.02546 0.02672 0.03241 0.03338 0.04056 Eigenvalues --- 0.04897 0.05040 0.05253 0.05482 0.05664 Eigenvalues --- 0.05741 0.05752 0.06037 0.06510 0.06748 Eigenvalues --- 0.07611 0.08347 0.08592 0.09406 0.12542 Eigenvalues --- 0.14448 0.15344 0.15529 0.15978 0.15991 Eigenvalues --- 0.15999 0.16003 0.16006 0.16009 0.16015 Eigenvalues --- 0.16026 0.16073 0.16115 0.16585 0.17406 Eigenvalues --- 0.18084 0.20125 0.20665 0.21877 0.22203 Eigenvalues --- 0.22347 0.22802 0.23123 0.23937 0.24055 Eigenvalues --- 0.24252 0.24725 0.24784 0.24978 0.25060 Eigenvalues --- 0.25226 0.25883 0.26586 0.27126 0.27899 Eigenvalues --- 0.28690 0.29497 0.30095 0.30934 0.32301 Eigenvalues --- 0.33301 0.33859 0.34345 0.34801 0.34969 Eigenvalues --- 0.35039 0.35068 0.35377 0.35557 0.35867 Eigenvalues --- 0.35941 0.35949 0.36002 0.36029 0.36072 Eigenvalues --- 0.36153 0.36383 0.36530 0.36541 0.37103 Eigenvalues --- 0.37644 0.41676 0.42457 0.42822 0.43134 Eigenvalues --- 0.43556 0.44765 0.45540 0.46509 0.47026 Eigenvalues --- 0.47244 0.47541 0.47928 0.48287 0.48406 Eigenvalues --- 0.48718 0.49865 0.50535 0.51483 0.52815 Eigenvalues --- 0.53541 0.53920 0.56150 0.57045 0.61947 Eigenvalues --- 0.65233 0.66556 1.28640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-9.82102443D-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: 0.70527 0.29473 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 3.29424 -0.00000 0.00000 0.00000 0.00000 3.29424 R2 3.23197 -0.00000 -0.00000 0.00000 0.00000 3.23197 R3 2.55482 0.00000 0.00000 0.00000 0.00000 2.55482 R4 2.53272 0.00000 0.00000 0.00000 0.00000 2.53272 R5 2.65782 0.00000 -0.00000 0.00000 0.00000 2.65782 R6 1.83609 -0.00000 -0.00000 0.00000 0.00000 1.83609 R7 2.55153 -0.00000 -0.00000 0.00000 0.00000 2.55153 R8 2.73095 -0.00000 0.00000 -0.00000 -0.00000 2.73095 R9 2.53005 0.00000 0.00000 0.00000 0.00000 2.53005 R10 2.44772 0.00000 0.00000 -0.00000 0.00000 2.44772 R11 2.59991 0.00000 -0.00000 -0.00000 -0.00000 2.59991 R12 2.49500 -0.00000 -0.00000 -0.00000 -0.00000 2.49500 R13 2.49655 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-0.00000 -0.00000 3.13805 D97 3.13969 0.00000 0.00000 -0.00000 0.00000 3.13969 D98 -0.00092 -0.00000 0.00000 0.00000 0.00000 -0.00092 D99 -0.00202 -0.00000 -0.00000 0.00000 0.00000 -0.00202 D100 3.14057 -0.00000 -0.00000 0.00000 0.00000 3.14057 D101 -3.13963 -0.00000 0.00000 -0.00000 0.00000 -3.13963 D102 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D103 0.00227 -0.00000 0.00000 -0.00000 0.00000 0.00227 D104 -3.13401 0.00000 0.00000 0.00000 0.00000 -3.13401 D105 3.14046 -0.00000 -0.00000 0.00000 -0.00000 3.14046 D106 0.00048 0.00000 -0.00000 0.00000 -0.00000 0.00048 D107 -0.00142 -0.00000 -0.00000 0.00000 -0.00000 -0.00142 D108 -3.14141 0.00000 -0.00000 0.00000 -0.00000 -3.14141 D109 -0.00169 0.00000 -0.00000 0.00000 -0.00000 -0.00169 D110 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D111 3.13466 -0.00000 -0.00000 -0.00000 -0.00000 3.13466 D112 -0.00406 -0.00000 -0.00000 -0.00000 -0.00000 -0.00406 D113 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 D114 -3.14099 0.00000 0.00000 -0.00000 0.00000 -3.14099 D115 3.13998 -0.00000 0.00000 -0.00000 0.00000 3.13998 D116 -0.00103 -0.00000 0.00000 -0.00000 0.00000 -0.00103 D117 0.00024 -0.00000 -0.00000 0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13897 -0.00000 -0.00000 -0.00000 -0.00000 3.13897 D120 -0.00120 -0.00000 -0.00000 0.00000 -0.00000 -0.00120 D121 0.00059 -0.00000 0.00000 -0.00000 0.00000 0.00059 D122 3.14076 -0.00000 -0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 -0.00000 0.00000 -3.14159 D124 -0.00142 -0.00000 -0.00000 -0.00000 -0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000037 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-2.596087D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746894 -1.564129 2.599600 2 9 0 -3.557589 -0.955815 1.729734 3 9 0 -6.923195 -0.957232 -1.512983 4 8 0 -0.782840 0.323484 -1.210052 5 7 0 -2.190904 1.985915 0.815888 6 7 0 1.565311 -1.041174 0.233478 7 7 0 -1.983119 2.729347 -0.291904 8 7 0 -3.806831 3.454475 0.811453 9 7 0 8.667539 0.760211 -1.745543 10 6 0 -1.504056 -0.181387 -0.113204 11 6 0 -0.862953 -1.542766 0.272718 12 6 0 -1.381219 0.814031 1.059961 13 6 0 -2.968624 -0.393989 -0.487100 14 6 0 -0.774573 -2.470495 -0.935684 15 6 0 0.493556 -1.360722 0.886907 16 6 0 -3.929622 -0.773401 0.442842 17 6 0 -3.407215 -0.212896 -1.795948 18 6 0 2.658498 -0.932429 1.061719 19 6 0 -5.260531 -0.969397 0.133597 20 6 0 -4.733928 -0.399043 -2.159552 21 6 0 -3.286716 2.421437 1.449940 22 6 0 2.399190 -1.179553 2.382590 23 6 0 -5.637088 -0.774506 -1.183089 24 6 0 3.955958 -0.572925 0.480368 25 6 0 -2.977229 3.597039 -0.246688 26 6 0 5.120939 -0.527783 1.253867 27 6 0 4.037540 -0.266558 -0.881958 28 6 0 6.333092 -0.184582 0.687820 29 6 0 5.244987 0.077261 -1.459725 30 6 0 6.401467 0.120420 -0.675832 31 6 0 7.651556 0.473545 -1.265736 32 1 0 -1.516166 -1.984542 1.025805 33 1 0 -0.338950 1.115953 1.145653 34 1 0 -1.705548 0.376910 1.999107 35 1 0 -0.101741 -2.047469 -1.677240 36 1 0 -1.756314 -2.606970 -1.386007 37 1 0 -0.393779 -3.444131 -0.632784 38 1 0 -1.027185 1.259515 -1.300501 39 1 0 -2.679515 0.075293 -2.539576 40 1 0 -5.971722 -1.259395 0.891294 41 1 0 -5.066859 -0.257685 -3.176752 42 1 0 -3.654085 1.967714 2.355120 43 1 0 3.073913 -1.158349 3.220853 44 1 0 -3.099290 4.356414 -1.000688 45 1 0 5.085768 -0.766942 2.307104 46 1 0 3.138005 -0.301518 -1.477876 47 1 0 7.227696 -0.153367 1.292451 48 1 0 5.299075 0.313002 -2.512659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433428 0.000000 3 F 8.724215 4.673598 0.000000 4 O 4.518476 4.240069 6.279806 0.000000 5 N 4.941163 3.369973 6.039895 2.975022 0.000000 6 N 2.557699 5.337619 8.666713 3.075693 4.859179 7 N 5.852154 4.488474 6.283809 2.841098 1.350211 8 N 7.008585 4.511765 5.880297 4.799386 2.183554 9 N 9.328421 12.824822 15.686768 9.475608 11.223594 10 C 3.786563 2.865861 5.650521 1.406457 2.456047 11 C 2.829566 3.119050 6.344928 2.384935 3.809210 12 C 3.543304 2.884014 6.361675 2.398260 1.445155 13 C 4.970113 2.361542 4.124113 2.411447 2.822511 14 C 3.954060 4.140518 6.358364 2.807430 4.993354 15 C 1.743236 4.157654 7.805797 2.977076 4.290845 16 C 5.210245 1.351953 3.580576 3.719872 3.282701 17 C 6.197039 3.606242 3.605027 2.741956 3.624344 18 C 2.533447 6.251923 9.921620 4.310577 5.665145 19 C 6.521046 2.334063 2.340048 4.850428 4.315322 20 C 7.351623 4.101258 2.350004 4.127310 4.583474 21 C 5.785885 3.399631 5.780856 4.212643 1.338844 22 C 1.710285 5.996624 10.106027 5.029067 5.791693 23 C 7.462404 3.583536 1.340257 4.976950 4.846857 24 C 3.971362 7.626330 11.066937 5.110506 6.666645 25 C 6.971951 4.997154 6.157559 4.057040 2.084010 26 C 4.692258 8.702098 12.365317 6.453694 7.744260 27 C 4.963194 8.061142 11.000588 4.867429 6.837385 28 C 6.063304 9.975267 13.459928 7.382177 8.796930 29 C 6.277350 9.419408 12.212193 6.038018 8.007112 30 C 6.748360 10.301837 13.394356 7.207004 8.918192 31 C 8.171126 11.690204 14.646898 8.435915 10.173222 32 H 2.788372 2.391904 6.061087 3.296030 4.032849 33 H 3.236643 3.872082 7.397211 2.524756 2.072514 34 H 3.184759 2.297559 6.429506 3.339603 2.055353 35 H 4.386931 4.974140 6.909980 2.510693 5.181551 36 H 4.820646 3.959640 5.425350 3.092923 5.111927 37 H 3.909457 4.667216 7.042208 3.831388 5.900315 38 H 5.131385 4.526915 6.302543 0.971617 2.522103 39 H 6.390549 4.478974 4.486515 2.329508 3.892089 40 H 6.939090 2.573554 2.603296 5.817702 4.983203 41 H 8.298961 5.180626 2.589107 4.749577 5.407960 42 H 5.648212 2.991228 5.848471 4.863948 2.123785 43 H 2.442464 6.800094 11.063084 6.058325 6.586999 44 H 7.925152 5.990412 6.566547 4.655566 3.121599 45 H 4.421186 8.664678 12.603351 6.928202 7.921610 46 H 4.892587 7.453043 10.082606 3.979370 6.236263 47 H 6.760154 10.823933 14.448681 8.405867 9.670247 48 H 7.097969 9.901934 12.328695 6.219854 8.365265 6 7 8 9 10 6 N 0.000000 7 N 5.204249 0.000000 8 N 7.028857 2.251474 0.000000 9 N 7.589674 10.928269 13.015652 0.000000 10 C 3.206312 2.955301 4.401960 10.344683 0.000000 11 C 2.479839 4.452474 5.824867 10.010363 1.553481 12 C 3.578673 2.420384 3.594063 10.433182 1.543458 13 C 4.636232 3.280937 4.147229 11.760788 1.526420 14 C 2.980764 5.377117 6.881304 10.012332 2.539416 15 C 1.295276 4.924651 6.456404 8.845459 2.526165 16 C 5.505436 4.074060 4.245691 12.877478 2.557936 17 C 5.434209 3.598193 4.517504 12.114007 2.540597 18 C 1.375815 6.065106 7.817164 6.845021 4.389916 19 C 6.826950 4.960161 4.705676 14.160291 3.846164 20 C 6.768998 4.565291 4.953381 13.457881 3.829750 21 C 6.083718 2.197316 1.321118 12.484991 3.520794 22 C 2.309369 6.452678 7.902998 7.752184 4.739267 23 C 7.345225 5.140301 5.021188 14.397711 4.310267 24 C 2.448551 6.839155 8.751598 5.378748 5.506122 25 C 6.509858 1.320299 1.352119 12.078691 4.057654 26 C 3.734603 7.966552 9.785663 4.820140 6.773436 27 C 2.820664 6.750700 8.845784 4.820469 5.595313 28 C 4.865379 8.866240 10.773860 3.501932 7.877978 29 C 4.202124 7.787354 9.924678 3.501710 6.886914 30 C 5.056140 8.789493 10.841462 2.586251 7.931263 31 C 6.448597 9.943035 12.020620 1.159574 9.251081 32 H 3.318618 4.916824 5.905591 10.905131 2.132806 33 H 3.018522 2.715309 4.196019 9.465855 2.150647 34 H 3.978307 3.295412 3.911179 11.034956 2.194117 35 H 2.728101 5.317585 7.084679 9.208040 2.809797 36 H 4.013432 5.452044 6.765691 10.960104 2.750839 37 H 3.219106 6.383889 7.831061 10.050980 3.485424 38 H 3.790422 2.022742 4.123667 9.717769 1.926987 39 H 5.191808 3.546971 4.890717 11.395404 2.708296 40 H 7.568832 5.763591 5.187842 15.011318 4.704377 41 H 7.498613 5.172443 5.592279 13.846233 4.699438 42 H 6.387242 3.221637 2.148650 13.042082 3.915850 43 H 3.348734 7.281979 8.627166 7.722345 5.747016 44 H 7.239864 2.096559 2.144286 12.326628 4.891220 45 H 4.094966 8.303496 9.956689 5.620073 7.044611 46 H 2.439096 6.067832 8.220661 5.636901 4.839989 47 H 5.828570 9.780559 11.619323 3.483845 8.844215 48 H 4.828670 7.987542 10.190000 3.483535 7.230795 11 12 13 14 15 11 C 0.000000 12 C 2.538276 0.000000 13 C 2.516121 2.524394 0.000000 14 C 1.526016 3.890852 3.054008 0.000000 15 C 1.500162 2.876506 3.848267 2.482254 0.000000 16 C 3.166279 3.065148 1.390058 3.838593 4.484043 17 C 3.538531 3.649035 1.392207 3.573180 4.871471 18 C 3.660008 4.401073 5.861166 4.259253 2.213813 19 C 4.436981 4.368962 2.443194 4.849792 5.816368 20 C 4.712587 4.803901 2.431752 4.633061 6.126363 21 C 4.793265 2.523243 3.432190 5.994419 5.377006 22 C 3.901931 4.473837 6.137236 4.769722 2.429266 23 C 5.049947 5.066275 2.783863 5.155739 6.497179 24 C 4.919920 5.544821 6.994129 5.289980 3.574091 25 C 5.581894 3.464060 3.998271 6.491639 6.157174 26 C 6.148155 6.641998 8.275863 6.582197 4.716049 27 C 5.193922 5.856764 7.018439 5.293076 4.109246 28 C 7.334851 7.787574 9.377964 7.640684 5.960128 29 C 6.552311 7.127289 8.284412 6.557498 5.490954 30 C 7.512506 8.004017 9.386099 7.633866 6.288032 31 C 8.884212 9.333586 10.683966 8.931739 7.696452 32 H 1.090410 2.802033 2.632181 2.152568 2.108892 33 H 2.846996 1.088497 3.443979 4.169453 2.625631 34 H 2.715795 1.085477 2.893245 4.193736 3.015362 35 H 2.153254 4.161432 3.517023 1.086995 2.720450 36 H 2.163790 4.222168 2.678622 1.088683 3.432373 37 H 2.157602 4.687470 3.994299 1.088448 2.727163 38 H 3.217883 2.428081 2.676730 3.756312 3.736717 39 H 3.718468 3.897175 2.125198 3.561223 4.885827 40 H 5.153878 5.039867 3.415772 5.640476 6.466074 41 H 5.587763 5.716839 3.414000 5.323780 6.974828 42 H 4.944723 2.859080 3.758418 6.230463 5.516979 43 H 4.933376 5.329910 7.130597 5.814582 3.485183 44 H 6.436078 4.443705 4.779872 7.212158 7.011220 45 H 6.334660 6.773239 8.533458 6.910959 4.843340 46 H 4.540148 5.301741 6.187173 4.506296 3.702327 47 H 8.272176 8.666218 10.353243 8.623803 6.853526 48 H 7.012331 7.592165 8.541520 6.864685 6.119756 16 17 18 19 20 16 C 0.000000 17 C 2.366274 0.000000 18 C 6.619035 6.743654 0.000000 19 C 1.380350 2.780327 7.973318 0.000000 20 C 2.749455 1.388173 8.081401 2.420981 0.000000 21 C 3.410947 4.182107 6.837010 4.138413 4.803952 22 C 6.631851 7.218653 1.368580 7.985829 8.492445 23 C 2.357773 2.379777 8.595398 1.383271 1.382083 24 C 7.888217 7.715410 1.466497 9.231528 9.083695 25 C 4.525842 4.135299 7.347750 5.119612 4.765890 26 C 9.090145 9.062557 2.502853 10.451074 10.430072 27 C 8.092444 7.500843 2.474474 9.379737 8.865012 28 C 10.282510 10.052039 3.768516 11.633366 11.429455 29 C 9.408338 8.663592 3.750610 10.677082 10.014757 30 C 10.429849 9.878057 4.258801 11.740745 11.245812 31 C 11.772757 11.092734 5.685459 13.067602 12.448314 32 H 2.762513 3.831069 4.305352 3.980807 4.797322 33 H 4.117830 4.453438 3.631475 5.440120 5.703983 34 H 2.948165 4.200712 4.651662 4.234451 5.202656 35 H 4.557485 3.782315 4.045260 5.572655 4.940353 36 H 3.380818 2.936855 5.318460 4.155765 3.786753 37 H 4.559820 4.568876 4.300742 5.513341 5.517289 38 H 3.949194 2.842183 4.895811 4.994588 4.150750 39 H 3.343331 1.079621 6.517608 3.859906 2.142434 40 H 2.146503 3.859162 8.638093 1.078886 3.402940 41 H 3.828933 2.159408 8.837480 3.391526 1.079593 42 H 3.353571 4.695463 7.066288 4.017768 5.210552 43 H 7.544205 8.250285 2.210310 8.889871 9.512501 44 H 5.393351 4.648210 8.085636 5.858484 5.160366 45 H 9.206126 9.448426 2.733131 10.574073 10.794109 46 H 7.339154 6.553544 2.660360 8.577781 7.901995 47 H 11.206785 11.074434 4.640878 12.568400 12.452194 48 H 9.751107 8.751556 4.615184 10.961410 10.064434 21 22 23 24 25 21 C 0.000000 22 C 6.794593 0.000000 23 C 4.761422 8.801131 0.000000 24 C 7.896999 2.531792 9.738288 0.000000 25 C 2.087192 7.657337 5.202125 8.123195 0.000000 26 C 8.912071 3.017737 11.033349 1.399114 9.211197 27 C 8.142960 3.764974 9.692633 1.398731 8.033551 28 C 9.995642 4.397476 12.129861 2.417564 10.092375 29 C 9.314036 4.943837 10.918864 2.418326 9.025804 30 C 10.182067 5.202124 12.082426 2.792498 10.011543 31 C 11.437438 6.605329 13.347380 4.219174 11.125006 32 H 4.767325 4.221242 4.829638 5.677526 5.908299 33 H 3.238241 3.781107 6.088280 4.662740 3.880067 34 H 2.642304 4.406644 5.187402 5.938131 4.126742 35 H 6.316204 4.846665 5.701288 4.826434 6.494257 36 H 5.972403 5.788614 4.296453 6.344347 6.424827 37 H 6.863797 4.692704 5.909486 5.329459 7.510084 38 H 3.744392 5.590551 5.040063 5.600093 3.221368 39 H 4.667903 7.183008 3.362953 7.319135 4.212917 40 H 4.590193 8.503088 2.156423 9.959866 5.817813 41 H 5.634970 9.354037 2.137044 9.740899 5.273588 42 H 1.077114 6.822623 4.896018 8.239071 3.143603 43 H 7.510566 1.076283 9.768499 2.937854 8.441201 44 H 3.128074 8.504516 5.727132 8.733180 1.077063 45 H 8.999943 2.719126 11.276575 2.156636 9.517253 46 H 7.567274 4.027405 8.792775 2.139492 7.355995 47 H 10.826231 5.055287 13.115517 3.397025 10.980665 48 H 9.688318 5.882221 11.070235 3.398094 9.187858 26 27 28 29 30 26 C 0.000000 27 C 2.409095 0.000000 28 C 1.381126 2.782172 0.000000 29 C 2.782993 1.382010 2.421670 0.000000 30 C 2.404924 2.404244 1.399017 1.397783 0.000000 31 C 3.708784 3.708928 2.447011 2.446682 1.426677 32 H 6.798921 6.118389 8.060083 7.492802 8.367518 33 H 5.702979 5.017590 6.813013 6.248778 7.052809 34 H 6.926383 6.457371 8.164219 7.769378 8.540772 35 H 6.178772 4.575780 7.104290 5.757542 6.927790 36 H 7.654316 6.268998 8.695240 7.498582 8.630897 37 H 6.517412 5.458539 7.590747 6.699232 7.673542 38 H 6.893378 5.306177 7.759672 6.384608 7.541394 39 H 8.694883 6.927004 9.576570 7.997738 9.270373 40 H 11.122673 10.213495 12.353342 11.538132 12.548131 41 H 11.112811 9.389156 12.037406 10.459184 11.743938 42 H 9.189195 8.638966 10.351616 9.865106 10.663644 43 H 2.908086 4.307776 4.241076 5.305479 5.281290 44 H 9.823979 8.504135 10.603845 9.388760 10.407381 45 H 1.080621 3.394007 2.125333 3.863551 3.378814 46 H 3.383140 1.079584 3.861669 2.140835 3.386959 47 H 2.140117 3.862378 1.080218 3.399824 2.152151 48 H 3.863337 2.141622 3.399978 1.080356 2.150882 31 32 33 34 35 31 C 0.000000 32 H 9.764245 0.000000 33 H 8.371122 3.318625 0.000000 34 H 9.910799 2.561179 1.772614 0.000000 35 H 8.163239 3.051395 4.246438 4.686719 0.000000 36 H 9.900104 2.502384 4.719998 4.512772 1.770725 37 H 8.970855 2.478119 4.894917 4.821612 1.768287 38 H 8.714328 4.021780 2.545181 3.482324 3.454638 39 H 10.416924 4.278814 4.487999 4.651798 3.448863 40 H 13.901424 4.516183 6.118423 4.701594 6.455626 41 H 12.881955 5.766363 6.551579 6.204082 5.486735 42 H 11.964976 4.685948 3.630210 2.540512 6.708261 43 H 6.614181 5.154576 4.596361 5.166520 5.904797 44 H 11.433618 6.842565 4.767268 5.174722 7.103009 45 H 4.570259 6.834457 5.858483 6.893854 6.665208 46 H 4.584525 5.546377 4.580540 6.000806 3.685654 47 H 2.667771 8.937529 7.673777 8.976826 8.131872 48 H 2.667351 8.015419 6.768700 8.332158 5.953029 36 37 38 39 40 36 H 0.000000 37 H 1.767678 0.000000 38 H 3.935562 4.792842 0.000000 39 H 3.062279 4.609424 2.380732 0.000000 40 H 4.977120 6.181370 5.966349 4.938713 0.000000 41 H 4.436847 6.201845 4.705442 2.493247 4.286163 42 H 6.206875 6.988936 4.556941 5.337517 4.234202 43 H 6.830282 5.665705 6.565647 8.234461 9.341336 44 H 7.102167 8.264602 3.738220 4.568631 6.585422 45 H 7.989922 6.770208 7.381703 9.192349 11.158634 46 H 5.410906 4.802468 4.451640 5.925600 9.461376 47 H 9.690549 8.521886 8.767138 10.624950 13.251750 48 H 7.718425 7.075207 6.510513 7.982175 11.878139 41 42 43 44 45 41 H 0.000000 42 H 6.127800 0.000000 43 H 10.392916 7.469117 0.000000 44 H 5.467769 4.156336 9.292064 0.000000 45 H 11.550232 9.157821 2.244036 10.207127 0.000000 46 H 8.379016 8.122423 4.776643 7.799224 4.282110 47 H 13.082077 11.137388 4.688565 11.499707 2.448234 48 H 10.402850 10.324360 6.323716 9.442869 4.943875 46 47 48 46 H 0.000000 47 H 4.941885 0.000000 48 H 2.473587 4.291381 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900899 0.0620266 0.0603177 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3736220773 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3338061892 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125083.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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1114. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 3389 3101. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1114. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2416 691. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55927188 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 0.000000655 -0.000003262 -0.000002019 2 9 0.000000399 -0.000003327 -0.000000825 3 9 0.000000114 0.000000025 -0.000000524 4 8 -0.000000228 0.000001372 0.000000633 5 7 -0.000000511 -0.000001737 0.000002960 6 7 0.000000275 0.000000131 -0.000001408 7 7 -0.000000846 -0.000000194 0.000003946 8 7 -0.000000940 -0.000002158 0.000005051 9 7 -0.000000352 0.000004814 0.000000351 10 6 0.000000025 -0.000000288 0.000000026 11 6 0.000000440 -0.000000611 -0.000001841 12 6 -0.000000172 -0.000001810 0.000001339 13 6 0.000000040 -0.000000208 -0.000000123 14 6 0.000000601 0.000001015 -0.000003087 15 6 0.000000440 -0.000001043 -0.000001729 16 6 0.000000235 -0.000001723 -0.000000549 17 6 -0.000000132 0.000001408 0.000000149 18 6 0.000000331 -0.000000656 -0.000001341 19 6 0.000000265 -0.000001691 -0.000000687 20 6 -0.000000099 0.000001514 0.000000021 21 6 -0.000000586 -0.000002870 0.000003659 22 6 0.000000515 -0.000002497 -0.000001649 23 6 0.000000079 -0.000000046 -0.000000401 24 6 0.000000170 0.000000489 -0.000000991 25 6 -0.000001098 -0.000000528 0.000005201 26 6 0.000000273 -0.000000198 -0.000001026 27 6 -0.000000006 0.000002329 -0.000000607 28 6 0.000000108 0.000000925 -0.000000775 29 6 -0.000000094 0.000003440 -0.000000192 30 6 -0.000000068 0.000002740 -0.000000295 31 6 -0.000000482 0.000003818 0.000000172 32 1 0.000000633 -0.000001802 -0.000002378 33 1 -0.000000249 -0.000001628 0.000001648 34 1 0.000000044 -0.000003158 0.000000782 35 1 0.000000411 0.000002198 -0.000002589 36 1 0.000000598 0.000001336 -0.000003183 37 1 0.000000903 0.000000723 -0.000004420 38 1 -0.000000507 0.000001429 0.000001903 39 1 -0.000000275 0.000002607 0.000000470 40 1 0.000000411 -0.000002904 -0.000001013 41 1 -0.000000238 0.000002771 0.000000239 42 1 -0.000000379 -0.000004191 0.000003081 43 1 0.000000596 -0.000003415 -0.000001679 44 1 -0.000001363 0.000000433 0.000006211 45 1 0.000000392 -0.000001616 -0.000001332 46 1 -0.000000081 0.000002851 -0.000000555 47 1 0.000000107 0.000000350 -0.000000718 48 1 -0.000000351 0.000004844 0.000000091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006211 RMS 0.000001820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000177 RMS 0.000000019 Search for a local minimum. Step number 116 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 116 DE= 5.41D-11 DEPred=-2.60D-12 R=-2.08D+01 Trust test=-2.08D+01 RLast= 2.21D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00139 0.00258 0.00340 0.00387 0.00638 Eigenvalues --- 0.00863 0.00987 0.01310 0.01496 0.01606 Eigenvalues --- 0.01809 0.01877 0.01977 0.02123 0.02134 Eigenvalues --- 0.02181 0.02186 0.02202 0.02232 0.02238 Eigenvalues --- 0.02245 0.02253 0.02256 0.02287 0.02296 Eigenvalues --- 0.02309 0.02317 0.02321 0.02335 0.02514 Eigenvalues --- 0.02548 0.02677 0.03241 0.03337 0.04058 Eigenvalues --- 0.04862 0.04969 0.05240 0.05456 0.05670 Eigenvalues --- 0.05734 0.05746 0.06039 0.06640 0.06822 Eigenvalues --- 0.07602 0.08355 0.08642 0.09402 0.12504 Eigenvalues --- 0.14537 0.15329 0.15499 0.15991 0.15997 Eigenvalues --- 0.16000 0.16004 0.16007 0.16011 0.16019 Eigenvalues --- 0.16028 0.16077 0.16110 0.16573 0.17411 Eigenvalues --- 0.18139 0.20123 0.20686 0.21864 0.22203 Eigenvalues --- 0.22408 0.22811 0.23148 0.23987 0.24121 Eigenvalues --- 0.24288 0.24751 0.24797 0.24974 0.25064 Eigenvalues --- 0.25241 0.25902 0.26727 0.27138 0.27974 Eigenvalues --- 0.28695 0.29507 0.30101 0.30846 0.32357 Eigenvalues --- 0.33312 0.33858 0.34216 0.34821 0.34971 Eigenvalues --- 0.35041 0.35064 0.35367 0.35562 0.35888 Eigenvalues --- 0.35942 0.35950 0.35999 0.36028 0.36071 Eigenvalues --- 0.36156 0.36384 0.36527 0.36542 0.37059 Eigenvalues --- 0.37630 0.41787 0.42497 0.42820 0.43135 Eigenvalues --- 0.43559 0.44853 0.45464 0.46494 0.47040 Eigenvalues --- 0.47305 0.47532 0.48057 0.48311 0.48415 Eigenvalues --- 0.48733 0.49978 0.50540 0.51453 0.52938 Eigenvalues --- 0.53547 0.53939 0.56244 0.57049 0.62000 Eigenvalues --- 0.65268 0.66659 1.28763 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-4.80273510D-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= 1.38596667D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001865 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29424 0.00000 0.00000 -0.00000 -0.00000 3.29424 R2 3.23197 -0.00000 0.00000 -0.00000 -0.00000 3.23197 R3 2.55482 -0.00000 0.00000 0.00000 0.00000 2.55482 R4 2.53272 -0.00000 0.00000 -0.00000 -0.00000 2.53272 R5 2.65782 -0.00000 0.00000 -0.00000 -0.00000 2.65782 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55153 -0.00000 0.00000 -0.00000 -0.00000 2.55153 R8 2.73095 -0.00000 0.00000 -0.00000 -0.00000 2.73095 R9 2.53005 0.00000 0.00000 0.00000 0.00000 2.53005 R10 2.44772 -0.00000 0.00000 -0.00000 -0.00000 2.44772 R11 2.59991 0.00000 0.00000 0.00000 0.00000 2.59991 R12 2.49500 0.00000 0.00000 0.00000 0.00000 2.49500 R13 2.49655 0.00000 0.00000 -0.00000 -0.00000 2.49655 R14 2.55513 -0.00000 0.00000 -0.00000 -0.00000 2.55513 R15 2.19128 0.00000 0.00000 0.00000 0.00000 2.19128 R16 2.93565 -0.00000 0.00000 0.00000 0.00000 2.93565 R17 2.91671 0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88452 0.00000 0.00000 0.00000 0.00000 2.88452 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83490 -0.00000 0.00000 -0.00000 -0.00000 2.83490 R21 2.06058 -0.00000 0.00000 -0.00000 -0.00000 2.06058 R22 2.05696 -0.00000 0.00000 0.00000 0.00000 2.05696 R23 2.05125 -0.00000 0.00000 -0.00000 -0.00000 2.05125 R24 2.62683 -0.00000 0.00000 0.00000 0.00000 2.62683 R25 2.63089 0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.05731 -0.00000 0.00000 0.00000 0.00000 2.05731 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 0.00000 0.00000 -0.00000 -0.00000 2.60848 R30 2.62327 -0.00000 0.00000 0.00000 0.00000 2.62327 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58624 0.00000 0.00000 0.00000 0.00000 2.58624 R33 2.77128 0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61400 0.00000 0.00000 0.00000 0.00000 2.61400 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 0.00000 0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R41 2.64322 0.00000 0.00000 0.00000 0.00000 2.64322 R42 2.03536 -0.00000 0.00000 -0.00000 -0.00000 2.03536 R43 2.60995 -0.00000 0.00000 -0.00000 -0.00000 2.60995 R44 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R45 2.61162 -0.00000 0.00000 -0.00000 -0.00000 2.61162 R46 2.04012 0.00000 0.00000 -0.00000 -0.00000 2.04012 R47 2.64376 -0.00000 0.00000 -0.00000 -0.00000 2.64376 R48 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64143 -0.00000 0.00000 -0.00000 -0.00000 2.64143 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69603 -0.00000 0.00000 -0.00000 -0.00000 2.69603 A1 1.56030 0.00000 0.00000 -0.00000 -0.00000 1.56030 A2 1.86446 -0.00000 0.00000 0.00000 0.00000 1.86446 A3 2.09305 0.00000 0.00000 -0.00000 -0.00000 2.09305 A4 1.91283 -0.00000 0.00000 -0.00000 -0.00000 1.91283 A5 2.26839 -0.00000 0.00000 -0.00000 -0.00000 2.26839 A6 1.95332 -0.00000 0.00000 -0.00000 -0.00000 1.95332 A7 1.79044 0.00000 0.00000 0.00000 0.00000 1.79044 A8 1.79170 -0.00000 0.00000 0.00000 0.00000 1.79170 A9 1.87202 0.00000 0.00000 -0.00000 -0.00000 1.87202 A10 1.89700 0.00000 0.00000 -0.00000 -0.00000 1.89700 A11 1.92941 -0.00000 0.00000 0.00000 0.00000 1.92941 A12 1.92145 -0.00000 0.00000 0.00000 0.00000 1.92145 A13 1.91215 0.00000 0.00000 0.00000 0.00000 1.91215 A14 1.93090 0.00000 0.00000 0.00000 0.00000 1.93090 A15 1.93901 0.00000 0.00000 0.00000 0.00000 1.93901 A16 1.94823 -0.00000 0.00000 -0.00000 -0.00000 1.94823 A17 1.85396 0.00000 0.00000 0.00000 0.00000 1.85396 A18 1.92368 0.00000 0.00000 0.00000 0.00000 1.92368 A19 1.91271 -0.00000 0.00000 0.00000 0.00000 1.91271 A20 1.88398 0.00000 0.00000 -0.00000 -0.00000 1.88398 A21 1.92838 0.00000 0.00000 -0.00000 -0.00000 1.92838 A22 1.90165 -0.00000 0.00000 -0.00000 -0.00000 1.90165 A23 1.88102 -0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89118 -0.00000 0.00000 -0.00000 -0.00000 1.89118 A25 1.95426 -0.00000 0.00000 0.00000 0.00000 1.95426 A26 1.90677 0.00000 0.00000 -0.00000 -0.00000 1.90677 A27 2.13823 0.00000 0.00000 0.00000 0.00000 2.13823 A28 2.11114 -0.00000 0.00000 -0.00000 -0.00000 2.11114 A29 2.03381 -0.00000 0.00000 -0.00000 -0.00000 2.03381 A30 1.91715 0.00000 0.00000 0.00000 0.00000 1.91715 A31 1.93000 -0.00000 0.00000 -0.00000 -0.00000 1.93000 A32 1.92166 0.00000 0.00000 -0.00000 -0.00000 1.92166 A33 1.90157 -0.00000 0.00000 -0.00000 -0.00000 1.90157 A34 1.89802 -0.00000 0.00000 0.00000 0.00000 1.89802 A35 1.89490 -0.00000 0.00000 0.00000 0.00000 1.89490 A36 1.98687 0.00000 0.00000 0.00000 0.00000 1.98687 A37 2.11705 -0.00000 0.00000 -0.00000 -0.00000 2.11705 A38 2.17925 0.00000 0.00000 0.00000 0.00000 2.17925 A39 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A40 2.04814 0.00000 0.00000 0.00000 0.00000 2.04814 A41 2.15970 -0.00000 0.00000 -0.00000 -0.00000 2.15970 A42 2.12927 0.00000 0.00000 0.00000 0.00000 2.12927 A43 2.06000 -0.00000 0.00000 -0.00000 -0.00000 2.06000 A44 2.09390 -0.00000 0.00000 -0.00000 -0.00000 2.09390 A45 2.00005 0.00000 0.00000 -0.00000 -0.00000 2.00005 A46 2.07569 0.00000 0.00000 0.00000 0.00000 2.07569 A47 2.20744 -0.00000 0.00000 -0.00000 -0.00000 2.20744 A48 2.04397 0.00000 0.00000 0.00000 0.00000 2.04397 A49 2.11345 0.00000 0.00000 0.00000 0.00000 2.11345 A50 2.12576 -0.00000 0.00000 -0.00000 -0.00000 2.12576 A51 2.06680 -0.00000 0.00000 0.00000 0.00000 2.06680 A52 2.12230 0.00000 0.00000 -0.00000 -0.00000 2.12230 A53 2.09408 0.00000 0.00000 0.00000 0.00000 2.09408 A54 1.92593 0.00000 0.00000 -0.00000 -0.00000 1.92593 A55 2.14137 -0.00000 0.00000 0.00000 0.00000 2.14137 A56 2.21587 0.00000 0.00000 -0.00000 -0.00000 2.21587 A57 1.92422 -0.00000 0.00000 0.00000 0.00000 1.92422 A58 2.10744 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09302 A78 2.08988 0.00000 0.00000 0.00000 0.00000 2.08988 A79 2.10073 -0.00000 0.00000 -0.00000 -0.00000 2.10073 A80 2.09257 0.00000 0.00000 0.00000 0.00000 2.09257 A81 2.09378 0.00000 0.00000 -0.00000 -0.00000 2.09378 A82 2.09418 -0.00000 0.00000 0.00000 0.00000 2.09418 A83 2.09522 -0.00000 0.00000 0.00000 0.00000 2.09522 A84 3.14185 -0.00000 0.00000 0.00000 0.00000 3.14185 A85 3.14202 0.00000 0.00000 -0.00000 -0.00000 3.14202 D1 0.00567 0.00000 0.00000 0.00000 0.00000 0.00567 D2 -3.13056 0.00000 0.00000 0.00000 0.00000 -3.13056 D3 -0.00498 -0.00000 0.00000 -0.00000 -0.00000 -0.00498 D4 3.13799 -0.00000 0.00000 0.00000 0.00000 3.13799 D5 -2.88983 0.00000 0.00000 0.00000 0.00000 -2.88983 D6 -0.81287 -0.00000 0.00000 0.00000 0.00000 -0.81287 D7 1.30954 -0.00000 0.00000 0.00000 0.00000 1.30954 D8 3.02678 0.00000 0.00000 -0.00000 -0.00000 3.02678 D9 0.01445 0.00000 0.00000 0.00000 0.00000 0.01445 D10 -1.01135 0.00000 0.00000 0.00000 0.00000 -1.01135 D11 1.06445 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0.00000 -0.00120 D121 0.00059 0.00000 0.00000 -0.00000 -0.00000 0.00059 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000121 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-3.200963D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746892 -1.564136 2.599593 2 9 0 -3.557587 -0.955820 1.729733 3 9 0 -6.923199 -0.957225 -1.512978 4 8 0 -0.782843 0.323487 -1.210055 5 7 0 -2.190902 1.985912 0.815893 6 7 0 1.565311 -1.041176 0.233472 7 7 0 -1.983120 2.729347 -0.291898 8 7 0 -3.806829 3.454473 0.811466 9 7 0 8.667543 0.760209 -1.745536 10 6 0 -1.504056 -0.181387 -0.113207 11 6 0 -0.862954 -1.542768 0.272710 12 6 0 -1.381217 0.814028 1.059961 13 6 0 -2.968626 -0.393987 -0.487100 14 6 0 -0.774573 -2.470492 -0.935695 15 6 0 0.493556 -1.360726 0.886900 16 6 0 -3.929622 -0.773401 0.442842 17 6 0 -3.407219 -0.212890 -1.795947 18 6 0 2.658497 -0.932431 1.061715 19 6 0 -5.260532 -0.969396 0.133599 20 6 0 -4.733932 -0.399035 -2.159549 21 6 0 -3.286713 2.421433 1.449949 22 6 0 2.399188 -1.179557 2.382586 23 6 0 -5.637091 -0.774501 -1.183086 24 6 0 3.955958 -0.572926 0.480366 25 6 0 -2.977230 3.597039 -0.246678 26 6 0 5.120932 -0.527749 1.253875 27 6 0 4.037549 -0.266592 -0.881967 28 6 0 6.333085 -0.184549 0.687830 29 6 0 5.244997 0.077225 -1.459732 30 6 0 6.401470 0.120418 -0.675830 31 6 0 7.651560 0.473543 -1.265731 32 1 0 -1.516166 -1.984547 1.025796 33 1 0 -0.338948 1.115949 1.145652 34 1 0 -1.705544 0.376903 1.999106 35 1 0 -0.101741 -2.047463 -1.677249 36 1 0 -1.756314 -2.606964 -1.386020 37 1 0 -0.393780 -3.444129 -0.632799 38 1 0 -1.027187 1.259519 -1.300500 39 1 0 -2.679520 0.075301 -2.539575 40 1 0 -5.971722 -1.259396 0.891296 41 1 0 -5.066865 -0.257674 -3.176748 42 1 0 -3.654079 1.967708 2.355128 43 1 0 3.073910 -1.158356 3.220849 44 1 0 -3.099292 4.356416 -1.000676 45 1 0 5.085754 -0.766878 2.307118 46 1 0 3.138020 -0.301578 -1.477892 47 1 0 7.227684 -0.153306 1.292469 48 1 0 5.299092 0.312939 -2.512672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433424 0.000000 3 F 8.724212 4.673598 0.000000 4 O 4.518476 4.240069 6.279806 0.000000 5 N 4.941160 3.369973 6.039895 2.975022 0.000000 6 N 2.557699 5.337618 8.666714 3.075695 4.859179 7 N 5.852151 4.488474 6.283807 2.841098 1.350211 8 N 7.008581 4.511765 5.880296 4.799386 2.183554 9 N 9.328421 12.824822 15.686774 9.475614 11.223596 10 C 3.786561 2.865862 5.650521 1.406457 2.456047 11 C 2.829566 3.119050 6.344928 2.384935 3.809210 12 C 3.543300 2.884015 6.361675 2.398260 1.445155 13 C 4.970110 2.361542 4.124113 2.411447 2.822511 14 C 3.954061 4.140520 6.358367 2.807429 4.993354 15 C 1.743236 4.157652 7.805797 2.977077 4.290844 16 C 5.210241 1.351953 3.580576 3.719872 3.282701 17 C 6.197038 3.606242 3.605027 2.741956 3.624344 18 C 2.533447 6.251920 9.921621 4.310579 5.665142 19 C 6.521042 2.334063 2.340048 4.850428 4.315321 20 C 7.351621 4.101258 2.350004 4.127310 4.583473 21 C 5.785880 3.399631 5.780856 4.212643 1.338845 22 C 1.710285 5.996619 10.106025 5.029068 5.791688 23 C 7.462401 3.583536 1.340257 4.976950 4.846856 24 C 3.971363 7.626328 11.066939 5.110509 6.666642 25 C 6.971948 4.997153 6.157557 4.057039 2.084010 26 C 4.692257 8.702090 12.365314 6.453689 7.744239 27 C 4.963195 8.061148 11.000597 4.867444 6.837406 28 C 6.063304 9.975260 13.459927 7.382174 8.796912 29 C 6.277351 9.419414 12.212203 6.038032 8.007131 30 C 6.748360 10.301836 13.394361 7.207009 8.918193 31 C 8.171126 11.690204 14.646904 8.435921 10.173224 32 H 2.788371 2.391904 6.061086 3.296030 4.032849 33 H 3.236641 3.872082 7.397211 2.524756 2.072514 34 H 3.184754 2.297559 6.429507 3.339602 2.055353 35 H 4.386931 4.974142 6.909985 2.510693 5.181551 36 H 4.820647 3.959643 5.425353 3.092920 5.111927 37 H 3.909459 4.667217 7.042210 3.831388 5.900315 38 H 5.131384 4.526916 6.302544 0.971617 2.522103 39 H 6.390548 4.478974 4.486515 2.329508 3.892089 40 H 6.939086 2.573554 2.603296 5.817702 4.983202 41 H 8.298960 5.180626 2.589107 4.749577 5.407960 42 H 5.648206 2.991229 5.848472 4.863948 2.123785 43 H 2.442463 6.800088 11.063080 6.058325 6.586993 44 H 7.925150 5.990411 6.566544 4.655565 3.121599 45 H 4.421185 8.664664 12.603345 6.928190 7.921574 46 H 4.892589 7.453056 10.082620 3.979398 6.236303 47 H 6.760153 10.823922 14.448678 8.405860 9.670219 48 H 7.097970 9.901945 12.328710 6.219875 8.365297 6 7 8 9 10 6 N 0.000000 7 N 5.204250 0.000000 8 N 7.028856 2.251474 0.000000 9 N 7.589675 10.928275 13.015655 0.000000 10 C 3.206313 2.955301 4.401960 10.344686 0.000000 11 C 2.479839 4.452473 5.824867 10.010364 1.553481 12 C 3.578672 2.420384 3.594063 10.433183 1.543458 13 C 4.636233 3.280936 4.147228 11.760793 1.526420 14 C 2.980764 5.377116 6.881305 10.012333 2.539416 15 C 1.295276 4.924650 6.456403 8.845460 2.526165 16 C 5.505436 4.074059 4.245690 12.877481 2.557936 17 C 5.434211 3.598191 4.517504 12.114014 2.540597 18 C 1.375815 6.065105 7.817160 6.845021 4.389916 19 C 6.826951 4.960159 4.705675 14.160295 3.846164 20 C 6.769000 4.565288 4.953380 13.457889 3.829750 21 C 6.083717 2.197316 1.321118 12.484992 3.520794 22 C 2.309369 6.452675 7.902993 7.752184 4.739265 23 C 7.345227 5.140299 5.021187 14.397717 4.310267 24 C 2.448552 6.839155 8.751595 5.378748 5.506122 25 C 6.509858 1.320299 1.352119 12.078697 4.057654 26 C 3.734604 7.966532 9.785639 4.820140 6.773429 27 C 2.820664 6.750725 8.845807 4.820468 5.595323 28 C 4.865380 8.866224 10.773840 3.501932 7.877973 29 C 4.202124 7.787378 9.924701 3.501710 6.886924 30 C 5.056141 8.789497 10.841463 2.586251 7.931266 31 C 6.448597 9.943040 12.020622 1.159574 9.251084 32 H 3.318618 4.916824 5.905592 10.905131 2.132806 33 H 3.018520 2.715309 4.196019 9.465854 2.150647 34 H 3.978304 3.295412 3.911179 11.034953 2.194117 35 H 2.728101 5.317584 7.084679 9.208041 2.809797 36 H 4.013432 5.452041 6.765691 10.960105 2.750838 37 H 3.219107 6.383888 7.831061 10.050981 3.485424 38 H 3.790424 2.022741 4.123667 9.717775 1.926987 39 H 5.191811 3.546969 4.890716 11.395413 2.708296 40 H 7.568832 5.763589 5.187841 15.011321 4.704377 41 H 7.498616 5.172440 5.592278 13.846242 4.699438 42 H 6.387240 3.221637 2.148650 13.042081 3.915851 43 H 3.348734 7.281976 8.627160 7.722345 5.747014 44 H 7.239865 2.096559 2.144286 12.326635 4.891220 45 H 4.094968 8.303460 9.956646 5.620073 7.044598 46 H 2.439095 6.067880 8.220706 5.636900 4.840009 47 H 5.828572 9.780532 11.619290 3.483845 8.844207 48 H 4.828670 7.987582 10.190040 3.483535 7.230810 11 12 13 14 15 11 C 0.000000 12 C 2.538276 0.000000 13 C 2.516121 2.524394 0.000000 14 C 1.526016 3.890852 3.054010 0.000000 15 C 1.500162 2.876504 3.848267 2.482254 0.000000 16 C 3.166279 3.065148 1.390058 3.838595 4.484042 17 C 3.538531 3.649034 1.392207 3.573181 4.871472 18 C 3.660008 4.401070 5.861166 4.259255 2.213813 19 C 4.436981 4.368962 2.443194 4.849794 5.816367 20 C 4.712588 4.803900 2.431752 4.633063 6.126364 21 C 4.793265 2.523243 3.432190 5.994420 5.377005 22 C 3.901931 4.473833 6.137234 4.769723 2.429266 23 C 5.049947 5.066275 2.783863 5.155742 6.497179 24 C 4.919921 5.544818 6.994131 5.289981 3.574091 25 C 5.581894 3.464060 3.998270 6.491638 6.157173 26 C 6.148157 6.641981 8.275858 6.582206 4.716050 27 C 5.193922 5.856779 7.018449 5.293069 4.109247 28 C 7.334852 7.787561 9.377961 7.640692 5.960128 29 C 6.552312 7.127303 8.284422 6.557492 5.490954 30 C 7.512507 8.004017 9.386102 7.633867 6.288033 31 C 8.884213 9.333587 10.683970 8.931740 7.696453 32 H 1.090410 2.802035 2.632181 2.152568 2.108892 33 H 2.846996 1.088497 3.443979 4.169452 2.625630 34 H 2.715795 1.085477 2.893246 4.193736 3.015360 35 H 2.153254 4.161431 3.517025 1.086995 2.720450 36 H 2.163790 4.222168 2.678623 1.088683 3.432373 37 H 2.157602 4.687470 3.994299 1.088448 2.727163 38 H 3.217883 2.428081 2.676730 3.756311 3.736718 39 H 3.718468 3.897174 2.125198 3.561223 4.885828 40 H 5.153878 5.039867 3.415772 5.640479 6.466073 41 H 5.587763 5.716839 3.414000 5.323782 6.974829 42 H 4.944724 2.859080 3.758419 6.230465 5.516978 43 H 4.933375 5.329906 7.130595 5.814583 3.485183 44 H 6.436077 4.443705 4.779870 7.212157 7.011220 45 H 6.334662 6.773210 8.533448 6.910974 4.843341 46 H 4.540149 5.301772 6.187191 4.506279 3.702327 47 H 8.272178 8.666197 10.353237 8.623814 6.853527 48 H 7.012332 7.592188 8.541536 6.864673 6.119757 16 17 18 19 20 16 C 0.000000 17 C 2.366274 0.000000 18 C 6.619034 6.743655 0.000000 19 C 1.380350 2.780327 7.973317 0.000000 20 C 2.749455 1.388173 8.081402 2.420981 0.000000 21 C 3.410947 4.182107 6.837006 4.138413 4.803952 22 C 6.631847 7.218652 1.368581 7.985826 8.492444 23 C 2.357773 2.379777 8.595398 1.383271 1.382083 24 C 7.888216 7.715413 1.466497 9.231528 9.083698 25 C 4.525841 4.135297 7.347748 5.119610 4.765887 26 C 9.090139 9.062555 2.502853 10.451070 10.430070 27 C 8.092452 7.500854 2.474474 9.379745 8.865023 28 C 10.282506 10.052038 3.768516 11.633362 11.429455 29 C 9.408346 8.663604 3.750610 10.677090 10.014768 30 C 10.429851 9.878063 4.258802 11.740748 11.245818 31 C 11.772759 11.092741 5.685459 13.067605 12.448321 32 H 2.762513 3.831068 4.305351 3.980807 4.797321 33 H 4.117830 4.453437 3.631471 5.440120 5.703982 34 H 2.948166 4.200713 4.651657 4.234452 5.202656 35 H 4.557488 3.782319 4.045261 5.572659 4.940357 36 H 3.380821 2.936855 5.318460 4.155769 3.786755 37 H 4.559821 4.568877 4.300745 5.513342 5.517290 38 H 3.949194 2.842183 4.895811 4.994588 4.150750 39 H 3.343331 1.079621 6.517610 3.859906 2.142434 40 H 2.146503 3.859162 8.638092 1.078886 3.402940 41 H 3.828933 2.159408 8.837482 3.391526 1.079593 42 H 3.353572 4.695464 7.066282 4.017769 5.210554 43 H 7.544201 8.250284 2.210310 8.889867 9.512499 44 H 5.393349 4.648207 8.085635 5.858482 5.160363 45 H 9.206115 9.448419 2.733132 10.574064 10.794102 46 H 7.339169 6.553562 2.660360 8.577795 7.902012 47 H 11.206777 11.074430 4.640878 12.568393 12.452191 48 H 9.751120 8.751573 4.615184 10.961422 10.064451 21 22 23 24 25 21 C 0.000000 22 C 6.794586 0.000000 23 C 4.761422 8.801129 0.000000 24 C 7.896996 2.531792 9.738290 0.000000 25 C 2.087192 7.657334 5.202123 8.123194 0.000000 26 C 8.912048 3.017736 11.033346 1.399114 9.211175 27 C 8.142980 3.764975 9.692642 1.398731 8.033577 28 C 9.995623 4.397475 12.129860 2.417564 10.092357 29 C 9.314055 4.943838 10.918874 2.418326 9.025829 30 C 10.182067 5.202124 12.082431 2.792498 10.011547 31 C 11.437438 6.605329 13.347385 4.219174 11.125011 32 H 4.767326 4.221242 4.829637 5.677526 5.908299 33 H 3.238241 3.781103 6.088279 4.662737 3.880067 34 H 2.642304 4.406636 5.187403 5.938126 4.126742 35 H 6.316205 4.846665 5.701293 4.826435 6.494257 36 H 5.972404 5.788615 4.296456 6.344348 6.424826 37 H 6.863798 4.692707 5.909488 5.329462 7.510083 38 H 3.744392 5.590550 5.040064 5.600095 3.221368 39 H 4.667903 7.183008 3.362953 7.319140 4.212915 40 H 4.590193 8.503084 2.156423 9.959865 5.817811 41 H 5.634969 9.354037 2.137044 9.740903 5.273585 42 H 1.077114 6.822615 4.896020 8.239066 3.143603 43 H 7.510559 1.076283 9.768497 2.937854 8.441197 44 H 3.128074 8.504512 5.727129 8.733181 1.077063 45 H 8.999903 2.719124 11.276568 2.156636 9.517213 46 H 7.567313 4.027407 8.792790 2.139492 7.356044 47 H 10.826200 5.055286 13.115513 3.397026 10.980634 48 H 9.688351 5.882222 11.070249 3.398094 9.187902 26 27 28 29 30 26 C 0.000000 27 C 2.409095 0.000000 28 C 1.381126 2.782172 0.000000 29 C 2.782992 1.382010 2.421670 0.000000 30 C 2.404923 2.404244 1.399017 1.397783 0.000000 31 C 3.708784 3.708928 2.447011 2.446681 1.426677 32 H 6.798922 6.118388 8.060084 7.492801 8.367518 33 H 5.702959 5.017607 6.812996 6.248792 7.052808 34 H 6.926365 6.457382 8.164204 7.769387 8.540769 35 H 6.178780 4.575773 7.104297 5.757536 6.927792 36 H 7.654324 6.268992 8.695247 7.498577 8.630899 37 H 6.517427 5.458526 7.590761 6.699221 7.673544 38 H 6.893367 5.306198 7.759664 6.384627 7.541399 39 H 8.694882 6.927018 9.576571 7.997752 9.270381 40 H 11.122667 10.213502 12.353338 11.538139 12.548133 41 H 11.112811 9.389167 12.037408 10.459197 11.743946 42 H 9.189172 8.638983 10.351596 9.865122 10.663641 43 H 2.908084 4.307777 4.241075 5.305480 5.281290 44 H 9.823958 8.504164 10.603827 9.388789 10.407386 45 H 1.080621 3.394007 2.125333 3.863551 3.378813 46 H 3.383140 1.079584 3.861669 2.140834 3.386958 47 H 2.140117 3.862378 1.080218 3.399824 2.152151 48 H 3.863337 2.141622 3.399978 1.080356 2.150882 31 32 33 34 35 31 C 0.000000 32 H 9.764246 0.000000 33 H 8.371121 3.318627 0.000000 34 H 9.910797 2.561180 1.772613 0.000000 35 H 8.163240 3.051395 4.246436 4.686718 0.000000 36 H 9.900105 2.502385 4.719997 4.512773 1.770725 37 H 8.970856 2.478118 4.894917 4.821612 1.768287 38 H 8.714333 4.021780 2.545180 3.482324 3.454637 39 H 10.416932 4.278813 4.487998 4.651798 3.448866 40 H 13.901426 4.516183 6.118423 4.701595 6.455630 41 H 12.881964 5.766362 6.551579 6.204082 5.486739 42 H 11.964975 4.685949 3.630210 2.540512 6.708262 43 H 6.614180 5.154575 4.596358 5.166513 5.904798 44 H 11.433625 6.842564 4.767268 5.174722 7.103009 45 H 4.570258 6.834460 5.858449 6.893825 6.665221 46 H 4.584524 5.546376 4.580575 6.000830 3.685635 47 H 2.667771 8.937531 7.673752 8.976804 8.131883 48 H 2.667351 8.015418 6.768725 8.332176 5.953018 36 37 38 39 40 36 H 0.000000 37 H 1.767678 0.000000 38 H 3.935559 4.792842 0.000000 39 H 3.062278 4.609424 2.380732 0.000000 40 H 4.977125 6.181372 5.966349 4.938713 0.000000 41 H 4.436848 6.201847 4.705442 2.493247 4.286163 42 H 6.206878 6.988938 4.556941 5.337518 4.234203 43 H 6.830283 5.665707 6.565646 8.234461 9.341331 44 H 7.102164 8.264601 3.738220 4.568629 6.585420 45 H 7.989935 6.770234 7.381682 9.192343 11.158624 46 H 5.410892 4.802439 4.451679 5.925621 9.461388 47 H 9.690560 8.521906 8.767123 10.624947 13.251742 48 H 7.718415 7.075187 6.510543 7.982195 11.878151 41 42 43 44 45 41 H 0.000000 42 H 6.127801 0.000000 43 H 10.392916 7.469109 0.000000 44 H 5.467765 4.156336 9.292061 0.000000 45 H 11.550227 9.157780 2.244031 10.207087 0.000000 46 H 8.379033 8.122458 4.776646 7.799276 4.282110 47 H 13.082076 11.137356 4.688562 11.499675 2.448234 48 H 10.402868 10.324389 6.323718 9.442917 4.943874 46 47 48 46 H 0.000000 47 H 4.941885 0.000000 48 H 2.473587 4.291380 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900902 0.0620265 0.0603177 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3736310014 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3338151121 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125083.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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 36. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3338 436. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 36. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 1277 573. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55927188 A.U. after 3 cycles NFock= 3 Conv=0.66D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000645 -0.000003194 -0.000001996 2 9 0.000000417 -0.000003325 -0.000000850 3 9 0.000000081 0.000000020 -0.000000544 4 8 -0.000000179 0.000001347 0.000000607 5 7 -0.000000682 -0.000001729 0.000002964 6 7 0.000000282 0.000000134 -0.000001400 7 7 -0.000000806 -0.000000175 0.000003994 8 7 -0.000001027 -0.000002235 0.000005080 9 7 -0.000000460 0.000004758 0.000000405 10 6 -0.000000003 -0.000000273 0.000000042 11 6 0.000000445 -0.000000657 -0.000001879 12 6 -0.000000145 -0.000001820 0.000001346 13 6 0.000000022 -0.000000235 -0.000000081 14 6 0.000000585 0.000001034 -0.000003073 15 6 0.000000467 -0.000001059 -0.000001741 16 6 0.000000258 -0.000001713 -0.000000588 17 6 -0.000000113 0.000001402 0.000000158 18 6 0.000000332 -0.000000629 -0.000001362 19 6 0.000000260 -0.000001689 -0.000000702 20 6 -0.000000110 0.000001513 -0.000000001 21 6 -0.000000456 -0.000002843 0.000003693 22 6 0.000000532 -0.000002535 -0.000001649 23 6 0.000000122 -0.000000051 -0.000000334 24 6 0.000000186 0.000000499 -0.000000993 25 6 -0.000001035 -0.000000496 0.000005157 26 6 0.000000185 -0.000000236 -0.000001003 27 6 -0.000000063 0.000002329 -0.000000538 28 6 0.000000078 0.000000835 -0.000000549 29 6 -0.000000309 0.000003456 -0.000000314 30 6 -0.000000204 0.000002684 -0.000000234 31 6 0.000000001 0.000004002 -0.000000066 32 1 0.000000610 -0.000001803 -0.000002370 33 1 -0.000000247 -0.000001633 0.000001662 34 1 0.000000031 -0.000003145 0.000000785 35 1 0.000000406 0.000002196 -0.000002588 36 1 0.000000600 0.000001335 -0.000003183 37 1 0.000000904 0.000000721 -0.000004422 38 1 -0.000000524 0.000001440 0.000001885 39 1 -0.000000279 0.000002611 0.000000465 40 1 0.000000419 -0.000002903 -0.000001013 41 1 -0.000000238 0.000002771 0.000000233 42 1 -0.000000381 -0.000004184 0.000003039 43 1 0.000000591 -0.000003430 -0.000001690 44 1 -0.000001374 0.000000449 0.000006198 45 1 0.000000405 -0.000001645 -0.000001363 46 1 -0.000000064 0.000002892 -0.000000542 47 1 0.000000169 0.000000316 -0.000000714 48 1 -0.000000334 0.000004893 0.000000066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006198 RMS 0.000001822 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 0.000000045 Search for a local minimum. Step number 117 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 117 DE= -1.36D-11 DEPred=-3.20D-12 R= 4.26D+00 Trust test= 4.26D+00 RLast= 6.30D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 0 0 0 Eigenvalues --- 0.00110 0.00297 0.00357 0.00398 0.00638 Eigenvalues --- 0.00869 0.00988 0.01310 0.01514 0.01606 Eigenvalues --- 0.01819 0.01877 0.01975 0.02123 0.02134 Eigenvalues --- 0.02181 0.02186 0.02201 0.02234 0.02238 Eigenvalues --- 0.02244 0.02253 0.02256 0.02286 0.02302 Eigenvalues --- 0.02309 0.02317 0.02322 0.02335 0.02514 Eigenvalues --- 0.02547 0.02672 0.03242 0.03333 0.04061 Eigenvalues --- 0.04838 0.04958 0.05233 0.05469 0.05668 Eigenvalues --- 0.05742 0.05756 0.06048 0.06625 0.06829 Eigenvalues --- 0.07607 0.08329 0.08627 0.09382 0.12529 Eigenvalues --- 0.14545 0.15314 0.15509 0.15991 0.15997 Eigenvalues --- 0.16000 0.16004 0.16007 0.16013 0.16019 Eigenvalues --- 0.16027 0.16077 0.16113 0.16600 0.17429 Eigenvalues --- 0.18120 0.20132 0.20692 0.21832 0.22183 Eigenvalues --- 0.22407 0.22792 0.23141 0.23979 0.24123 Eigenvalues --- 0.24291 0.24745 0.24794 0.24974 0.25062 Eigenvalues --- 0.25237 0.25899 0.26755 0.27113 0.27983 Eigenvalues --- 0.28691 0.29512 0.30105 0.30829 0.32318 Eigenvalues --- 0.33298 0.33822 0.34277 0.34813 0.34972 Eigenvalues --- 0.35041 0.35065 0.35369 0.35558 0.35888 Eigenvalues --- 0.35941 0.35950 0.36000 0.36029 0.36074 Eigenvalues --- 0.36157 0.36390 0.36528 0.36547 0.37058 Eigenvalues --- 0.37592 0.41760 0.42442 0.42789 0.43120 Eigenvalues --- 0.43556 0.44863 0.45486 0.46549 0.47028 Eigenvalues --- 0.47313 0.47512 0.48063 0.48319 0.48408 Eigenvalues --- 0.48766 0.49972 0.50564 0.51421 0.52885 Eigenvalues --- 0.53549 0.53933 0.56253 0.57047 0.61979 Eigenvalues --- 0.65266 0.66694 1.28758 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-4.54146394D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.24993 0.75007 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001543 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29424 0.00000 0.00000 -0.00000 0.00000 3.29424 R2 3.23197 -0.00000 0.00000 -0.00000 0.00000 3.23197 R3 2.55482 -0.00000 -0.00000 -0.00000 -0.00000 2.55482 R4 2.53272 0.00000 0.00000 0.00000 0.00000 2.53272 R5 2.65782 0.00000 0.00000 -0.00000 0.00000 2.65782 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55153 -0.00000 0.00000 -0.00000 -0.00000 2.55153 R8 2.73095 0.00000 0.00000 0.00000 0.00000 2.73095 R9 2.53005 -0.00000 -0.00000 -0.00000 -0.00000 2.53005 R10 2.44772 -0.00000 0.00000 0.00000 0.00000 2.44772 R11 2.59991 0.00000 -0.00000 0.00000 -0.00000 2.59991 R12 2.49500 0.00000 -0.00000 0.00000 0.00000 2.49500 R13 2.49655 0.00000 0.00000 0.00000 0.00000 2.49655 R14 2.55513 0.00000 0.00000 -0.00000 0.00000 2.55513 R15 2.19128 -0.00000 -0.00000 0.00000 -0.00000 2.19128 R16 2.93565 -0.00000 -0.00000 -0.00000 -0.00000 2.93565 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88452 -0.00000 -0.00000 -0.00000 -0.00000 2.88452 R19 2.88375 -0.00000 -0.00000 -0.00000 -0.00000 2.88375 R20 2.83490 0.00000 0.00000 -0.00000 0.00000 2.83490 R21 2.06058 0.00000 0.00000 0.00000 0.00000 2.06058 R22 2.05696 -0.00000 -0.00000 -0.00000 -0.00000 2.05696 R23 2.05125 -0.00000 0.00000 0.00000 0.00000 2.05125 R24 2.62683 -0.00000 -0.00000 -0.00000 -0.00000 2.62683 R25 2.63089 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 -0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05731 -0.00000 -0.00000 -0.00000 -0.00000 2.05731 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 -0.00000 0.00000 -0.00000 0.00000 2.60848 R30 2.62327 0.00000 -0.00000 -0.00000 -0.00000 2.62327 R31 2.04019 0.00000 -0.00000 0.00000 0.00000 2.04019 R32 2.58624 0.00000 -0.00000 0.00000 -0.00000 2.58624 R33 2.77128 -0.00000 -0.00000 0.00000 -0.00000 2.77128 R34 2.61400 -0.00000 -0.00000 -0.00000 -0.00000 2.61400 R35 2.03880 -0.00000 -0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 0.00000 -0.00000 0.00000 0.00000 2.04013 R38 2.03545 -0.00000 -0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 -0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64394 0.00000 -0.00000 0.00000 -0.00000 2.64394 R41 2.64322 -0.00000 -0.00000 -0.00000 -0.00000 2.64322 R42 2.03536 0.00000 0.00000 0.00000 0.00000 2.03536 R43 2.60995 0.00000 0.00000 0.00000 0.00000 2.60995 R44 2.04208 -0.00000 -0.00000 0.00000 -0.00000 2.04208 R45 2.61162 0.00000 0.00000 -0.00000 -0.00000 2.61162 R46 2.04012 -0.00000 0.00000 0.00000 0.00000 2.04012 R47 2.64376 0.00000 0.00000 -0.00000 0.00000 2.64376 R48 2.04132 0.00000 0.00000 -0.00000 0.00000 2.04132 R49 2.64143 0.00000 0.00000 -0.00000 0.00000 2.64143 R50 2.04158 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000103 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.484814D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746893 -1.564135 2.599597 2 9 0 -3.557588 -0.955814 1.729735 3 9 0 -6.923197 -0.957229 -1.512979 4 8 0 -0.782841 0.323482 -1.210055 5 7 0 -2.190901 1.985914 0.815887 6 7 0 1.565310 -1.041175 0.233476 7 7 0 -1.983118 2.729346 -0.291906 8 7 0 -3.806825 3.454477 0.811456 9 7 0 8.667538 0.760216 -1.745538 10 6 0 -1.504056 -0.181388 -0.113206 11 6 0 -0.862954 -1.542768 0.272715 12 6 0 -1.381217 0.814030 1.059958 13 6 0 -2.968625 -0.393989 -0.487100 14 6 0 -0.774574 -2.470496 -0.935687 15 6 0 0.493555 -1.360725 0.886905 16 6 0 -3.929622 -0.773399 0.442843 17 6 0 -3.407217 -0.212897 -1.795948 18 6 0 2.658497 -0.932431 1.061718 19 6 0 -5.260532 -0.969395 0.133599 20 6 0 -4.733930 -0.399042 -2.159550 21 6 0 -3.286710 2.421438 1.449942 22 6 0 2.399189 -1.179558 2.382589 23 6 0 -5.637090 -0.774504 -1.183086 24 6 0 3.955957 -0.572925 0.480368 25 6 0 -2.977227 3.597039 -0.246688 26 6 0 5.120937 -0.527776 1.253869 27 6 0 4.037541 -0.266563 -0.881959 28 6 0 6.333089 -0.184574 0.687823 29 6 0 5.244988 0.077257 -1.459725 30 6 0 6.401467 0.120423 -0.675830 31 6 0 7.651555 0.473550 -1.265733 32 1 0 -1.516167 -1.984544 1.025802 33 1 0 -0.338947 1.115951 1.145649 34 1 0 -1.705544 0.376909 1.999105 35 1 0 -0.101741 -2.047470 -1.677243 36 1 0 -1.756315 -2.606970 -1.386011 37 1 0 -0.393781 -3.444133 -0.632788 38 1 0 -1.027186 1.259513 -1.300505 39 1 0 -2.679517 0.075291 -2.539577 40 1 0 -5.971722 -1.259391 0.891297 41 1 0 -5.066863 -0.257686 -3.176750 42 1 0 -3.654077 1.967717 2.355123 43 1 0 3.073911 -1.158356 3.220852 44 1 0 -3.099288 4.356414 -1.000688 45 1 0 5.085764 -0.766931 2.307107 46 1 0 3.138008 -0.301528 -1.477878 47 1 0 7.227692 -0.153353 1.292457 48 1 0 5.299077 0.312994 -2.512660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433426 0.000000 3 F 8.724213 4.673598 0.000000 4 O 4.518478 4.240069 6.279806 0.000000 5 N 4.941165 3.369972 6.039895 2.975022 0.000000 6 N 2.557699 5.337617 8.666713 3.075693 4.859177 7 N 5.852156 4.488473 6.283808 2.841098 1.350211 8 N 7.008586 4.511765 5.880300 4.799387 2.183554 9 N 9.328421 12.824819 15.686769 9.475608 11.223589 10 C 3.786563 2.865861 5.650521 1.406457 2.456048 11 C 2.829566 3.119050 6.344927 2.384935 3.809210 12 C 3.543305 2.884014 6.361675 2.398260 1.445155 13 C 4.970112 2.361542 4.124113 2.411447 2.822511 14 C 3.954059 4.140520 6.358366 2.807430 4.993354 15 C 1.743236 4.157653 7.805797 2.977077 4.290845 16 C 5.210244 1.351952 3.580576 3.719872 3.282700 17 C 6.197039 3.606241 3.605027 2.741956 3.624345 18 C 2.533447 6.251920 9.921620 4.310578 5.665143 19 C 6.521044 2.334063 2.340048 4.850428 4.315321 20 C 7.351622 4.101257 2.350004 4.127310 4.583475 21 C 5.785884 3.399631 5.780859 4.212644 1.338844 22 C 1.710285 5.996621 10.106026 5.029069 5.791692 23 C 7.462402 3.583536 1.340257 4.976950 4.846857 24 C 3.971362 7.626328 11.066938 5.110507 6.666641 25 C 6.971953 4.997152 6.157560 4.057041 2.084010 26 C 4.692257 8.702094 12.365316 6.453693 7.744252 27 C 4.963194 8.061141 11.000591 4.867431 6.837385 28 C 6.063304 9.975263 13.459928 7.382176 8.796922 29 C 6.277350 9.419407 12.212196 6.038020 8.007111 30 C 6.748360 10.301834 13.394358 7.207004 8.918187 31 C 8.171126 11.690201 14.646900 8.435915 10.173217 32 H 2.788371 2.391904 6.061086 3.296030 4.032849 33 H 3.236646 3.872081 7.397211 2.524756 2.072514 34 H 3.184759 2.297558 6.429507 3.339602 2.055353 35 H 4.386930 4.974142 6.909983 2.510693 5.181552 36 H 4.820646 3.959643 5.425352 3.092921 5.111928 37 H 3.909455 4.667217 7.042209 3.831388 5.900315 38 H 5.131388 4.526915 6.302543 0.971617 2.522103 39 H 6.390549 4.478974 4.486515 2.329508 3.892090 40 H 6.939088 2.573554 2.603296 5.817702 4.983202 41 H 8.298961 5.180626 2.589107 4.749577 5.407961 42 H 5.648210 2.991229 5.848476 4.863949 2.123785 43 H 2.442464 6.800091 11.063082 6.058327 6.586998 44 H 7.925154 5.990410 6.566546 4.655567 3.121599 45 H 4.421186 8.664673 12.603349 6.928200 7.921600 46 H 4.892587 7.453044 10.082610 3.979375 6.236267 47 H 6.760154 10.823928 14.448680 8.405866 9.670237 48 H 7.097969 9.901934 12.328699 6.219857 8.365265 6 7 8 9 10 6 N 0.000000 7 N 5.204248 0.000000 8 N 7.028854 2.251474 0.000000 9 N 7.589674 10.928266 13.015645 0.000000 10 C 3.206311 2.955301 4.401961 10.344682 0.000000 11 C 2.479839 4.452474 5.824868 10.010363 1.553481 12 C 3.578670 2.420384 3.594063 10.433177 1.543458 13 C 4.636232 3.280936 4.147231 11.760788 1.526420 14 C 2.980765 5.377117 6.881306 10.012334 2.539416 15 C 1.295276 4.924651 6.456403 8.845459 2.526165 16 C 5.505435 4.074059 4.245691 12.877477 2.557936 17 C 5.434210 3.598193 4.517508 12.114008 2.540597 18 C 1.375815 6.065105 7.817160 6.845021 4.389916 19 C 6.826950 4.960159 4.705677 14.160291 3.846164 20 C 6.768998 4.565290 4.953384 13.457884 3.829750 21 C 6.083715 2.197316 1.321118 12.484983 3.520795 22 C 2.309369 6.452679 7.902997 7.752184 4.739267 23 C 7.345225 5.140300 5.021190 14.397712 4.310267 24 C 2.448551 6.839153 8.751593 5.378747 5.506121 25 C 6.509856 1.320299 1.352119 12.078686 4.057655 26 C 3.734603 7.966546 9.785653 4.820140 6.773434 27 C 2.820664 6.750701 8.845783 4.820469 5.595313 28 C 4.865379 8.866233 10.773850 3.501932 7.877976 29 C 4.202124 7.787354 9.924676 3.501710 6.886915 30 C 5.056140 8.789490 10.841456 2.586251 7.931262 31 C 6.448597 9.943032 12.020613 1.159574 9.251080 32 H 3.318618 4.916824 5.905592 10.905131 2.132806 33 H 3.018518 2.715309 4.196018 9.465848 2.150647 34 H 3.978303 3.295412 3.911179 11.034950 2.194117 35 H 2.728102 5.317585 7.084680 9.208042 2.809797 36 H 4.013433 5.452043 6.765693 10.960105 2.750839 37 H 3.219108 6.383888 7.831062 10.050984 3.485424 38 H 3.790422 2.022742 4.123669 9.717768 1.926987 39 H 5.191809 3.546971 4.890721 11.395407 2.708296 40 H 7.568831 5.763589 5.187843 15.011318 4.704377 41 H 7.498614 5.172442 5.592284 13.846236 4.699438 42 H 6.387239 3.221637 2.148650 13.042073 3.915851 43 H 3.348734 7.281980 8.627164 7.722345 5.747016 44 H 7.239863 2.096559 2.144286 12.326623 4.891221 45 H 4.094966 8.303488 9.956676 5.620073 7.044608 46 H 2.439096 6.067838 8.220665 5.636901 4.839991 47 H 5.828571 9.780551 11.619311 3.483845 8.844212 48 H 4.828670 7.987545 10.190001 3.483535 7.230796 11 12 13 14 15 11 C 0.000000 12 C 2.538276 0.000000 13 C 2.516120 2.524394 0.000000 14 C 1.526016 3.890852 3.054009 0.000000 15 C 1.500162 2.876505 3.848267 2.482254 0.000000 16 C 3.166279 3.065147 1.390058 3.838595 4.484042 17 C 3.538531 3.649035 1.392207 3.573180 4.871471 18 C 3.660008 4.401070 5.861165 4.259254 2.213813 19 C 4.436981 4.368962 2.443194 4.849794 5.816367 20 C 4.712587 4.803901 2.431752 4.633062 6.126363 21 C 4.793265 2.523243 3.432192 5.994421 5.377005 22 C 3.901931 4.473836 6.137235 4.769722 2.429266 23 C 5.049947 5.066275 2.783863 5.155740 6.497179 24 C 4.919920 5.544817 6.994129 5.289981 3.574091 25 C 5.581895 3.464060 3.998272 6.491640 6.157174 26 C 6.148156 6.641991 8.275861 6.582200 4.716050 27 C 5.193922 5.856762 7.018441 5.293076 4.109246 28 C 7.334851 7.787568 9.377963 7.640687 5.960128 29 C 6.552311 7.127287 8.284413 6.557498 5.490954 30 C 7.512506 8.004012 9.386099 7.633868 6.288033 31 C 8.884212 9.333581 10.683965 8.931741 7.696452 32 H 1.090410 2.802034 2.632181 2.152568 2.108892 33 H 2.846996 1.088497 3.443979 4.169453 2.625630 34 H 2.715794 1.085477 2.893246 4.193736 3.015360 35 H 2.153254 4.161431 3.517024 1.086995 2.720450 36 H 2.163790 4.222168 2.678623 1.088683 3.432373 37 H 2.157602 4.687470 3.994299 1.088448 2.727163 38 H 3.217883 2.428081 2.676729 3.756311 3.736718 39 H 3.718468 3.897175 2.125198 3.561222 4.885827 40 H 5.153878 5.039867 3.415772 5.640478 6.466073 41 H 5.587763 5.716840 3.414000 5.323780 6.974828 42 H 4.944724 2.859080 3.758421 6.230466 5.516978 43 H 4.933375 5.329910 7.130597 5.814582 3.485183 44 H 6.436078 4.443705 4.779872 7.212158 7.011221 45 H 6.334660 6.773231 8.533455 6.910963 4.843340 46 H 4.540148 5.301743 6.187176 4.506294 3.702327 47 H 8.272176 8.666210 10.353241 8.623806 6.853526 48 H 7.012332 7.592165 8.541523 6.864685 6.119756 16 17 18 19 20 16 C 0.000000 17 C 2.366274 0.000000 18 C 6.619034 6.743654 0.000000 19 C 1.380350 2.780327 7.973317 0.000000 20 C 2.749455 1.388173 8.081402 2.420981 0.000000 21 C 3.410949 4.182110 6.837006 4.138415 4.803956 22 C 6.631849 7.218653 1.368581 7.985828 8.492445 23 C 2.357773 2.379777 8.595397 1.383271 1.382083 24 C 7.888215 7.715411 1.466497 9.231527 9.083696 25 C 4.525841 4.135301 7.347749 5.119611 4.765891 26 C 9.090143 9.062557 2.502853 10.451072 10.430072 27 C 8.092445 7.500845 2.474474 9.379738 8.865015 28 C 10.282508 10.052039 3.768516 11.633364 11.429455 29 C 9.408338 8.663595 3.750610 10.677083 10.014760 30 C 10.429848 9.878058 4.258801 11.740744 11.245814 31 C 11.772755 11.092735 5.685458 13.067602 12.448316 32 H 2.762513 3.831068 4.305352 3.980807 4.797321 33 H 4.117830 4.453438 3.631472 5.440120 5.703983 34 H 2.948166 4.200713 4.651658 4.234451 5.202656 35 H 4.557487 3.782317 4.045261 5.572658 4.940355 36 H 3.380821 2.936854 5.318460 4.155768 3.786753 37 H 4.559821 4.568876 4.300744 5.513342 5.517289 38 H 3.949193 2.842183 4.895812 4.994587 4.150749 39 H 3.343331 1.079621 6.517609 3.859906 2.142434 40 H 2.146503 3.859162 8.638092 1.078886 3.402940 41 H 3.828933 2.159408 8.837481 3.391526 1.079593 42 H 3.353574 4.695467 7.066283 4.017771 5.210557 43 H 7.544203 8.250285 2.210310 8.889869 9.512501 44 H 5.393349 4.648210 8.085635 5.858483 5.160366 45 H 9.206123 9.448425 2.733132 10.574070 10.794107 46 H 7.339156 6.553548 2.660360 8.577783 7.901999 47 H 11.206781 11.074434 4.640878 12.568397 12.452193 48 H 9.751109 8.751559 4.615184 10.961412 10.064438 21 22 23 24 25 21 C 0.000000 22 C 6.794590 0.000000 23 C 4.761425 8.801130 0.000000 24 C 7.896994 2.531792 9.738288 0.000000 25 C 2.087192 7.657338 5.202125 8.123192 0.000000 26 C 8.912061 3.017737 11.033348 1.399114 9.211190 27 C 8.142959 3.764974 9.692635 1.398731 8.033552 28 C 9.995632 4.397476 12.129860 2.417564 10.092368 29 C 9.314033 4.943837 10.918866 2.418326 9.025804 30 C 10.182060 5.202124 12.082427 2.792498 10.011539 31 C 11.437430 6.605329 13.347381 4.219174 11.125001 32 H 4.767326 4.221242 4.829637 5.677526 5.908299 33 H 3.238240 3.781107 6.088280 4.662735 3.880067 34 H 2.642304 4.406641 5.187402 5.938126 4.126742 35 H 6.316206 4.846664 5.701291 4.826435 6.494258 36 H 5.972406 5.788614 4.296455 6.344348 6.424828 37 H 6.863799 4.692704 5.909487 5.329462 7.510085 38 H 3.744393 5.590553 5.040063 5.600093 3.221369 39 H 4.667907 7.183009 3.362953 7.319137 4.212919 40 H 4.590194 8.503086 2.156423 9.959865 5.817811 41 H 5.634973 9.354037 2.137044 9.740901 5.273590 42 H 1.077114 6.822618 4.896023 8.239064 3.143603 43 H 7.510563 1.076283 9.768498 2.937854 8.441202 44 H 3.128074 8.504516 5.727131 8.733178 1.077063 45 H 8.999931 2.719125 11.276573 2.156636 9.517243 46 H 7.567277 4.027405 8.792778 2.139492 7.356001 47 H 10.826219 5.055287 13.115516 3.397025 10.980655 48 H 9.688318 5.882221 11.070238 3.398094 9.187861 26 27 28 29 30 26 C 0.000000 27 C 2.409095 0.000000 28 C 1.381126 2.782172 0.000000 29 C 2.782993 1.382010 2.421670 0.000000 30 C 2.404923 2.404244 1.399017 1.397783 0.000000 31 C 3.708784 3.708928 2.447011 2.446681 1.426677 32 H 6.798921 6.118389 8.060083 7.492802 8.367518 33 H 5.702971 5.017588 6.813005 6.248775 7.052803 34 H 6.926375 6.457369 8.164211 7.769375 8.540766 35 H 6.178774 4.575780 7.104292 5.757542 6.927792 36 H 7.654319 6.268998 8.695243 7.498583 8.630899 37 H 6.517417 5.458539 7.590752 6.699233 7.673545 38 H 6.893376 5.306180 7.759670 6.384609 7.541394 39 H 8.694884 6.927008 9.576571 7.997741 9.270375 40 H 11.122670 10.213496 12.353340 11.538133 12.548130 41 H 11.112812 9.389159 12.037407 10.459188 11.743940 42 H 9.189184 8.638964 10.351605 9.865103 10.663636 43 H 2.908086 4.307776 4.241076 5.305479 5.281290 44 H 9.823973 8.504137 10.603838 9.388761 10.407377 45 H 1.080621 3.394007 2.125333 3.863551 3.378814 46 H 3.383140 1.079584 3.861669 2.140835 3.386958 47 H 2.140117 3.862378 1.080218 3.399824 2.152151 48 H 3.863337 2.141622 3.399978 1.080356 2.150882 31 32 33 34 35 31 C 0.000000 32 H 9.764246 0.000000 33 H 8.371115 3.318626 0.000000 34 H 9.910793 2.561179 1.772614 0.000000 35 H 8.163240 3.051395 4.246436 4.686718 0.000000 36 H 9.900105 2.502384 4.719997 4.512772 1.770725 37 H 8.970858 2.478118 4.894917 4.821612 1.768287 38 H 8.714327 4.021780 2.545182 3.482324 3.454637 39 H 10.416926 4.278812 4.487999 4.651799 3.448864 40 H 13.901423 4.516183 6.118423 4.701594 6.455628 41 H 12.881958 5.766362 6.551580 6.204083 5.486737 42 H 11.964968 4.685949 3.630209 2.540512 6.708263 43 H 6.614180 5.154575 4.596362 5.166517 5.904797 44 H 11.433614 6.842564 4.767268 5.174722 7.103010 45 H 4.570259 6.834458 5.858474 6.893845 6.665211 46 H 4.584525 5.546377 4.580541 6.000807 3.685652 47 H 2.667771 8.937530 7.673768 8.976817 8.131875 48 H 2.667351 8.015419 6.768699 8.332156 5.953029 36 37 38 39 40 36 H 0.000000 37 H 1.767678 0.000000 38 H 3.935560 4.792842 0.000000 39 H 3.062277 4.609423 2.380732 0.000000 40 H 4.977124 6.181372 5.966349 4.938713 0.000000 41 H 4.436847 6.201845 4.705441 2.493247 4.286163 42 H 6.206878 6.988938 4.556942 5.337521 4.234205 43 H 6.830282 5.665704 6.565649 8.234462 9.341334 44 H 7.102167 8.264603 3.738221 4.568633 6.585420 45 H 7.989925 6.770214 7.381699 9.192349 11.158630 46 H 5.410905 4.802465 4.451645 5.925605 9.461378 47 H 9.690552 8.521892 8.767134 10.624950 13.251746 48 H 7.718425 7.075207 6.510516 7.982180 11.878141 41 42 43 44 45 41 H 0.000000 42 H 6.127805 0.000000 43 H 10.392917 7.469113 0.000000 44 H 5.467770 4.156336 9.292066 0.000000 45 H 11.550231 9.157806 2.244035 10.207118 0.000000 46 H 8.379020 8.122425 4.776644 7.799231 4.282110 47 H 13.082078 11.137374 4.688564 11.499697 2.448234 48 H 10.402855 10.324359 6.323716 9.442873 4.943874 46 47 48 46 H 0.000000 47 H 4.941885 0.000000 48 H 2.473587 4.291381 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900899 0.0620266 0.0603177 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3736704914 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3338546052 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125083.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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 727. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 808 239. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 727. Iteration 1 A^-1*A deviation from orthogonality is 1.74D-15 for 3315 2912. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55927188 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 0.000000640 -0.000003257 -0.000002014 2 9 0.000000402 -0.000003333 -0.000000817 3 9 0.000000119 0.000000026 -0.000000525 4 8 -0.000000225 0.000001380 0.000000630 5 7 -0.000000547 -0.000001712 0.000003006 6 7 0.000000270 0.000000124 -0.000001373 7 7 -0.000000810 -0.000000155 0.000003886 8 7 -0.000000925 -0.000002229 0.000005111 9 7 -0.000000410 0.000004802 0.000000374 10 6 0.000000017 -0.000000287 0.000000021 11 6 0.000000446 -0.000000624 -0.000001847 12 6 -0.000000146 -0.000001844 0.000001336 13 6 0.000000052 -0.000000203 -0.000000127 14 6 0.000000597 0.000001023 -0.000003093 15 6 0.000000471 -0.000001033 -0.000001741 16 6 0.000000220 -0.000001723 -0.000000540 17 6 -0.000000137 0.000001411 0.000000134 18 6 0.000000324 -0.000000661 -0.000001375 19 6 0.000000255 -0.000001692 -0.000000699 20 6 -0.000000111 0.000001511 0.000000028 21 6 -0.000000649 -0.000002848 0.000003645 22 6 0.000000525 -0.000002488 -0.000001635 23 6 0.000000091 -0.000000046 -0.000000400 24 6 0.000000195 0.000000487 -0.000000979 25 6 -0.000001075 -0.000000539 0.000005185 26 6 0.000000228 -0.000000207 -0.000001019 27 6 -0.000000035 0.000002323 -0.000000595 28 6 0.000000075 0.000000892 -0.000000675 29 6 -0.000000172 0.000003437 -0.000000223 30 6 -0.000000120 0.000002736 -0.000000305 31 6 -0.000000266 0.000003868 0.000000081 32 1 0.000000629 -0.000001812 -0.000002372 33 1 -0.000000241 -0.000001626 0.000001647 34 1 0.000000037 -0.000003157 0.000000788 35 1 0.000000405 0.000002196 -0.000002580 36 1 0.000000594 0.000001336 -0.000003184 37 1 0.000000901 0.000000726 -0.000004420 38 1 -0.000000508 0.000001437 0.000001902 39 1 -0.000000273 0.000002610 0.000000472 40 1 0.000000415 -0.000002905 -0.000001012 41 1 -0.000000237 0.000002773 0.000000244 42 1 -0.000000376 -0.000004185 0.000003065 43 1 0.000000595 -0.000003413 -0.000001681 44 1 -0.000001364 0.000000441 0.000006205 45 1 0.000000397 -0.000001618 -0.000001345 46 1 -0.000000072 0.000002859 -0.000000546 47 1 0.000000138 0.000000346 -0.000000710 48 1 -0.000000343 0.000004855 0.000000075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006205 RMS 0.000001820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000059 RMS 0.000000009 Search for a local minimum. Step number 118 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 118 DE= -8.64D-12 DEPred=-1.48D-11 R= 5.82D-01 Trust test= 5.82D-01 RLast= 4.94D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 0 0 Eigenvalues --- 0.00144 0.00264 0.00341 0.00393 0.00638 Eigenvalues --- 0.00868 0.00988 0.01309 0.01497 0.01607 Eigenvalues --- 0.01812 0.01877 0.01976 0.02123 0.02134 Eigenvalues --- 0.02181 0.02187 0.02201 0.02232 0.02238 Eigenvalues --- 0.02245 0.02253 0.02256 0.02287 0.02297 Eigenvalues --- 0.02309 0.02316 0.02321 0.02335 0.02515 Eigenvalues --- 0.02548 0.02669 0.03242 0.03333 0.04063 Eigenvalues --- 0.04845 0.04961 0.05237 0.05468 0.05670 Eigenvalues --- 0.05743 0.05753 0.06045 0.06627 0.06841 Eigenvalues --- 0.07615 0.08348 0.08611 0.09399 0.12500 Eigenvalues --- 0.14579 0.15322 0.15501 0.15991 0.15998 Eigenvalues --- 0.15999 0.16004 0.16007 0.16013 0.16021 Eigenvalues --- 0.16028 0.16077 0.16112 0.16564 0.17422 Eigenvalues --- 0.18140 0.20184 0.20686 0.21859 0.22200 Eigenvalues --- 0.22418 0.22815 0.23141 0.23991 0.24127 Eigenvalues --- 0.24268 0.24756 0.24804 0.24974 0.25061 Eigenvalues --- 0.25236 0.25896 0.26712 0.27120 0.28002 Eigenvalues --- 0.28697 0.29505 0.30087 0.30863 0.32365 Eigenvalues --- 0.33315 0.33844 0.34277 0.34818 0.34972 Eigenvalues --- 0.35042 0.35059 0.35368 0.35559 0.35889 Eigenvalues --- 0.35941 0.35949 0.36000 0.36028 0.36070 Eigenvalues --- 0.36154 0.36387 0.36527 0.36548 0.37076 Eigenvalues --- 0.37586 0.41809 0.42515 0.42749 0.43107 Eigenvalues --- 0.43555 0.44867 0.45488 0.46502 0.47040 Eigenvalues --- 0.47270 0.47529 0.48035 0.48327 0.48417 Eigenvalues --- 0.48729 0.49870 0.50559 0.51438 0.52897 Eigenvalues --- 0.53536 0.53925 0.56267 0.57042 0.61984 Eigenvalues --- 0.65267 0.66733 1.28771 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-1.06547179D-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= 1.43590595D-03 Skip linear search -- no minimum in search direction. 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 3.29424 0.00000 0.00000 0.00000 0.00000 3.29424 R2 3.23197 0.00000 0.00000 -0.00000 -0.00000 3.23197 R3 2.55482 0.00000 0.00000 0.00000 0.00000 2.55482 R4 2.53272 -0.00000 0.00000 0.00000 0.00000 2.53272 R5 2.65782 0.00000 0.00000 0.00000 0.00000 2.65782 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55153 0.00000 0.00000 0.00000 0.00000 2.55153 R8 2.73095 0.00000 0.00000 0.00000 0.00000 2.73095 R9 2.53005 0.00000 0.00000 0.00000 0.00000 2.53005 R10 2.44772 -0.00000 0.00000 -0.00000 -0.00000 2.44772 R11 2.59991 -0.00000 0.00000 0.00000 0.00000 2.59991 R12 2.49500 -0.00000 0.00000 -0.00000 -0.00000 2.49500 R13 2.49655 -0.00000 0.00000 -0.00000 -0.00000 2.49655 R14 2.55513 0.00000 0.00000 0.00000 0.00000 2.55513 R15 2.19128 -0.00000 0.00000 -0.00000 -0.00000 2.19128 R16 2.93565 0.00000 0.00000 0.00000 0.00000 2.93565 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88452 0.00000 0.00000 -0.00000 -0.00000 2.88452 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83490 0.00000 0.00000 0.00000 0.00000 2.83490 R21 2.06058 0.00000 0.00000 0.00000 0.00000 2.06058 R22 2.05696 0.00000 0.00000 0.00000 0.00000 2.05696 R23 2.05125 0.00000 0.00000 0.00000 0.00000 2.05125 R24 2.62683 0.00000 0.00000 0.00000 0.00000 2.62683 R25 2.63089 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 -0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.05731 0.00000 0.00000 0.00000 0.00000 2.05731 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62327 -0.00000 0.00000 -0.00000 -0.00000 2.62327 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58624 0.00000 0.00000 0.00000 0.00000 2.58624 R33 2.77128 0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61400 -0.00000 0.00000 -0.00000 -0.00000 2.61400 R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 -0.00000 0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64394 -0.00000 0.00000 0.00000 0.00000 2.64394 R41 2.64322 0.00000 0.00000 -0.00000 -0.00000 2.64322 R42 2.03536 0.00000 0.00000 0.00000 0.00000 2.03536 R43 2.60995 0.00000 0.00000 -0.00000 -0.00000 2.60995 R44 2.04208 -0.00000 0.00000 0.00000 0.00000 2.04208 R45 2.61162 0.00000 0.00000 0.00000 0.00000 2.61162 R46 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R47 2.64376 0.00000 0.00000 0.00000 0.00000 2.64376 R48 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64143 -0.00000 0.00000 -0.00000 -0.00000 2.64143 R50 2.04158 0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69603 -0.00000 0.00000 0.00000 0.00000 2.69603 A1 1.56030 -0.00000 0.00000 -0.00000 -0.00000 1.56030 A2 1.86446 -0.00000 0.00000 0.00000 0.00000 1.86446 A3 2.09305 0.00000 0.00000 -0.00000 -0.00000 2.09305 A4 1.91283 0.00000 0.00000 0.00000 0.00000 1.91283 A5 2.26839 -0.00000 0.00000 -0.00000 -0.00000 2.26839 A6 1.95332 0.00000 0.00000 0.00000 0.00000 1.95332 A7 1.79044 -0.00000 0.00000 -0.00000 -0.00000 1.79044 A8 1.79170 0.00000 0.00000 0.00000 0.00000 1.79170 A9 1.87202 0.00000 0.00000 -0.00000 -0.00000 1.87202 A10 1.89700 0.00000 0.00000 -0.00000 -0.00000 1.89700 A11 1.92941 -0.00000 0.00000 0.00000 0.00000 1.92941 A12 1.92145 -0.00000 0.00000 0.00000 0.00000 1.92145 A13 1.91215 0.00000 0.00000 0.00000 0.00000 1.91215 A14 1.93090 -0.00000 0.00000 -0.00000 -0.00000 1.93090 A15 1.93901 0.00000 0.00000 -0.00000 -0.00000 1.93901 A16 1.94823 -0.00000 0.00000 0.00000 0.00000 1.94823 A17 1.85396 -0.00000 0.00000 0.00000 0.00000 1.85396 A18 1.92368 0.00000 0.00000 0.00000 0.00000 1.92368 A19 1.91271 -0.00000 0.00000 -0.00000 -0.00000 1.91271 A20 1.88398 0.00000 0.00000 -0.00000 -0.00000 1.88398 A21 1.92838 -0.00000 0.00000 -0.00000 -0.00000 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-0.00000 -3.13963 D102 0.00728 -0.00000 0.00000 -0.00000 -0.00000 0.00728 D103 0.00227 0.00000 0.00000 -0.00000 -0.00000 0.00227 D104 -3.13401 -0.00000 0.00000 -0.00000 -0.00000 -3.13401 D105 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 D106 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D107 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D108 -3.14141 -0.00000 0.00000 0.00000 0.00000 -3.14141 D109 -0.00169 -0.00000 0.00000 0.00000 0.00000 -0.00169 D110 -3.14041 -0.00000 0.00000 -0.00000 -0.00000 -3.14041 D111 3.13466 -0.00000 0.00000 0.00000 0.00000 3.13466 D112 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00406 D113 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D114 -3.14099 -0.00000 0.00000 -0.00000 -0.00000 -3.14099 D115 3.13998 0.00000 0.00000 -0.00000 -0.00000 3.13998 D116 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D118 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13897 0.00000 0.00000 0.00000 0.00000 3.13898 D120 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D121 0.00059 0.00000 0.00000 -0.00000 -0.00000 0.00059 D122 3.14076 -0.00000 0.00000 0.00000 0.00000 3.14076 D123 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000059 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-6.649111D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746893 -1.564129 2.599597 2 9 0 -3.557588 -0.955820 1.729733 3 9 0 -6.923196 -0.957230 -1.512982 4 8 0 -0.782842 0.323488 -1.210052 5 7 0 -2.190905 1.985914 0.815892 6 7 0 1.565312 -1.041175 0.233475 7 7 0 -1.983120 2.729349 -0.291899 8 7 0 -3.806833 3.454473 0.811460 9 7 0 8.667543 0.760205 -1.745540 10 6 0 -1.504056 -0.181386 -0.113205 11 6 0 -0.862953 -1.542766 0.272714 12 6 0 -1.381220 0.814030 1.059962 13 6 0 -2.968625 -0.393987 -0.487100 14 6 0 -0.774572 -2.470492 -0.935690 15 6 0 0.493556 -1.360723 0.886903 16 6 0 -3.929622 -0.773402 0.442841 17 6 0 -3.407217 -0.212891 -1.795948 18 6 0 2.658498 -0.932429 1.061716 19 6 0 -5.260531 -0.969398 0.133597 20 6 0 -4.733929 -0.399038 -2.159551 21 6 0 -3.286717 2.421433 1.449945 22 6 0 2.399189 -1.179552 2.382588 23 6 0 -5.637089 -0.774504 -1.183089 24 6 0 3.955958 -0.572926 0.480366 25 6 0 -2.977231 3.597039 -0.246681 26 6 0 5.120936 -0.527763 1.253871 27 6 0 4.037546 -0.266579 -0.881964 28 6 0 6.333089 -0.184564 0.687825 29 6 0 5.244993 0.077238 -1.459730 30 6 0 6.401470 0.120416 -0.675832 31 6 0 7.651560 0.473541 -1.265735 32 1 0 -1.516165 -1.984544 1.025801 33 1 0 -0.338950 1.115952 1.145654 34 1 0 -1.705547 0.376906 1.999107 35 1 0 -0.101741 -2.047464 -1.677245 36 1 0 -1.756313 -2.606966 -1.386013 37 1 0 -0.393778 -3.444129 -0.632793 38 1 0 -1.027186 1.259519 -1.300499 39 1 0 -2.679517 0.075299 -2.539575 40 1 0 -5.971721 -1.259399 0.891293 41 1 0 -5.066862 -0.257678 -3.176750 42 1 0 -3.654086 1.967709 2.355124 43 1 0 3.073911 -1.158350 3.220851 44 1 0 -3.099293 4.356416 -1.000679 45 1 0 5.085760 -0.766905 2.307112 46 1 0 3.138015 -0.301554 -1.477885 47 1 0 7.227690 -0.153333 1.292460 48 1 0 5.299086 0.312963 -2.512668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433426 0.000000 3 F 8.724214 4.673598 0.000000 4 O 4.518474 4.240069 6.279806 0.000000 5 N 4.941160 3.369974 6.039895 2.975022 0.000000 6 N 2.557699 5.337619 8.666713 3.075695 4.859181 7 N 5.852151 4.488475 6.283809 2.841098 1.350211 8 N 7.008582 4.511766 5.880295 4.799386 2.183554 9 N 9.328421 12.824823 15.686772 9.475613 11.223600 10 C 3.786561 2.865861 5.650521 1.406457 2.456048 11 C 2.829566 3.119049 6.344928 2.384935 3.809210 12 C 3.543301 2.884015 6.361675 2.398260 1.445155 13 C 4.970111 2.361542 4.124113 2.411447 2.822511 14 C 3.954061 4.140517 6.358365 2.807430 4.993354 15 C 1.743236 4.157653 7.805797 2.977076 4.290845 16 C 5.210243 1.351953 3.580576 3.719872 3.282701 17 C 6.197038 3.606242 3.605027 2.741956 3.624343 18 C 2.533447 6.251922 9.921621 4.310578 5.665145 19 C 6.521044 2.334063 2.340048 4.850428 4.315322 20 C 7.351622 4.101258 2.350004 4.127310 4.583473 21 C 5.785881 3.399631 5.780855 4.212642 1.338844 22 C 1.710285 5.996622 10.106026 5.029067 5.791690 23 C 7.462402 3.583536 1.340257 4.976950 4.846856 24 C 3.971363 7.626330 11.066939 5.110508 6.666646 25 C 6.971948 4.997155 6.157558 4.057040 2.084010 26 C 4.692257 8.702095 12.365315 6.453691 7.744250 27 C 4.963194 8.061146 11.000593 4.867439 6.837400 28 C 6.063304 9.975265 13.459928 7.382176 8.796923 29 C 6.277350 9.419412 12.212199 6.038027 8.007127 30 C 6.748360 10.301838 13.394359 7.207008 8.918197 31 C 8.171126 11.690205 14.646902 8.435919 10.173227 32 H 2.788372 2.391903 6.061087 3.296030 4.032849 33 H 3.236640 3.872082 7.397211 2.524756 2.072514 34 H 3.184756 2.297559 6.429506 3.339602 2.055353 35 H 4.386932 4.974140 6.909981 2.510693 5.181551 36 H 4.820647 3.959640 5.425350 3.092922 5.111927 37 H 3.909459 4.667215 7.042208 3.831388 5.900315 38 H 5.131383 4.526916 6.302544 0.971617 2.522103 39 H 6.390548 4.478974 4.486515 2.329508 3.892088 40 H 6.939088 2.573554 2.603296 5.817702 4.983203 41 H 8.298960 5.180626 2.589107 4.749577 5.407959 42 H 5.648209 2.991228 5.848469 4.863947 2.123785 43 H 2.442464 6.800091 11.063082 6.058324 6.586996 44 H 7.925149 5.990412 6.566546 4.655566 3.121599 45 H 4.421186 8.664671 12.603348 6.928195 7.921591 46 H 4.892588 7.453052 10.082614 3.979388 6.236290 47 H 6.760154 10.823928 14.448679 8.405864 9.670234 48 H 7.097970 9.901941 12.328703 6.219868 8.365288 6 7 8 9 10 6 N 0.000000 7 N 5.204251 0.000000 8 N 7.028858 2.251474 0.000000 9 N 7.589674 10.928276 13.015659 0.000000 10 C 3.206313 2.955302 4.401960 10.344687 0.000000 11 C 2.479839 4.452474 5.824867 10.010363 1.553481 12 C 3.578674 2.420384 3.594063 10.433186 1.543458 13 C 4.636233 3.280937 4.147228 11.760792 1.526420 14 C 2.980763 5.377117 6.881304 10.012332 2.539416 15 C 1.295276 4.924651 6.456404 8.845459 2.526165 16 C 5.505436 4.074061 4.245690 12.877481 2.557936 17 C 5.434211 3.598193 4.517503 12.114011 2.540597 18 C 1.375815 6.065106 7.817163 6.845021 4.389917 19 C 6.826951 4.960161 4.705675 14.160294 3.846164 20 C 6.768999 4.565290 4.953378 13.457886 3.829750 21 C 6.083719 2.197316 1.321118 12.484997 3.520793 22 C 2.309369 6.452675 7.902996 7.752184 4.739266 23 C 7.345226 5.140301 5.021186 14.397715 4.310267 24 C 2.448551 6.839157 8.751599 5.378748 5.506123 25 C 6.509860 1.320299 1.352119 12.078699 4.057654 26 C 3.734603 7.966542 9.785652 4.820140 6.773433 27 C 2.820664 6.750717 8.845801 4.820469 5.595320 28 C 4.865379 8.866233 10.773852 3.501932 7.877976 29 C 4.202124 7.787371 9.924695 3.501710 6.886922 30 C 5.056141 8.789498 10.841467 2.586251 7.931266 31 C 6.448597 9.943042 12.020626 1.159574 9.251084 32 H 3.318618 4.916824 5.905591 10.905131 2.132806 33 H 3.018523 2.715309 4.196019 9.465859 2.150647 34 H 3.978307 3.295412 3.911179 11.034958 2.194117 35 H 2.728101 5.317585 7.084678 9.208040 2.809797 36 H 4.013432 5.452043 6.765690 10.960104 2.750839 37 H 3.219106 6.383889 7.831061 10.050979 3.485424 38 H 3.790423 2.022742 4.123667 9.717775 1.926987 39 H 5.191810 3.546970 4.890715 11.395409 2.708296 40 H 7.568832 5.763592 5.187842 15.011321 4.704377 41 H 7.498615 5.172442 5.592277 13.846238 4.699438 42 H 6.387243 3.221638 2.148650 13.042087 3.915850 43 H 3.348734 7.281976 8.627163 7.722345 5.747015 44 H 7.239866 2.096559 2.144286 12.326637 4.891220 45 H 4.094967 8.303476 9.956667 5.620073 7.044604 46 H 2.439096 6.067863 8.220690 5.636901 4.840002 47 H 5.828571 9.780546 11.619308 3.483845 8.844211 48 H 4.828670 7.987569 10.190028 3.483535 7.230805 11 12 13 14 15 11 C 0.000000 12 C 2.538276 0.000000 13 C 2.516121 2.524393 0.000000 14 C 1.526016 3.890852 3.054008 0.000000 15 C 1.500162 2.876505 3.848267 2.482254 0.000000 16 C 3.166278 3.065148 1.390058 3.838593 4.484043 17 C 3.538531 3.649034 1.392207 3.573180 4.871472 18 C 3.660008 4.401073 5.861166 4.259254 2.213813 19 C 4.436981 4.368962 2.443194 4.849792 5.816367 20 C 4.712588 4.803900 2.431752 4.633062 6.126363 21 C 4.793264 2.523243 3.432189 5.994419 5.377006 22 C 3.901931 4.473835 6.137235 4.769723 2.429266 23 C 5.049947 5.066275 2.783863 5.155740 6.497179 24 C 4.919920 5.544822 6.994131 5.289980 3.574091 25 C 5.581894 3.464060 3.998271 6.491639 6.157174 26 C 6.148156 6.641990 8.275860 6.582202 4.716050 27 C 5.193922 5.856775 7.018446 5.293071 4.109247 28 C 7.334852 7.787569 9.377963 7.640688 5.960128 29 C 6.552312 7.127300 8.284418 6.557493 5.490954 30 C 7.512507 8.004020 9.386102 7.633866 6.288033 31 C 8.884213 9.333590 10.683969 8.931739 7.696453 32 H 1.090410 2.802034 2.632181 2.152568 2.108892 33 H 2.846996 1.088497 3.443979 4.169453 2.625631 34 H 2.715795 1.085477 2.893246 4.193736 3.015362 35 H 2.153254 4.161432 3.517023 1.086995 2.720450 36 H 2.163790 4.222168 2.678622 1.088683 3.432373 37 H 2.157602 4.687470 3.994299 1.088448 2.727163 38 H 3.217883 2.428081 2.676730 3.756312 3.736717 39 H 3.718469 3.897174 2.125198 3.561224 4.885828 40 H 5.153877 5.039867 3.415772 5.640476 6.466073 41 H 5.587764 5.716839 3.414000 5.323781 6.974829 42 H 4.944723 2.859080 3.758417 6.230463 5.516979 43 H 4.933375 5.329908 7.130596 5.814583 3.485183 44 H 6.436078 4.443705 4.779872 7.212158 7.011220 45 H 6.334661 6.773224 8.533452 6.910967 4.843341 46 H 4.540149 5.301762 6.187184 4.506285 3.702327 47 H 8.272177 8.666209 10.353240 8.623809 6.853526 48 H 7.012332 7.592182 8.541530 6.864677 6.119756 16 17 18 19 20 16 C 0.000000 17 C 2.366274 0.000000 18 C 6.619035 6.743655 0.000000 19 C 1.380350 2.780327 7.973318 0.000000 20 C 2.749455 1.388173 8.081402 2.420981 0.000000 21 C 3.410947 4.182105 6.837010 4.138412 4.803950 22 C 6.631849 7.218652 1.368581 7.985828 8.492444 23 C 2.357773 2.379777 8.595398 1.383271 1.382083 24 C 7.888217 7.715412 1.466497 9.231529 9.083697 25 C 4.525842 4.135298 7.347750 5.119612 4.765888 26 C 9.090143 9.062556 2.502853 10.451072 10.430071 27 C 8.092450 7.500849 2.474474 9.379742 8.865019 28 C 10.282508 10.052039 3.768516 11.633364 11.429455 29 C 9.408343 8.663600 3.750610 10.677087 10.014764 30 C 10.429851 9.878061 4.258802 11.740747 11.245816 31 C 11.772759 11.092738 5.685459 13.067605 12.448318 32 H 2.762513 3.831069 4.305352 3.980807 4.797322 33 H 4.117830 4.453438 3.631475 5.440120 5.703982 34 H 2.948166 4.200712 4.651662 4.234451 5.202656 35 H 4.557485 3.782316 4.045261 5.572656 4.940354 36 H 3.380818 2.936855 5.318460 4.155765 3.786754 37 H 4.559820 4.568877 4.300743 5.513341 5.517289 38 H 3.949194 2.842184 4.895811 4.994589 4.150750 39 H 3.343331 1.079621 6.517609 3.859906 2.142434 40 H 2.146503 3.859162 8.638093 1.078886 3.402940 41 H 3.828933 2.159408 8.837481 3.391526 1.079593 42 H 3.353570 4.695461 7.066287 4.017766 5.210550 43 H 7.544203 8.250284 2.210310 8.889869 9.512500 44 H 5.393351 4.648208 8.085636 5.858484 5.160364 45 H 9.206121 9.448422 2.733132 10.574068 10.794105 46 H 7.339163 6.553555 2.660360 8.577789 7.902005 47 H 11.206781 11.074432 4.640878 12.568397 12.452192 48 H 9.751116 8.751566 4.615184 10.961417 10.064443 21 22 23 24 25 21 C 0.000000 22 C 6.794590 0.000000 23 C 4.761421 8.801130 0.000000 24 C 7.897001 2.531792 9.738289 0.000000 25 C 2.087192 7.657335 5.202124 8.123197 0.000000 26 C 8.912061 3.017737 11.033347 1.399114 9.211187 27 C 8.142975 3.764974 9.692638 1.398731 8.033569 28 C 9.995635 4.397476 12.129861 2.417564 10.092368 29 C 9.314051 4.943838 10.918870 2.418326 9.025822 30 C 10.182071 5.202124 12.082429 2.792498 10.011549 31 C 11.437443 6.605329 13.347383 4.219174 11.125013 32 H 4.767325 4.221242 4.829638 5.677526 5.908299 33 H 3.238241 3.781105 6.088279 4.662741 3.880067 34 H 2.642304 4.406641 5.187402 5.938131 4.126742 35 H 6.316204 4.846666 5.701289 4.826435 6.494257 36 H 5.972403 5.788615 4.296454 6.344347 6.424827 37 H 6.863797 4.692706 5.909487 5.329460 7.510084 38 H 3.744392 5.590550 5.040064 5.600095 3.221368 39 H 4.667902 7.183008 3.362953 7.319138 4.212915 40 H 4.590192 8.503086 2.156423 9.959866 5.817813 41 H 5.634967 9.354037 2.137044 9.740902 5.273586 42 H 1.077114 6.822620 4.896017 8.239072 3.143603 43 H 7.510563 1.076283 9.768498 2.937854 8.441198 44 H 3.128074 8.504513 5.727131 8.733182 1.077063 45 H 8.999923 2.719125 11.276571 2.156636 9.517232 46 H 7.567300 4.027406 8.792783 2.139492 7.356027 47 H 10.826218 5.055287 13.115515 3.397025 10.980650 48 H 9.688341 5.882221 11.070243 3.398094 9.187888 26 27 28 29 30 26 C 0.000000 27 C 2.409095 0.000000 28 C 1.381126 2.782172 0.000000 29 C 2.782992 1.382010 2.421670 0.000000 30 C 2.404923 2.404244 1.399017 1.397783 0.000000 31 C 3.708784 3.708928 2.447011 2.446681 1.426677 32 H 6.798921 6.118389 8.060084 7.492802 8.367518 33 H 5.702970 5.017604 6.813007 6.248790 7.052813 34 H 6.926375 6.457381 8.164214 7.769387 8.540774 35 H 6.178777 4.575776 7.104294 5.757538 6.927791 36 H 7.654321 6.268994 8.695244 7.498579 8.630898 37 H 6.517419 5.458530 7.590753 6.699224 7.673541 38 H 6.893372 5.306191 7.759669 6.384620 7.541398 39 H 8.694883 6.927012 9.576571 7.997746 9.270378 40 H 11.122670 10.213499 12.353341 11.538137 12.548133 41 H 11.112811 9.389162 12.037407 10.459191 11.743942 42 H 9.189186 8.638980 10.351610 9.865120 10.663647 43 H 2.908085 4.307776 4.241075 5.305480 5.281290 44 H 9.823969 8.504155 10.603838 9.388781 10.407387 45 H 1.080621 3.394007 2.125333 3.863551 3.378814 46 H 3.383140 1.079584 3.861669 2.140834 3.386958 47 H 2.140117 3.862378 1.080218 3.399824 2.152151 48 H 3.863337 2.141622 3.399978 1.080356 2.150882 31 32 33 34 35 31 C 0.000000 32 H 9.764246 0.000000 33 H 8.371125 3.318626 0.000000 34 H 9.910801 2.561179 1.772614 0.000000 35 H 8.163239 3.051395 4.246437 4.686719 0.000000 36 H 9.900104 2.502384 4.719998 4.512772 1.770725 37 H 8.970853 2.478118 4.894918 4.821612 1.768287 38 H 8.714333 4.021780 2.545181 3.482324 3.454637 39 H 10.416929 4.278814 4.487998 4.651798 3.448864 40 H 13.901426 4.516183 6.118423 4.701594 6.455626 41 H 12.881960 5.766363 6.551579 6.204082 5.486736 42 H 11.964981 4.685948 3.630210 2.540512 6.708261 43 H 6.614180 5.154575 4.596359 5.166517 5.904798 44 H 11.433626 6.842565 4.767268 5.174722 7.103009 45 H 4.570259 6.834459 5.858466 6.893840 6.665216 46 H 4.584524 5.546376 4.580564 6.000823 3.685643 47 H 2.667771 8.937530 7.673766 8.976816 8.131878 48 H 2.667351 8.015419 6.768719 8.332172 5.953022 36 37 38 39 40 36 H 0.000000 37 H 1.767678 0.000000 38 H 3.935561 4.792842 0.000000 39 H 3.062280 4.609425 2.380732 0.000000 40 H 4.977120 6.181370 5.966350 4.938713 0.000000 41 H 4.436848 6.201846 4.705442 2.493247 4.286163 42 H 6.206874 6.988936 4.556941 5.337516 4.234201 43 H 6.830283 5.665706 6.565645 8.234461 9.341334 44 H 7.102166 8.264602 3.738220 4.568629 6.585422 45 H 7.989929 6.770222 7.381691 9.192346 11.158629 46 H 5.410898 4.802450 4.451664 5.925612 9.461383 47 H 9.690555 8.521896 8.767130 10.624948 13.251746 48 H 7.718419 7.075194 6.510533 7.982187 11.878146 41 42 43 44 45 41 H 0.000000 42 H 6.127798 0.000000 43 H 10.392916 7.469114 0.000000 44 H 5.467767 4.156336 9.292062 0.000000 45 H 11.550229 9.157801 2.244033 10.207105 0.000000 46 H 8.379025 8.122447 4.776645 7.799257 4.282110 47 H 13.082077 11.137375 4.688563 11.499691 2.448234 48 H 10.402860 10.324381 6.323717 9.442901 4.943874 46 47 48 46 H 0.000000 47 H 4.941885 0.000000 48 H 2.473587 4.291381 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900901 0.0620265 0.0603177 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3735541120 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3337382230 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125083.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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2226. Iteration 1 A*A^-1 deviation from orthogonality is 3.03D-15 for 1329 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2923. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2429 944. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55927188 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 0.000000618 -0.000003243 -0.000001977 2 9 0.000000403 -0.000003324 -0.000000810 3 9 0.000000145 0.000000029 -0.000000513 4 8 -0.000000202 0.000001339 0.000000637 5 7 -0.000000525 -0.000001823 0.000003014 6 7 0.000000277 0.000000146 -0.000001371 7 7 -0.000000804 -0.000000130 0.000003822 8 7 -0.000000903 -0.000002246 0.000005079 9 7 -0.000000395 0.000004792 0.000000366 10 6 0.000000064 -0.000000272 0.000000018 11 6 0.000000440 -0.000000640 -0.000001847 12 6 -0.000000119 -0.000001879 0.000001346 13 6 0.000000070 -0.000000191 -0.000000095 14 6 0.000000604 0.000001020 -0.000003093 15 6 0.000000502 -0.000001034 -0.000001774 16 6 0.000000183 -0.000001738 -0.000000525 17 6 -0.000000176 0.000001406 0.000000081 18 6 0.000000280 -0.000000651 -0.000001443 19 6 0.000000266 -0.000001683 -0.000000699 20 6 -0.000000102 0.000001506 0.000000039 21 6 -0.000000693 -0.000002704 0.000003669 22 6 0.000000544 -0.000002513 -0.000001636 23 6 0.000000064 -0.000000044 -0.000000418 24 6 0.000000203 0.000000502 -0.000000973 25 6 -0.000001134 -0.000000520 0.000005252 26 6 0.000000203 -0.000000236 -0.000001011 27 6 -0.000000038 0.000002333 -0.000000568 28 6 0.000000099 0.000000874 -0.000000645 29 6 -0.000000214 0.000003453 -0.000000254 30 6 -0.000000126 0.000002725 -0.000000294 31 6 -0.000000270 0.000003898 0.000000085 32 1 0.000000618 -0.000001796 -0.000002372 33 1 -0.000000245 -0.000001616 0.000001655 34 1 0.000000036 -0.000003158 0.000000786 35 1 0.000000408 0.000002194 -0.000002589 36 1 0.000000604 0.000001338 -0.000003178 37 1 0.000000900 0.000000728 -0.000004420 38 1 -0.000000529 0.000001441 0.000001907 39 1 -0.000000268 0.000002606 0.000000473 40 1 0.000000412 -0.000002900 -0.000001012 41 1 -0.000000230 0.000002767 0.000000240 42 1 -0.000000354 -0.000004201 0.000003056 43 1 0.000000601 -0.000003425 -0.000001674 44 1 -0.000001356 0.000000426 0.000006205 45 1 0.000000406 -0.000001636 -0.000001359 46 1 -0.000000070 0.000002877 -0.000000545 47 1 0.000000146 0.000000325 -0.000000714 48 1 -0.000000345 0.000004879 0.000000078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006205 RMS 0.000001821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000114 RMS 0.000000029 Search for a local minimum. Step number 119 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 20 119 Trust test= 0.00D+00 RLast= 2.50D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 0 Eigenvalues --- 0.00126 0.00306 0.00344 0.00387 0.00638 Eigenvalues --- 0.00868 0.00988 0.01310 0.01502 0.01607 Eigenvalues --- 0.01813 0.01876 0.01977 0.02123 0.02134 Eigenvalues --- 0.02181 0.02187 0.02202 0.02233 0.02238 Eigenvalues --- 0.02245 0.02252 0.02256 0.02287 0.02299 Eigenvalues --- 0.02308 0.02317 0.02321 0.02335 0.02515 Eigenvalues --- 0.02547 0.02669 0.03242 0.03330 0.04063 Eigenvalues --- 0.04783 0.04960 0.05239 0.05476 0.05671 Eigenvalues --- 0.05744 0.05760 0.06049 0.06625 0.06822 Eigenvalues --- 0.07599 0.08355 0.08612 0.09401 0.12496 Eigenvalues --- 0.14582 0.15323 0.15499 0.15991 0.15997 Eigenvalues --- 0.16000 0.16004 0.16007 0.16016 0.16023 Eigenvalues --- 0.16027 0.16081 0.16112 0.16591 0.17423 Eigenvalues --- 0.18146 0.20153 0.20689 0.21856 0.22190 Eigenvalues --- 0.22417 0.22814 0.23138 0.23990 0.24125 Eigenvalues --- 0.24287 0.24739 0.24809 0.24974 0.25059 Eigenvalues --- 0.25245 0.25898 0.26757 0.27123 0.28000 Eigenvalues --- 0.28690 0.29508 0.30093 0.30839 0.32394 Eigenvalues --- 0.33315 0.33824 0.34246 0.34812 0.34972 Eigenvalues --- 0.35037 0.35059 0.35367 0.35551 0.35886 Eigenvalues --- 0.35940 0.35949 0.36000 0.36028 0.36068 Eigenvalues --- 0.36153 0.36387 0.36525 0.36555 0.37070 Eigenvalues --- 0.37583 0.41806 0.42511 0.42752 0.43109 Eigenvalues --- 0.43554 0.44859 0.45487 0.46501 0.47046 Eigenvalues --- 0.47292 0.47533 0.48047 0.48336 0.48462 Eigenvalues --- 0.48700 0.49898 0.50500 0.51439 0.52873 Eigenvalues --- 0.53526 0.53930 0.56300 0.57038 0.62000 Eigenvalues --- 0.65259 0.66775 1.28772 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-2.22002439D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.26159945D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004874 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29424 0.00000 0.00000 0.00000 0.00000 3.29424 R2 3.23197 -0.00000 0.00000 0.00000 0.00000 3.23197 R3 2.55482 0.00000 0.00000 0.00000 0.00000 2.55482 R4 2.53272 -0.00000 0.00000 0.00000 0.00000 2.53272 R5 2.65782 -0.00000 0.00000 0.00000 0.00000 2.65782 R6 1.83609 0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55153 0.00000 0.00000 0.00000 0.00000 2.55153 R8 2.73095 0.00000 0.00000 0.00000 0.00000 2.73095 R9 2.53005 0.00000 0.00000 -0.00000 -0.00000 2.53005 R10 2.44772 -0.00000 0.00000 -0.00000 -0.00000 2.44772 R11 2.59991 -0.00000 0.00000 -0.00000 -0.00000 2.59991 R12 2.49500 0.00000 0.00000 0.00000 0.00000 2.49500 R13 2.49655 -0.00000 0.00000 0.00000 0.00000 2.49655 R14 2.55513 -0.00000 0.00000 -0.00000 -0.00000 2.55513 R15 2.19128 0.00000 0.00000 -0.00000 -0.00000 2.19128 R16 2.93565 -0.00000 0.00000 -0.00000 -0.00000 2.93565 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88452 0.00000 0.00000 -0.00000 -0.00000 2.88452 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83490 -0.00000 0.00000 -0.00000 -0.00000 2.83490 R21 2.06058 0.00000 0.00000 0.00000 0.00000 2.06058 R22 2.05696 0.00000 0.00000 0.00000 0.00000 2.05696 R23 2.05125 0.00000 0.00000 0.00000 0.00000 2.05125 R24 2.62683 0.00000 0.00000 -0.00000 -0.00000 2.62683 R25 2.63089 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 -0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05731 -0.00000 0.00000 -0.00000 -0.00000 2.05731 R28 2.05687 -0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 -0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62327 -0.00000 0.00000 -0.00000 -0.00000 2.62327 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58624 0.00000 0.00000 -0.00000 -0.00000 2.58624 R33 2.77128 -0.00000 0.00000 -0.00000 -0.00000 2.77128 R34 2.61400 0.00000 0.00000 -0.00000 -0.00000 2.61400 R35 2.03880 0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 -0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64394 -0.00000 0.00000 -0.00000 -0.00000 2.64394 R41 2.64322 -0.00000 0.00000 -0.00000 -0.00000 2.64322 R42 2.03536 -0.00000 0.00000 0.00000 0.00000 2.03536 R43 2.60995 0.00000 0.00000 0.00000 0.00000 2.60995 R44 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R45 2.61162 -0.00000 0.00000 -0.00000 -0.00000 2.61162 R46 2.04012 -0.00000 0.00000 0.00000 0.00000 2.04012 R47 2.64376 0.00000 0.00000 -0.00000 -0.00000 2.64376 R48 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64143 0.00000 0.00000 0.00000 0.00000 2.64143 R50 2.04158 0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69603 0.00000 0.00000 0.00000 0.00000 2.69603 A1 1.56030 -0.00000 0.00000 -0.00000 -0.00000 1.56030 A2 1.86446 -0.00000 0.00000 -0.00000 -0.00000 1.86446 A3 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A4 1.91283 -0.00000 0.00000 -0.00000 -0.00000 1.91283 A5 2.26839 0.00000 0.00000 0.00000 0.00000 2.26839 A6 1.95332 -0.00000 0.00000 -0.00000 -0.00000 1.95332 A7 1.79044 -0.00000 0.00000 0.00000 0.00000 1.79044 A8 1.79170 0.00000 0.00000 -0.00000 -0.00000 1.79170 A9 1.87202 -0.00000 0.00000 0.00000 0.00000 1.87202 A10 1.89700 -0.00000 0.00000 -0.00000 -0.00000 1.89700 A11 1.92941 0.00000 0.00000 -0.00000 -0.00000 1.92941 A12 1.92145 0.00000 0.00000 -0.00000 -0.00000 1.92145 A13 1.91215 -0.00000 0.00000 -0.00000 -0.00000 1.91215 A14 1.93090 -0.00000 0.00000 0.00000 0.00000 1.93090 A15 1.93901 -0.00000 0.00000 0.00000 0.00000 1.93901 A16 1.94823 0.00000 0.00000 -0.00000 -0.00000 1.94823 A17 1.85396 0.00000 0.00000 -0.00000 -0.00000 1.85396 A18 1.92368 -0.00000 0.00000 -0.00000 -0.00000 1.92368 A19 1.91271 0.00000 0.00000 0.00000 0.00000 1.91271 A20 1.88398 -0.00000 0.00000 0.00000 0.00000 1.88398 A21 1.92838 -0.00000 0.00000 -0.00000 -0.00000 1.92838 A22 1.90165 0.00000 0.00000 0.00000 0.00000 1.90165 A23 1.88102 0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89118 0.00000 0.00000 -0.00000 -0.00000 1.89118 A25 1.95426 0.00000 0.00000 0.00000 0.00000 1.95426 A26 1.90677 -0.00000 0.00000 0.00000 0.00000 1.90677 A27 2.13823 0.00000 0.00000 0.00000 0.00000 2.13823 A28 2.11114 0.00000 0.00000 -0.00000 -0.00000 2.11114 A29 2.03381 -0.00000 0.00000 -0.00000 -0.00000 2.03381 A30 1.91715 0.00000 0.00000 -0.00000 -0.00000 1.91715 A31 1.93000 -0.00000 0.00000 0.00000 0.00000 1.93000 A32 1.92166 -0.00000 0.00000 0.00000 0.00000 1.92166 A33 1.90157 -0.00000 0.00000 -0.00000 -0.00000 1.90157 A34 1.89802 -0.00000 0.00000 -0.00000 -0.00000 1.89802 A35 1.89490 0.00000 0.00000 -0.00000 -0.00000 1.89490 A36 1.98687 0.00000 0.00000 0.00000 0.00000 1.98687 A37 2.11705 -0.00000 0.00000 0.00000 0.00000 2.11705 A38 2.17925 0.00000 0.00000 -0.00000 -0.00000 2.17925 A39 2.07531 0.00000 0.00000 -0.00000 -0.00000 2.07531 A40 2.04814 0.00000 0.00000 0.00000 0.00000 2.04814 A41 2.15970 -0.00000 0.00000 0.00000 0.00000 2.15970 A42 2.12927 -0.00000 0.00000 -0.00000 -0.00000 2.12927 A43 2.06000 -0.00000 0.00000 0.00000 0.00000 2.06000 A44 2.09390 0.00000 0.00000 0.00000 0.00000 2.09390 A45 2.00005 0.00000 0.00000 0.00000 0.00000 2.00005 A46 2.07569 0.00000 0.00000 -0.00000 -0.00000 2.07569 A47 2.20744 -0.00000 0.00000 0.00000 0.00000 2.20744 A48 2.04397 0.00000 0.00000 -0.00000 -0.00000 2.04397 A49 2.11345 -0.00000 0.00000 -0.00000 -0.00000 2.11345 A50 2.12576 -0.00000 0.00000 0.00000 0.00000 2.12576 A51 2.06680 0.00000 0.00000 0.00000 0.00000 2.06680 A52 2.12230 -0.00000 0.00000 -0.00000 -0.00000 2.12230 A53 2.09408 0.00000 0.00000 0.00000 0.00000 2.09408 A54 1.92593 0.00000 0.00000 0.00000 0.00000 1.92593 A55 2.14137 -0.00000 0.00000 -0.00000 -0.00000 2.14137 A56 2.21587 0.00000 0.00000 0.00000 0.00000 2.21587 A57 1.92422 -0.00000 0.00000 -0.00000 -0.00000 1.92422 A58 2.10744 0.00000 0.00000 0.00000 0.00000 2.10744 A59 2.25153 0.00000 0.00000 -0.00000 -0.00000 2.25153 A60 2.06725 -0.00000 0.00000 0.00000 0.00000 2.06725 A61 2.08313 0.00000 0.00000 -0.00000 -0.00000 2.08313 A62 2.13281 0.00000 0.00000 0.00000 0.00000 2.13281 A63 2.12401 -0.00000 0.00000 0.00000 0.00000 2.12401 A64 2.08449 -0.00000 0.00000 -0.00000 -0.00000 2.08449 A65 2.07468 0.00000 0.00000 0.00000 0.00000 2.07468 A66 2.00367 0.00000 0.00000 -0.00000 -0.00000 2.00367 A67 2.12316 -0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15634 0.00000 0.00000 -0.00000 -0.00000 2.15634 A69 2.10856 -0.00000 0.00000 -0.00000 -0.00000 2.10856 A70 2.09971 0.00000 0.00000 -0.00000 -0.00000 2.09971 A71 2.07490 -0.00000 0.00000 0.00000 0.00000 2.07490 A72 2.10904 0.00000 0.00000 -0.00000 -0.00000 2.10904 A73 2.07365 0.00000 0.00000 -0.00000 -0.00000 2.07365 A74 2.10049 -0.00000 0.00000 0.00000 0.00000 2.10049 A75 2.09042 -0.00000 0.00000 -0.00000 -0.00000 2.09042 A76 2.09975 0.00000 0.00000 0.00000 0.00000 2.09975 A77 2.09302 0.00000 0.00000 0.00000 0.00000 2.09302 A78 2.08988 -0.00000 0.00000 -0.00000 -0.00000 2.08988 A79 2.10073 0.00000 0.00000 0.00000 0.00000 2.10073 A80 2.09257 0.00000 0.00000 -0.00000 -0.00000 2.09257 A81 2.09378 0.00000 0.00000 0.00000 0.00000 2.09378 A82 2.09418 -0.00000 0.00000 -0.00000 -0.00000 2.09418 A83 2.09522 0.00000 0.00000 -0.00000 -0.00000 2.09522 A84 3.14185 0.00000 0.00000 -0.00000 -0.00000 3.14185 A85 3.14202 0.00000 0.00000 0.00000 0.00000 3.14202 D1 0.00567 -0.00000 0.00000 -0.00000 -0.00000 0.00567 D2 -3.13056 -0.00000 0.00000 -0.00001 -0.00001 -3.13056 D3 -0.00498 0.00000 0.00000 0.00000 0.00000 -0.00497 D4 3.13799 0.00000 0.00000 -0.00000 -0.00000 3.13799 D5 -2.88983 -0.00000 0.00000 -0.00000 -0.00000 -2.88983 D6 -0.81287 0.00000 0.00000 -0.00000 -0.00000 -0.81287 D7 1.30954 0.00000 0.00000 -0.00000 -0.00000 1.30954 D8 3.02678 -0.00000 0.00000 0.00000 0.00000 3.02678 D9 0.01445 -0.00000 0.00000 0.00000 0.00000 0.01445 D10 -1.01135 0.00000 0.00000 0.00000 0.00000 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0.00227 -0.00000 0.00000 0.00000 0.00000 0.00227 D104 -3.13401 0.00000 0.00000 0.00001 0.00001 -3.13400 D105 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 D106 0.00048 0.00000 0.00000 -0.00000 -0.00000 0.00048 D107 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D108 -3.14141 0.00000 0.00000 -0.00000 -0.00000 -3.14141 D109 -0.00169 0.00000 0.00000 -0.00000 -0.00000 -0.00169 D110 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D111 3.13466 0.00000 0.00000 -0.00001 -0.00001 3.13466 D112 -0.00406 -0.00000 0.00000 -0.00000 -0.00000 -0.00406 D113 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 D114 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14099 D115 3.13998 -0.00000 0.00000 0.00000 0.00000 3.13998 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13898 -0.00000 0.00000 -0.00000 -0.00000 3.13897 D120 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D121 0.00059 -0.00000 0.00000 0.00000 0.00000 0.00059 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D124 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000331 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-1.884916D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746894 -1.564139 2.599608 2 9 0 -3.557590 -0.955792 1.729741 3 9 0 -6.923195 -0.957233 -1.512977 4 8 0 -0.782837 0.323466 -1.210059 5 7 0 -2.190894 1.985918 0.815870 6 7 0 1.565307 -1.041175 0.233486 7 7 0 -1.983109 2.729340 -0.291930 8 7 0 -3.806813 3.454486 0.811428 9 7 0 8.667522 0.760246 -1.745541 10 6 0 -1.504053 -0.181393 -0.113206 11 6 0 -0.862956 -1.542772 0.272727 12 6 0 -1.381212 0.814034 1.059951 13 6 0 -2.968622 -0.393993 -0.487099 14 6 0 -0.774577 -2.470510 -0.935667 15 6 0 0.493554 -1.360728 0.886916 16 6 0 -3.929622 -0.773390 0.442847 17 6 0 -3.407212 -0.212914 -1.795950 18 6 0 2.658496 -0.932435 1.061725 19 6 0 -5.260532 -0.969385 0.133604 20 6 0 -4.733925 -0.399060 -2.159551 21 6 0 -3.286701 2.421450 1.449921 22 6 0 2.399191 -1.179566 2.382596 23 6 0 -5.637088 -0.774508 -1.183084 24 6 0 3.955953 -0.572925 0.480373 25 6 0 -2.977215 3.597037 -0.246718 26 6 0 5.120947 -0.527845 1.253856 27 6 0 4.037519 -0.266487 -0.881938 28 6 0 6.333097 -0.184635 0.687808 29 6 0 5.244962 0.077342 -1.459706 30 6 0 6.401455 0.120439 -0.675829 31 6 0 7.651541 0.473575 -1.265734 32 1 0 -1.516170 -1.984540 1.025818 33 1 0 -0.338941 1.115953 1.145638 34 1 0 -1.705539 0.376921 1.999102 35 1 0 -0.101744 -2.047492 -1.677226 36 1 0 -1.756318 -2.606987 -1.385989 37 1 0 -0.393786 -3.444146 -0.632759 38 1 0 -1.027179 1.259497 -1.300516 39 1 0 -2.679511 0.075262 -2.539581 40 1 0 -5.971724 -1.259371 0.891305 41 1 0 -5.066856 -0.257714 -3.176753 42 1 0 -3.654069 1.967736 2.355105 43 1 0 3.073915 -1.158363 3.220858 44 1 0 -3.099274 4.356407 -1.000724 45 1 0 5.085789 -0.767065 2.307079 46 1 0 3.137973 -0.301400 -1.477843 47 1 0 7.227712 -0.153469 1.292426 48 1 0 5.299037 0.313138 -2.512629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433434 0.000000 3 F 8.724217 4.673598 0.000000 4 O 4.518483 4.240068 6.279805 0.000000 5 N 4.941176 3.369967 6.039895 2.975022 0.000000 6 N 2.557699 5.337616 8.666709 3.075686 4.859167 7 N 5.852168 4.488468 6.283807 2.841098 1.350211 8 N 7.008598 4.511758 5.880302 4.799388 2.183554 9 N 9.328420 12.824809 15.686755 9.475590 11.223559 10 C 3.786569 2.865861 5.650521 1.406457 2.456047 11 C 2.829567 3.119053 6.344927 2.384936 3.809209 12 C 3.543315 2.884012 6.361676 2.398260 1.445155 13 C 4.970117 2.361542 4.124113 2.411447 2.822510 14 C 3.954055 4.140523 6.358365 2.807430 4.993354 15 C 1.743236 4.157655 7.805796 2.977076 4.290844 16 C 5.210250 1.351953 3.580576 3.719871 3.282697 17 C 6.197042 3.606242 3.605027 2.741955 3.624347 18 C 2.533447 6.251921 9.921618 4.310576 5.665140 19 C 6.521049 2.334063 2.340048 4.850427 4.315319 20 C 7.351625 4.101257 2.350004 4.127309 4.583476 21 C 5.785896 3.399624 5.780861 4.212644 1.338844 22 C 1.710285 5.996627 10.106028 5.029073 5.791700 23 C 7.462406 3.583536 1.340257 4.976949 4.846857 24 C 3.971362 7.626325 11.066932 5.110499 6.666630 25 C 6.971965 4.997147 6.157560 4.057041 2.084010 26 C 4.692259 8.702104 12.365318 6.453702 7.744279 27 C 4.963192 8.061122 11.000572 4.867395 6.837324 28 C 6.063305 9.975269 13.459927 7.382180 8.796938 29 C 6.277348 9.419387 12.212175 6.037985 8.007050 30 C 6.748359 10.301826 13.394346 7.206988 8.918164 31 C 8.171126 11.690192 14.646886 8.435898 10.173189 32 H 2.788371 2.391908 6.061086 3.296030 4.032848 33 H 3.236659 3.872080 7.397211 2.524755 2.072514 34 H 3.184769 2.297558 6.429510 3.339603 2.055353 35 H 4.386927 4.974144 6.909981 2.510692 5.181551 36 H 4.820642 3.959647 5.425351 3.092923 5.111928 37 H 3.909446 4.667223 7.042209 3.831388 5.900314 38 H 5.131396 4.526913 6.302542 0.971617 2.522103 39 H 6.390551 4.478974 4.486515 2.329507 3.892094 40 H 6.939094 2.573554 2.603297 5.817701 4.983198 41 H 8.298963 5.180626 2.589107 4.749576 5.407964 42 H 5.648221 2.991221 5.848477 4.863948 2.123784 43 H 2.442464 6.800097 11.063085 6.058331 6.587008 44 H 7.925166 5.990404 6.566547 4.655568 3.121600 45 H 4.421188 8.664694 12.603360 6.928224 7.921662 46 H 4.892583 7.453012 10.082582 3.979312 6.236166 47 H 6.760156 10.823941 14.448685 8.405878 9.670275 48 H 7.097967 9.901905 12.328670 6.219806 8.365175 6 7 8 9 10 6 N 0.000000 7 N 5.204238 0.000000 8 N 7.028845 2.251474 0.000000 9 N 7.589672 10.928232 13.015608 0.000000 10 C 3.206305 2.955301 4.401962 10.344667 0.000000 11 C 2.479839 4.452474 5.824868 10.010360 1.553481 12 C 3.578661 2.420384 3.594064 10.433155 1.543457 13 C 4.636227 3.280935 4.147231 11.760774 1.526420 14 C 2.980768 5.377117 6.881306 10.012338 2.539416 15 C 1.295276 4.924651 6.456403 8.845457 2.526164 16 C 5.505432 4.074055 4.245688 12.877465 2.557936 17 C 5.434204 3.598195 4.517513 12.113991 2.540597 18 C 1.375815 6.065102 7.817157 6.845020 4.389913 19 C 6.826947 4.960156 4.705675 14.160279 3.846164 20 C 6.768993 4.565291 4.953389 13.457867 3.829750 21 C 6.083706 2.197315 1.321118 12.484952 3.520795 22 C 2.309370 6.452688 7.903005 7.752184 4.739271 23 C 7.345221 5.140299 5.021192 14.397697 4.310267 24 C 2.448550 6.839141 8.751581 5.378747 5.506114 25 C 6.509847 1.320299 1.352119 12.078648 4.057655 26 C 3.734600 7.966575 9.785684 4.820140 6.773442 27 C 2.820664 6.750633 8.845715 4.820469 5.595285 28 C 4.865377 8.866251 10.773869 3.501932 7.877979 29 C 4.202123 7.787284 9.924605 3.501711 6.886887 30 C 5.056138 8.789463 10.841428 2.586251 7.931249 31 C 6.448595 9.943000 12.020579 1.159574 9.251065 32 H 3.318619 4.916823 5.905591 10.905130 2.132806 33 H 3.018507 2.715309 4.196018 9.465824 2.150647 34 H 3.978295 3.295412 3.911180 11.034930 2.194118 35 H 2.728104 5.317584 7.084680 9.208045 2.809796 36 H 4.013435 5.452044 6.765694 10.960108 2.750840 37 H 3.219114 6.383889 7.831063 10.050994 3.485424 38 H 3.790414 2.022742 4.123669 9.717743 1.926987 39 H 5.191802 3.546976 4.890728 11.395387 2.708296 40 H 7.568829 5.763585 5.187838 15.011307 4.704377 41 H 7.498608 5.172445 5.592291 13.846218 4.699437 42 H 6.387230 3.221637 2.148650 13.042045 3.915851 43 H 3.348734 7.281991 8.627175 7.722345 5.747020 44 H 7.239853 2.096559 2.144286 12.326582 4.891221 45 H 4.094962 8.303554 9.956748 5.620073 7.044629 46 H 2.439096 6.067723 8.220554 5.636902 4.839943 47 H 5.828568 9.780592 11.619357 3.483844 8.844224 48 H 4.828669 7.987439 10.189894 3.483535 7.230756 11 12 13 14 15 11 C 0.000000 12 C 2.538276 0.000000 13 C 2.516120 2.524394 0.000000 14 C 1.526016 3.890851 3.054009 0.000000 15 C 1.500162 2.876504 3.848266 2.482253 0.000000 16 C 3.166280 3.065147 1.390058 3.838596 4.484043 17 C 3.538529 3.649036 1.392207 3.573177 4.871470 18 C 3.660007 4.401067 5.861163 4.259253 2.213813 19 C 4.436982 4.368962 2.443194 4.849795 5.816368 20 C 4.712585 4.803902 2.431752 4.633059 6.126361 21 C 4.793265 2.523243 3.432192 5.994421 5.377004 22 C 3.901931 4.473843 6.137238 4.769718 2.429266 23 C 5.049946 5.066276 2.783863 5.155740 6.497178 24 C 4.919919 5.544807 6.994123 5.289982 3.574090 25 C 5.581895 3.464061 3.998272 6.491640 6.157174 26 C 6.148153 6.642011 8.275867 6.582185 4.716048 27 C 5.193920 5.856714 7.018416 5.293097 4.109245 28 C 7.334848 7.787579 9.377964 7.640676 5.960126 29 C 6.552309 7.127241 8.284388 6.557516 5.490952 30 C 7.512503 8.003994 9.386086 7.633871 6.288031 31 C 8.884209 9.333560 10.683951 8.931744 7.696451 32 H 1.090410 2.802033 2.632180 2.152569 2.108892 33 H 2.846996 1.088497 3.443979 4.169452 2.625630 34 H 2.715794 1.085477 2.893247 4.193736 3.015359 35 H 2.153254 4.161431 3.517023 1.086995 2.720450 36 H 2.163791 4.222169 2.678624 1.088683 3.432373 37 H 2.157602 4.687469 3.994300 1.088449 2.727162 38 H 3.217884 2.428081 2.676729 3.756312 3.736718 39 H 3.718465 3.897177 2.125198 3.561218 4.885825 40 H 5.153879 5.039866 3.415772 5.640480 6.466074 41 H 5.587760 5.716841 3.414000 5.323776 6.974826 42 H 4.944723 2.859080 3.758421 6.230465 5.516976 43 H 4.933376 5.329917 7.130600 5.814578 3.485183 44 H 6.436079 4.443706 4.779872 7.212160 7.011221 45 H 6.334656 6.773278 8.533472 6.910934 4.843338 46 H 4.540147 5.301662 6.187137 4.506334 3.702325 47 H 8.272173 8.666237 10.353250 8.623787 6.853524 48 H 7.012330 7.592098 8.541487 6.864714 6.119755 16 17 18 19 20 16 C 0.000000 17 C 2.366274 0.000000 18 C 6.619033 6.743651 0.000000 19 C 1.380351 2.780327 7.973317 0.000000 20 C 2.749455 1.388173 8.081398 2.420981 0.000000 21 C 3.410946 4.182114 6.837003 4.138413 4.803959 22 C 6.631853 7.218654 1.368581 7.985831 8.492446 23 C 2.357773 2.379777 8.595395 1.383271 1.382083 24 C 7.888211 7.715403 1.466496 9.231523 9.083689 25 C 4.525838 4.135305 7.347746 5.119609 4.765895 26 C 9.090150 9.062560 2.502853 10.451078 10.430074 27 C 8.092424 7.500820 2.474473 9.379720 8.864993 28 C 10.282511 10.052038 3.768516 11.633366 11.429453 29 C 9.408317 8.663568 3.750609 10.677063 10.014735 30 C 10.429838 9.878044 4.258801 11.740735 11.245800 31 C 11.772744 11.092719 5.685458 13.067590 12.448300 32 H 2.762515 3.831066 4.305352 3.980808 4.797319 33 H 4.117830 4.453438 3.631469 5.440120 5.703983 34 H 2.948167 4.200715 4.651655 4.234453 5.202659 35 H 4.557487 3.782313 4.045260 5.572658 4.940351 36 H 3.380823 2.936852 5.318460 4.155769 3.786751 37 H 4.559824 4.568874 4.300743 5.513345 5.517286 38 H 3.949191 2.842183 4.895809 4.994586 4.150749 39 H 3.343331 1.079621 6.517604 3.859906 2.142434 40 H 2.146503 3.859162 8.638092 1.078886 3.402940 41 H 3.828933 2.159408 8.837477 3.391526 1.079593 42 H 3.353570 4.695469 7.066279 4.017769 5.210560 43 H 7.544208 8.250287 2.210310 8.889874 9.512503 44 H 5.393346 4.648215 8.085633 5.858480 5.160371 45 H 9.206141 9.448438 2.733131 10.574085 10.794118 46 H 7.339123 6.553509 2.660358 8.577754 7.901965 47 H 11.206792 11.074439 4.640878 12.568406 12.452197 48 H 9.751078 8.751522 4.615183 10.961383 10.064404 21 22 23 24 25 21 C 0.000000 22 C 6.794599 0.000000 23 C 4.761426 8.801132 0.000000 24 C 7.896983 2.531792 9.738283 0.000000 25 C 2.087192 7.657347 5.202126 8.123180 0.000000 26 C 8.912090 3.017739 11.033351 1.399114 9.211221 27 C 8.142897 3.764972 9.692615 1.398731 8.033480 28 C 9.995650 4.397478 12.129860 2.417563 10.092387 29 C 9.313971 4.943836 10.918845 2.418325 9.025729 30 C 10.182036 5.202124 12.082416 2.792497 10.011509 31 C 11.437402 6.605329 13.347367 4.219173 11.124966 32 H 4.767325 4.221242 4.829637 5.677526 5.908299 33 H 3.238240 3.781116 6.088280 4.662724 3.880067 34 H 2.642304 4.406646 5.187405 5.938117 4.126743 35 H 6.316205 4.846661 5.701289 4.826436 6.494259 36 H 5.972407 5.788611 4.296455 6.344348 6.424830 37 H 6.863799 4.692697 5.909487 5.329465 7.510085 38 H 3.744393 5.590559 5.040062 5.600084 3.221370 39 H 4.667912 7.183009 3.362953 7.319128 4.212926 40 H 4.590190 8.503090 2.156423 9.959861 5.817807 41 H 5.634979 9.354038 2.137044 9.740893 5.273596 42 H 1.077114 6.822626 4.896024 8.239054 3.143603 43 H 7.510574 1.076283 9.768501 2.937854 8.441213 44 H 3.128074 8.504526 5.727132 8.733166 1.077064 45 H 8.999997 2.719130 11.276585 2.156635 9.517315 46 H 7.567177 4.027401 8.792748 2.139491 7.355883 47 H 10.826260 5.055290 13.115522 3.397025 10.980700 48 H 9.688224 5.882218 11.070208 3.398094 9.187747 26 27 28 29 30 26 C 0.000000 27 C 2.409096 0.000000 28 C 1.381126 2.782172 0.000000 29 C 2.782993 1.382010 2.421670 0.000000 30 C 2.404923 2.404244 1.399017 1.397783 0.000000 31 C 3.708784 3.708928 2.447011 2.446681 1.426677 32 H 6.798918 6.118390 8.060081 7.492803 8.367517 33 H 5.702996 5.017530 6.813019 6.248720 7.052782 34 H 6.926392 6.457328 8.164221 7.769335 8.540749 35 H 6.178760 4.575801 7.104281 5.757560 6.927794 36 H 7.654305 6.269015 8.695232 7.498598 8.630901 37 H 6.517392 5.458577 7.590735 6.699268 7.673554 38 H 6.893393 5.306129 7.759679 6.384558 7.541373 39 H 8.694886 6.926980 9.576569 7.997712 9.270359 40 H 11.122676 10.213479 12.353343 11.538115 12.548122 41 H 11.112812 9.389137 12.037404 10.459163 11.743926 42 H 9.189211 8.638908 10.351622 9.865046 10.663613 43 H 2.908090 4.307773 4.241079 5.305477 5.281290 44 H 9.824006 8.504062 10.603859 9.388681 10.407346 45 H 1.080621 3.394007 2.125334 3.863552 3.378814 46 H 3.383140 1.079585 3.861669 2.140835 3.386959 47 H 2.140117 3.862378 1.080218 3.399824 2.152151 48 H 3.863337 2.141622 3.399978 1.080356 2.150882 31 32 33 34 35 31 C 0.000000 32 H 9.764245 0.000000 33 H 8.371091 3.318627 0.000000 34 H 9.910774 2.561179 1.772614 0.000000 35 H 8.163243 3.051395 4.246435 4.686718 0.000000 36 H 9.900108 2.502384 4.719998 4.512773 1.770725 37 H 8.970868 2.478119 4.894916 4.821611 1.768287 38 H 8.714303 4.021780 2.545181 3.482325 3.454637 39 H 10.416908 4.278810 4.488000 4.651801 3.448858 40 H 13.901413 4.516185 6.118423 4.701595 6.455629 41 H 12.881941 5.766359 6.551580 6.204086 5.486731 42 H 11.964942 4.685947 3.630210 2.540512 6.708261 43 H 6.614181 5.154576 4.596372 5.166524 5.904794 44 H 11.433575 6.842565 4.767268 5.174722 7.103011 45 H 4.570259 6.834452 5.858532 6.893888 6.665184 46 H 4.584525 5.546380 4.580445 6.000740 3.685697 47 H 2.667771 8.937526 7.673801 8.976841 8.131856 48 H 2.667351 8.015422 6.768621 8.332099 5.953059 36 37 38 39 40 36 H 0.000000 37 H 1.767678 0.000000 38 H 3.935561 4.792842 0.000000 39 H 3.062273 4.609418 2.380733 0.000000 40 H 4.977126 6.181376 5.966347 4.938713 0.000000 41 H 4.436843 6.201841 4.705442 2.493247 4.286163 42 H 6.206878 6.988937 4.556942 5.337525 4.234201 43 H 6.830278 5.665696 6.565656 8.234463 9.341339 44 H 7.102169 8.264604 3.738222 4.568641 6.585415 45 H 7.989899 6.770166 7.381739 9.192361 11.158646 46 H 5.410939 4.802534 4.451555 5.925562 9.461351 47 H 9.690534 8.521861 8.767157 10.624954 13.251756 48 H 7.718451 7.075261 6.510440 7.982139 11.878115 41 42 43 44 45 41 H 0.000000 42 H 6.127809 0.000000 43 H 10.392918 7.469123 0.000000 44 H 5.467777 4.156336 9.292077 0.000000 45 H 11.550240 9.157869 2.244045 10.207192 0.000000 46 H 8.378987 8.122334 4.776638 7.799107 4.282110 47 H 13.082080 11.137413 4.688570 11.499746 2.448235 48 H 10.402820 10.324275 6.323713 9.442749 4.943875 46 47 48 46 H 0.000000 47 H 4.941886 0.000000 48 H 2.473588 4.291381 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900892 0.0620268 0.0603178 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3742934868 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3344775951 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125083.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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 238. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 3569 770. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 238. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 2599 2148. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55927188 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 0.000000709 -0.000003529 -0.000002182 2 9 0.000000400 -0.000003316 -0.000000886 3 9 0.000000131 0.000000027 -0.000000500 4 8 -0.000000160 0.000001364 0.000000619 5 7 -0.000000549 -0.000001583 0.000002920 6 7 0.000000354 -0.000000005 -0.000001331 7 7 -0.000000669 -0.000000159 0.000003998 8 7 -0.000000935 -0.000002200 0.000005130 9 7 -0.000000433 0.000004885 0.000000363 10 6 -0.000000004 -0.000000303 -0.000000059 11 6 0.000000366 -0.000000472 -0.000001808 12 6 -0.000000259 -0.000001666 0.000001321 13 6 -0.000000072 -0.000000242 -0.000000201 14 6 0.000000596 0.000000943 -0.000003152 15 6 0.000000319 -0.000000870 -0.000001608 16 6 0.000000177 -0.000001783 -0.000000485 17 6 -0.000000071 0.000001406 0.000000215 18 6 0.000000311 -0.000000791 -0.000001235 19 6 0.000000422 -0.000001678 -0.000000595 20 6 -0.000000159 0.000001500 0.000000030 21 6 -0.000000557 -0.000002964 0.000003645 22 6 0.000000557 -0.000002249 -0.000001613 23 6 0.000000024 -0.000000035 -0.000000532 24 6 0.000000259 0.000000427 -0.000000921 25 6 -0.000001143 -0.000000667 0.000005208 26 6 0.000000321 -0.000000167 -0.000001042 27 6 -0.000000012 0.000002356 -0.000000808 28 6 0.000000031 0.000000880 -0.000000572 29 6 -0.000000212 0.000003421 -0.000000182 30 6 -0.000000152 0.000002802 -0.000000375 31 6 -0.000000227 0.000003714 0.000000098 32 1 0.000000639 -0.000001827 -0.000002402 33 1 -0.000000253 -0.000001629 0.000001674 34 1 0.000000024 -0.000003158 0.000000730 35 1 0.000000413 0.000002210 -0.000002570 36 1 0.000000591 0.000001342 -0.000003178 37 1 0.000000894 0.000000731 -0.000004413 38 1 -0.000000525 0.000001430 0.000001909 39 1 -0.000000285 0.000002607 0.000000494 40 1 0.000000389 -0.000002910 -0.000001018 41 1 -0.000000253 0.000002781 0.000000226 42 1 -0.000000404 -0.000004146 0.000003120 43 1 0.000000592 -0.000003356 -0.000001706 44 1 -0.000001340 0.000000421 0.000006207 45 1 0.000000394 -0.000001605 -0.000001332 46 1 -0.000000031 0.000002850 -0.000000524 47 1 0.000000124 0.000000367 -0.000000721 48 1 -0.000000334 0.000004849 0.000000046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006207 RMS 0.000001821 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 0.000000054 Search for a local minimum. Step number 120 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 120 DE= 1.46D-11 DEPred=-1.88D-11 R=-7.72D-01 Trust test=-7.72D-01 RLast= 1.47D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00126 0.00306 0.00344 0.00387 0.00638 Eigenvalues --- 0.00868 0.00988 0.01310 0.01502 0.01607 Eigenvalues --- 0.01813 0.01876 0.01977 0.02123 0.02134 Eigenvalues --- 0.02181 0.02187 0.02202 0.02233 0.02238 Eigenvalues --- 0.02245 0.02252 0.02256 0.02287 0.02299 Eigenvalues --- 0.02308 0.02317 0.02321 0.02335 0.02515 Eigenvalues --- 0.02547 0.02669 0.03242 0.03330 0.04063 Eigenvalues --- 0.04783 0.04960 0.05239 0.05476 0.05671 Eigenvalues --- 0.05744 0.05760 0.06049 0.06625 0.06822 Eigenvalues --- 0.07599 0.08355 0.08612 0.09401 0.12496 Eigenvalues --- 0.14582 0.15323 0.15499 0.15991 0.15997 Eigenvalues --- 0.16000 0.16004 0.16007 0.16016 0.16023 Eigenvalues --- 0.16027 0.16081 0.16112 0.16591 0.17423 Eigenvalues --- 0.18146 0.20153 0.20689 0.21856 0.22190 Eigenvalues --- 0.22417 0.22814 0.23138 0.23990 0.24125 Eigenvalues --- 0.24287 0.24739 0.24809 0.24974 0.25059 Eigenvalues --- 0.25245 0.25898 0.26757 0.27123 0.28000 Eigenvalues --- 0.28690 0.29508 0.30093 0.30839 0.32394 Eigenvalues --- 0.33315 0.33824 0.34246 0.34812 0.34972 Eigenvalues --- 0.35037 0.35059 0.35367 0.35551 0.35886 Eigenvalues --- 0.35940 0.35949 0.36000 0.36028 0.36068 Eigenvalues --- 0.36153 0.36387 0.36525 0.36555 0.37070 Eigenvalues --- 0.37583 0.41806 0.42511 0.42752 0.43109 Eigenvalues --- 0.43554 0.44859 0.45487 0.46501 0.47046 Eigenvalues --- 0.47292 0.47533 0.48047 0.48336 0.48462 Eigenvalues --- 0.48700 0.49898 0.50500 0.51439 0.52873 Eigenvalues --- 0.53526 0.53930 0.56300 0.57038 0.62000 Eigenvalues --- 0.65259 0.66775 1.28772 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-5.31882533D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47073 0.52927 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002567 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29424 -0.00000 -0.00000 -0.00000 -0.00000 3.29424 R2 3.23197 0.00000 -0.00000 0.00000 0.00000 3.23197 R3 2.55482 -0.00000 -0.00000 -0.00000 -0.00000 2.55482 R4 2.53272 -0.00000 -0.00000 -0.00000 -0.00000 2.53272 R5 2.65782 0.00000 -0.00000 -0.00000 -0.00000 2.65782 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55153 -0.00000 -0.00000 0.00000 -0.00000 2.55153 R8 2.73095 -0.00000 -0.00000 -0.00000 -0.00000 2.73095 R9 2.53005 -0.00000 0.00000 0.00000 0.00000 2.53005 R10 2.44772 0.00000 0.00000 0.00000 0.00000 2.44772 R11 2.59991 0.00000 0.00000 -0.00000 0.00000 2.59991 R12 2.49500 -0.00000 -0.00000 0.00000 0.00000 2.49500 R13 2.49655 -0.00000 -0.00000 -0.00000 -0.00000 2.49655 R14 2.55513 0.00000 0.00000 -0.00000 -0.00000 2.55513 R15 2.19128 -0.00000 0.00000 -0.00000 -0.00000 2.19128 R16 2.93565 0.00000 0.00000 -0.00000 0.00000 2.93565 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88452 0.00000 0.00000 0.00000 0.00000 2.88452 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83490 0.00000 0.00000 0.00000 0.00000 2.83490 R21 2.06058 -0.00000 -0.00000 -0.00000 -0.00000 2.06058 R22 2.05696 -0.00000 -0.00000 0.00000 0.00000 2.05696 R23 2.05125 -0.00000 -0.00000 -0.00000 -0.00000 2.05125 R24 2.62683 -0.00000 0.00000 0.00000 0.00000 2.62683 R25 2.63089 -0.00000 -0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 -0.00000 -0.00000 -0.00000 -0.00000 2.05412 R27 2.05731 0.00000 0.00000 -0.00000 -0.00000 2.05731 R28 2.05687 -0.00000 -0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 -0.00000 -0.00000 -0.00000 2.60848 R30 2.62327 0.00000 0.00000 0.00000 0.00000 2.62327 R31 2.04019 -0.00000 -0.00000 -0.00000 -0.00000 2.04019 R32 2.58624 -0.00000 0.00000 -0.00000 0.00000 2.58624 R33 2.77128 0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61400 0.00000 0.00000 0.00000 0.00000 2.61400 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 -0.00000 -0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03545 0.00000 0.00000 -0.00000 0.00000 2.03545 R39 2.03388 -0.00000 -0.00000 -0.00000 -0.00000 2.03388 R40 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R41 2.64322 0.00000 0.00000 0.00000 0.00000 2.64322 R42 2.03536 -0.00000 -0.00000 -0.00000 -0.00000 2.03536 R43 2.60995 -0.00000 -0.00000 -0.00000 -0.00000 2.60995 R44 2.04208 0.00000 0.00000 -0.00000 -0.00000 2.04208 R45 2.61162 -0.00000 0.00000 -0.00000 -0.00000 2.61162 R46 2.04012 -0.00000 -0.00000 -0.00000 -0.00000 2.04012 R47 2.64376 0.00000 0.00000 0.00000 0.00000 2.64376 R48 2.04132 -0.00000 -0.00000 0.00000 -0.00000 2.04132 R49 2.64143 -0.00000 -0.00000 0.00000 -0.00000 2.64143 R50 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000174 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.811927D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746894 -1.564136 2.599601 2 9 0 -3.557589 -0.955806 1.729737 3 9 0 -6.923197 -0.957230 -1.512978 4 8 0 -0.782840 0.323477 -1.210057 5 7 0 -2.190899 1.985916 0.815881 6 7 0 1.565309 -1.041175 0.233480 7 7 0 -1.983115 2.729344 -0.291915 8 7 0 -3.806822 3.454480 0.811446 9 7 0 8.667532 0.760227 -1.745539 10 6 0 -1.504055 -0.181390 -0.113206 11 6 0 -0.862955 -1.542769 0.272719 12 6 0 -1.381215 0.814031 1.059956 13 6 0 -2.968624 -0.393990 -0.487100 14 6 0 -0.774575 -2.470501 -0.935680 15 6 0 0.493555 -1.360726 0.886909 16 6 0 -3.929622 -0.773396 0.442844 17 6 0 -3.407215 -0.212903 -1.795949 18 6 0 2.658497 -0.932433 1.061720 19 6 0 -5.260532 -0.969391 0.133601 20 6 0 -4.733928 -0.399048 -2.159551 21 6 0 -3.286707 2.421443 1.449935 22 6 0 2.399190 -1.179559 2.382591 23 6 0 -5.637089 -0.774505 -1.183086 24 6 0 3.955956 -0.572925 0.480370 25 6 0 -2.977223 3.597038 -0.246698 26 6 0 5.120941 -0.527802 1.253864 27 6 0 4.037533 -0.266536 -0.881952 28 6 0 6.333092 -0.184597 0.687818 29 6 0 5.244979 0.077288 -1.459718 30 6 0 6.401463 0.120428 -0.675830 31 6 0 7.651551 0.473558 -1.265733 32 1 0 -1.516168 -1.984542 1.025808 33 1 0 -0.338945 1.115952 1.145645 34 1 0 -1.705543 0.376913 1.999103 35 1 0 -0.101742 -2.047478 -1.677237 36 1 0 -1.756316 -2.606975 -1.386003 37 1 0 -0.393783 -3.444138 -0.632777 38 1 0 -1.027184 1.259507 -1.300509 39 1 0 -2.679515 0.075281 -2.539578 40 1 0 -5.971723 -1.259384 0.891300 41 1 0 -5.066860 -0.257696 -3.176751 42 1 0 -3.654074 1.967724 2.355117 43 1 0 3.073913 -1.158356 3.220854 44 1 0 -3.099285 4.356411 -1.000701 45 1 0 5.085773 -0.766980 2.307097 46 1 0 3.137996 -0.301482 -1.477865 47 1 0 7.227700 -0.153396 1.292445 48 1 0 5.299063 0.313046 -2.512649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433429 0.000000 3 F 8.724215 4.673598 0.000000 4 O 4.518480 4.240069 6.279805 0.000000 5 N 4.941169 3.369970 6.039895 2.975022 0.000000 6 N 2.557699 5.337617 8.666712 3.075691 4.859174 7 N 5.852160 4.488471 6.283807 2.841099 1.350211 8 N 7.008590 4.511762 5.880300 4.799388 2.183554 9 N 9.328421 12.824816 15.686764 9.475601 11.223578 10 C 3.786566 2.865861 5.650521 1.406457 2.456048 11 C 2.829566 3.119051 6.344927 2.384936 3.809210 12 C 3.543309 2.884013 6.361675 2.398260 1.445155 13 C 4.970114 2.361542 4.124113 2.411447 2.822511 14 C 3.954058 4.140521 6.358365 2.807430 4.993354 15 C 1.743236 4.157653 7.805797 2.977077 4.290844 16 C 5.210246 1.351953 3.580576 3.719872 3.282699 17 C 6.197040 3.606242 3.605027 2.741956 3.624346 18 C 2.533447 6.251921 9.921620 4.310577 5.665142 19 C 6.521046 2.334063 2.340048 4.850428 4.315321 20 C 7.351623 4.101258 2.350004 4.127310 4.583476 21 C 5.785889 3.399628 5.780860 4.212644 1.338844 22 C 1.710285 5.996623 10.106027 5.029070 5.791694 23 C 7.462404 3.583536 1.340257 4.976950 4.846857 24 C 3.971362 7.626327 11.066936 5.110505 6.666637 25 C 6.971957 4.997150 6.157559 4.057041 2.084010 26 C 4.692258 8.702098 12.365317 6.453697 7.744262 27 C 4.963193 8.061134 11.000584 4.867418 6.837363 28 C 6.063304 9.975266 13.459928 7.382178 8.796928 29 C 6.277349 9.419400 12.212189 6.038007 8.007090 30 C 6.748360 10.301832 13.394354 7.206999 8.918179 31 C 8.171126 11.690198 14.646895 8.435909 10.173208 32 H 2.788371 2.391906 6.061086 3.296030 4.032849 33 H 3.236650 3.872081 7.397211 2.524756 2.072514 34 H 3.184763 2.297558 6.429507 3.339603 2.055353 35 H 4.386929 4.974142 6.909983 2.510693 5.181552 36 H 4.820644 3.959644 5.425351 3.092922 5.111928 37 H 3.909452 4.667219 7.042208 3.831388 5.900315 38 H 5.131391 4.526914 6.302542 0.971617 2.522104 39 H 6.390550 4.478974 4.486515 2.329508 3.892092 40 H 6.939090 2.573554 2.603296 5.817702 4.983201 41 H 8.298962 5.180626 2.589107 4.749577 5.407962 42 H 5.648214 2.991226 5.848477 4.863949 2.123785 43 H 2.442464 6.800093 11.063083 6.058328 6.587001 44 H 7.925158 5.990407 6.566545 4.655567 3.121599 45 H 4.421187 8.664681 12.603354 6.928209 7.921623 46 H 4.892586 7.453033 10.082600 3.979352 6.236231 47 H 6.760155 10.823933 14.448682 8.405871 9.670251 48 H 7.097969 9.901924 12.328689 6.219839 8.365233 6 7 8 9 10 6 N 0.000000 7 N 5.204245 0.000000 8 N 7.028851 2.251474 0.000000 9 N 7.589673 10.928254 13.015632 0.000000 10 C 3.206309 2.955301 4.401962 10.344677 0.000000 11 C 2.479839 4.452474 5.824867 10.010362 1.553481 12 C 3.578668 2.420384 3.594064 10.433169 1.543458 13 C 4.636231 3.280936 4.147230 11.760783 1.526420 14 C 2.980766 5.377117 6.881306 10.012336 2.539416 15 C 1.295276 4.924651 6.456403 8.845458 2.526165 16 C 5.505434 4.074057 4.245690 12.877473 2.557936 17 C 5.434208 3.598193 4.517509 12.114002 2.540598 18 C 1.375815 6.065105 7.817160 6.845021 4.389915 19 C 6.826949 4.960158 4.705676 14.160287 3.846164 20 C 6.768997 4.565290 4.953386 13.457878 3.829750 21 C 6.083712 2.197316 1.321118 12.484972 3.520795 22 C 2.309369 6.452681 7.902999 7.752184 4.739268 23 C 7.345224 5.140299 5.021191 14.397707 4.310267 24 C 2.448551 6.839149 8.751589 5.378747 5.506119 25 C 6.509854 1.320299 1.352119 12.078673 4.057655 26 C 3.734602 7.966557 9.785665 4.820140 6.773437 27 C 2.820664 6.750677 8.845759 4.820469 5.595303 28 C 4.865378 8.866241 10.773858 3.501932 7.877977 29 C 4.202124 7.787330 9.924651 3.501710 6.886905 30 C 5.056140 8.789481 10.841447 2.586251 7.931258 31 C 6.448596 9.943021 12.020602 1.159574 9.251075 32 H 3.318618 4.916824 5.905591 10.905131 2.132806 33 H 3.018514 2.715310 4.196018 9.465840 2.150647 34 H 3.978301 3.295412 3.911179 11.034943 2.194117 35 H 2.728102 5.317585 7.084681 9.208043 2.809797 36 H 4.013434 5.452043 6.765693 10.960106 2.750839 37 H 3.219110 6.383888 7.831062 10.050988 3.485424 38 H 3.790420 2.022742 4.123669 9.717760 1.926987 39 H 5.191807 3.546973 4.890723 11.395400 2.708296 40 H 7.568831 5.763587 5.187840 15.011314 4.704377 41 H 7.498612 5.172443 5.592286 13.846230 4.699438 42 H 6.387236 3.221637 2.148650 13.042063 3.915851 43 H 3.348734 7.281983 8.627167 7.722345 5.747017 44 H 7.239860 2.096559 2.144287 12.326610 4.891221 45 H 4.094965 8.303512 9.956703 5.620073 7.044616 46 H 2.439096 6.067797 8.220625 5.636901 4.839974 47 H 5.828570 9.780567 11.619328 3.483845 8.844217 48 H 4.828670 7.987507 10.189963 3.483535 7.230782 11 12 13 14 15 11 C 0.000000 12 C 2.538276 0.000000 13 C 2.516120 2.524394 0.000000 14 C 1.526016 3.890852 3.054009 0.000000 15 C 1.500162 2.876504 3.848267 2.482254 0.000000 16 C 3.166279 3.065147 1.390058 3.838595 4.484043 17 C 3.538530 3.649036 1.392207 3.573179 4.871471 18 C 3.660007 4.401070 5.861165 4.259254 2.213813 19 C 4.436981 4.368962 2.443194 4.849794 5.816367 20 C 4.712587 4.803902 2.431752 4.633061 6.126363 21 C 4.793265 2.523243 3.432192 5.994421 5.377005 22 C 3.901931 4.473838 6.137236 4.769721 2.429266 23 C 5.049947 5.066276 2.783863 5.155740 6.497179 24 C 4.919920 5.544814 6.994127 5.289982 3.574090 25 C 5.581895 3.464060 3.998271 6.491640 6.157174 26 C 6.148155 6.641999 8.275864 6.582195 4.716049 27 C 5.193921 5.856745 7.018432 5.293084 4.109246 28 C 7.334850 7.787572 9.377964 7.640683 5.960127 29 C 6.552310 7.127271 8.284404 6.557505 5.490953 30 C 7.512505 8.004006 9.386095 7.633869 6.288032 31 C 8.884212 9.333574 10.683961 8.931742 7.696452 32 H 1.090410 2.802034 2.632181 2.152568 2.108892 33 H 2.846996 1.088497 3.443979 4.169453 2.625630 34 H 2.715794 1.085477 2.893246 4.193736 3.015360 35 H 2.153254 4.161431 3.517024 1.086995 2.720450 36 H 2.163791 4.222168 2.678623 1.088683 3.432373 37 H 2.157602 4.687469 3.994299 1.088448 2.727163 38 H 3.217883 2.428081 2.676729 3.756311 3.736718 39 H 3.718467 3.897176 2.125198 3.561221 4.885827 40 H 5.153878 5.039867 3.415772 5.640479 6.466073 41 H 5.587762 5.716840 3.414000 5.323779 6.974828 42 H 4.944723 2.859080 3.758422 6.230465 5.516977 43 H 4.933376 5.329912 7.130598 5.814581 3.485183 44 H 6.436078 4.443706 4.779871 7.212158 7.011221 45 H 6.334659 6.773248 8.533462 6.910952 4.843339 46 H 4.540148 5.301714 6.187162 4.506309 3.702326 47 H 8.272175 8.666221 10.353245 8.623799 6.853526 48 H 7.012331 7.592141 8.541510 6.864695 6.119756 16 17 18 19 20 16 C 0.000000 17 C 2.366274 0.000000 18 C 6.619034 6.743653 0.000000 19 C 1.380350 2.780327 7.973317 0.000000 20 C 2.749455 1.388173 8.081401 2.420981 0.000000 21 C 3.410948 4.182112 6.837005 4.138414 4.803957 22 C 6.631850 7.218654 1.368581 7.985829 8.492445 23 C 2.357773 2.379777 8.595397 1.383271 1.382083 24 C 7.888214 7.715408 1.466497 9.231526 9.083694 25 C 4.525840 4.135302 7.347748 5.119609 4.765892 26 C 9.090146 9.062558 2.502853 10.451075 10.430073 27 C 8.092438 7.500836 2.474474 9.379732 8.865007 28 C 10.282509 10.052039 3.768516 11.633365 11.429455 29 C 9.408331 8.663586 3.750610 10.677076 10.014751 30 C 10.429845 9.878054 4.258801 11.740741 11.245809 31 C 11.772752 11.092730 5.685458 13.067598 12.448311 32 H 2.762513 3.831068 4.305352 3.980807 4.797320 33 H 4.117830 4.453438 3.631471 5.440120 5.703983 34 H 2.948166 4.200714 4.651657 4.234452 5.202657 35 H 4.557487 3.782316 4.045260 5.572658 4.940354 36 H 3.380821 2.936853 5.318460 4.155768 3.786752 37 H 4.559822 4.568875 4.300744 5.513343 5.517288 38 H 3.949192 2.842183 4.895811 4.994587 4.150749 39 H 3.343331 1.079621 6.517608 3.859906 2.142434 40 H 2.146503 3.859162 8.638092 1.078886 3.402940 41 H 3.828933 2.159408 8.837480 3.391526 1.079593 42 H 3.353573 4.695468 7.066282 4.017771 5.210559 43 H 7.544205 8.250286 2.210310 8.889871 9.512501 44 H 5.393348 4.648211 8.085635 5.858481 5.160367 45 H 9.206130 9.448430 2.733131 10.574076 10.794112 46 H 7.339144 6.553534 2.660359 8.577773 7.901987 47 H 11.206785 11.074436 4.640878 12.568401 12.452195 48 H 9.751098 8.751546 4.615183 10.961402 10.064426 21 22 23 24 25 21 C 0.000000 22 C 6.794592 0.000000 23 C 4.761426 8.801131 0.000000 24 C 7.896991 2.531792 9.738287 0.000000 25 C 2.087192 7.657340 5.202125 8.123188 0.000000 26 C 8.912072 3.017738 11.033349 1.399114 9.211202 27 C 8.142937 3.764973 9.692628 1.398731 8.033527 28 C 9.995639 4.397476 12.129861 2.417563 10.092376 29 C 9.314011 4.943837 10.918859 2.418325 9.025778 30 C 10.182052 5.202124 12.082423 2.792497 10.011529 31 C 11.437421 6.605329 13.347376 4.219174 11.124989 32 H 4.767326 4.221242 4.829637 5.677526 5.908299 33 H 3.238240 3.781109 6.088280 4.662732 3.880067 34 H 2.642304 4.406642 5.187403 5.938123 4.126742 35 H 6.316206 4.846663 5.701291 4.826436 6.494259 36 H 5.972406 5.788614 4.296455 6.344348 6.424828 37 H 6.863798 4.692703 5.909487 5.329464 7.510085 38 H 3.744393 5.590555 5.040062 5.600090 3.221369 39 H 4.667909 7.183009 3.362953 7.319134 4.212921 40 H 4.590192 8.503087 2.156423 9.959864 5.817809 41 H 5.634976 9.354038 2.137044 9.740899 5.273591 42 H 1.077114 6.822620 4.896024 8.239061 3.143602 43 H 7.510566 1.076283 9.768499 2.937854 8.441205 44 H 3.128074 8.504519 5.727130 8.733175 1.077063 45 H 8.999955 2.719127 11.276578 2.156636 9.517270 46 H 7.567241 4.027404 8.792768 2.139491 7.355959 47 H 10.826234 5.055288 13.115519 3.397025 10.980672 48 H 9.688285 5.882220 11.070227 3.398094 9.187821 26 27 28 29 30 26 C 0.000000 27 C 2.409095 0.000000 28 C 1.381126 2.782172 0.000000 29 C 2.782993 1.382010 2.421670 0.000000 30 C 2.404923 2.404244 1.399017 1.397783 0.000000 31 C 3.708784 3.708928 2.447011 2.446681 1.426677 32 H 6.798920 6.118390 8.060083 7.492802 8.367518 33 H 5.702981 5.017568 6.813011 6.248756 7.052796 34 H 6.926382 6.457355 8.164216 7.769361 8.540761 35 H 6.178769 4.575788 7.104288 5.757549 6.927793 36 H 7.654314 6.269004 8.695239 7.498588 8.630900 37 H 6.517408 5.458554 7.590746 6.699246 7.673549 38 H 6.893383 5.306162 7.759674 6.384592 7.541387 39 H 8.694885 6.926998 9.576571 7.997731 9.270370 40 H 11.122673 10.213490 12.353342 11.538127 12.548127 41 H 11.112812 9.389151 12.037406 10.459179 11.743936 42 H 9.189194 8.638944 10.351611 9.865083 10.663628 43 H 2.908087 4.307775 4.241077 5.305478 5.281290 44 H 9.823986 8.504111 10.603847 9.388734 10.407367 45 H 1.080621 3.394007 2.125333 3.863552 3.378814 46 H 3.383140 1.079584 3.861669 2.140835 3.386959 47 H 2.140117 3.862378 1.080218 3.399824 2.152151 48 H 3.863337 2.141622 3.399978 1.080356 2.150882 31 32 33 34 35 31 C 0.000000 32 H 9.764245 0.000000 33 H 8.371107 3.318626 0.000000 34 H 9.910787 2.561179 1.772614 0.000000 35 H 8.163241 3.051395 4.246436 4.686718 0.000000 36 H 9.900106 2.502384 4.719997 4.512772 1.770725 37 H 8.970862 2.478118 4.894917 4.821611 1.768287 38 H 8.714319 4.021780 2.545182 3.482325 3.454637 39 H 10.416920 4.278811 4.487999 4.651799 3.448862 40 H 13.901419 4.516184 6.118423 4.701594 6.455629 41 H 12.881952 5.766361 6.551580 6.204084 5.486735 42 H 11.964959 4.685948 3.630209 2.540512 6.708263 43 H 6.614180 5.154576 4.596364 5.166519 5.904796 44 H 11.433601 6.842564 4.767269 5.174722 7.103010 45 H 4.570259 6.834456 5.858495 6.893861 6.665201 46 H 4.584525 5.546378 4.580507 6.000783 3.685669 47 H 2.667771 8.937528 7.673780 8.976826 8.131868 48 H 2.667351 8.015420 6.768671 8.332136 5.953040 36 37 38 39 40 36 H 0.000000 37 H 1.767678 0.000000 38 H 3.935560 4.792842 0.000000 39 H 3.062275 4.609421 2.380732 0.000000 40 H 4.977124 6.181373 5.966348 4.938713 0.000000 41 H 4.436846 6.201844 4.705441 2.493247 4.286163 42 H 6.206878 6.988938 4.556942 5.337523 4.234204 43 H 6.830281 5.665702 6.565651 8.234462 9.341335 44 H 7.102167 8.264603 3.738221 4.568635 6.585417 45 H 7.989916 6.770197 7.381714 9.192353 11.158636 46 H 5.410917 4.802491 4.451613 5.925590 9.461368 47 H 9.690546 8.521881 8.767143 10.624952 13.251750 48 H 7.718434 7.075227 6.510489 7.982165 11.878132 41 42 43 44 45 41 H 0.000000 42 H 6.127807 0.000000 43 H 10.392917 7.469115 0.000000 44 H 5.467772 4.156336 9.292069 0.000000 45 H 11.550235 9.157829 2.244039 10.207146 0.000000 46 H 8.379009 8.122392 4.776642 7.799187 4.282110 47 H 13.082079 11.137388 4.688566 11.499716 2.448235 48 H 10.402843 10.324329 6.323715 9.442830 4.943875 46 47 48 46 H 0.000000 47 H 4.941885 0.000000 48 H 2.473587 4.291381 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900896 0.0620267 0.0603177 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3738505036 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3340346159 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125083.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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2024. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 1329 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2024. Iteration 1 A^-1*A deviation from orthogonality is 1.62D-15 for 1329 229. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55927188 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 0.000000667 -0.000003255 -0.000002057 2 9 0.000000400 -0.000003330 -0.000000816 3 9 0.000000092 0.000000021 -0.000000529 4 8 -0.000000252 0.000001411 0.000000641 5 7 -0.000000442 -0.000001636 0.000002789 6 7 0.000000257 0.000000116 -0.000001424 7 7 -0.000000943 -0.000000234 0.000004109 8 7 -0.000001088 -0.000002041 0.000005051 9 7 -0.000000304 0.000004835 0.000000322 10 6 -0.000000017 -0.000000283 0.000000041 11 6 0.000000443 -0.000000593 -0.000001819 12 6 -0.000000205 -0.000001752 0.000001344 13 6 0.000000022 -0.000000218 -0.000000163 14 6 0.000000592 0.000001011 -0.000003084 15 6 0.000000383 -0.000001056 -0.000001704 16 6 0.000000281 -0.000001704 -0.000000601 17 6 -0.000000095 0.000001401 0.000000215 18 6 0.000000377 -0.000000653 -0.000001286 19 6 0.000000262 -0.000001695 -0.000000662 20 6 -0.000000090 0.000001515 0.000000013 21 6 -0.000000479 -0.000003034 0.000003699 22 6 0.000000513 -0.000002499 -0.000001646 23 6 0.000000087 -0.000000043 -0.000000410 24 6 0.000000159 0.000000481 -0.000000990 25 6 -0.000000913 -0.000000615 0.000005114 26 6 0.000000324 -0.000000209 -0.000001033 27 6 0.000000001 0.000002362 -0.000000647 28 6 0.000000122 0.000000921 -0.000000881 29 6 -0.000000013 0.000003474 -0.000000131 30 6 0.000000006 0.000002761 -0.000000318 31 6 -0.000000682 0.000003753 0.000000272 32 1 0.000000648 -0.000001807 -0.000002391 33 1 -0.000000270 -0.000001639 0.000001652 34 1 0.000000051 -0.000003156 0.000000778 35 1 0.000000413 0.000002198 -0.000002594 36 1 0.000000602 0.000001336 -0.000003183 37 1 0.000000904 0.000000719 -0.000004423 38 1 -0.000000492 0.000001410 0.000001896 39 1 -0.000000290 0.000002601 0.000000476 40 1 0.000000405 -0.000002904 -0.000001009 41 1 -0.000000242 0.000002769 0.000000237 42 1 -0.000000416 -0.000004194 0.000003126 43 1 0.000000598 -0.000003412 -0.000001683 44 1 -0.000001386 0.000000455 0.000006212 45 1 0.000000389 -0.000001655 -0.000001326 46 1 -0.000000095 0.000002881 -0.000000549 47 1 0.000000087 0.000000312 -0.000000725 48 1 -0.000000373 0.000004873 0.000000102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006212 RMS 0.000001822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000350 RMS 0.000000048 Search for a local minimum. Step number 121 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 121 DE= -1.23D-11 DEPred=-1.81D-11 R= 6.78D-01 Trust test= 6.78D-01 RLast= 7.80D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00126 0.00306 0.00344 0.00387 0.00638 Eigenvalues --- 0.00868 0.00988 0.01310 0.01502 0.01607 Eigenvalues --- 0.01813 0.01876 0.01977 0.02123 0.02134 Eigenvalues --- 0.02181 0.02187 0.02202 0.02233 0.02238 Eigenvalues --- 0.02245 0.02252 0.02256 0.02287 0.02299 Eigenvalues --- 0.02308 0.02317 0.02321 0.02335 0.02515 Eigenvalues --- 0.02547 0.02669 0.03242 0.03330 0.04063 Eigenvalues --- 0.04783 0.04960 0.05239 0.05476 0.05671 Eigenvalues --- 0.05744 0.05760 0.06049 0.06625 0.06822 Eigenvalues --- 0.07599 0.08355 0.08612 0.09401 0.12496 Eigenvalues --- 0.14582 0.15323 0.15499 0.15991 0.15997 Eigenvalues --- 0.16000 0.16004 0.16007 0.16016 0.16023 Eigenvalues --- 0.16027 0.16081 0.16112 0.16591 0.17423 Eigenvalues --- 0.18146 0.20153 0.20689 0.21856 0.22190 Eigenvalues --- 0.22417 0.22814 0.23138 0.23990 0.24125 Eigenvalues --- 0.24287 0.24739 0.24809 0.24974 0.25059 Eigenvalues --- 0.25245 0.25898 0.26757 0.27123 0.28000 Eigenvalues --- 0.28690 0.29508 0.30093 0.30839 0.32394 Eigenvalues --- 0.33315 0.33824 0.34246 0.34812 0.34972 Eigenvalues --- 0.35037 0.35059 0.35367 0.35551 0.35886 Eigenvalues --- 0.35940 0.35949 0.36000 0.36028 0.36068 Eigenvalues --- 0.36153 0.36387 0.36525 0.36555 0.37070 Eigenvalues --- 0.37583 0.41806 0.42511 0.42752 0.43109 Eigenvalues --- 0.43554 0.44859 0.45487 0.46501 0.47046 Eigenvalues --- 0.47292 0.47533 0.48047 0.48336 0.48462 Eigenvalues --- 0.48700 0.49898 0.50500 0.51439 0.52873 Eigenvalues --- 0.53526 0.53930 0.56300 0.57038 0.62000 Eigenvalues --- 0.65259 0.66775 1.28772 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-3.75169215D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45102 0.54898 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001275 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29424 -0.00000 0.00000 -0.00000 0.00000 3.29424 R2 3.23197 0.00000 -0.00000 0.00000 0.00000 3.23197 R3 2.55482 0.00000 0.00000 -0.00000 0.00000 2.55482 R4 2.53272 0.00000 0.00000 0.00000 0.00000 2.53272 R5 2.65782 -0.00000 0.00000 0.00000 0.00000 2.65782 R6 1.83609 -0.00000 -0.00000 -0.00000 -0.00000 1.83609 R7 2.55153 -0.00000 0.00000 -0.00000 -0.00000 2.55153 R8 2.73095 -0.00000 0.00000 -0.00000 -0.00000 2.73095 R9 2.53005 -0.00000 -0.00000 -0.00000 -0.00000 2.53005 R10 2.44772 0.00000 -0.00000 0.00000 -0.00000 2.44772 R11 2.59991 0.00000 -0.00000 0.00000 -0.00000 2.59991 R12 2.49500 -0.00000 -0.00000 -0.00000 -0.00000 2.49500 R13 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0.00000 -0.00000 -0.00000 3.13805 D97 3.13969 -0.00000 0.00000 -0.00000 0.00000 3.13969 D98 -0.00092 -0.00000 -0.00000 0.00000 0.00000 -0.00092 D99 -0.00202 -0.00000 -0.00000 0.00000 0.00000 -0.00202 D100 3.14057 -0.00000 -0.00000 0.00000 0.00000 3.14057 D101 -3.13963 -0.00000 0.00000 0.00000 0.00000 -3.13963 D102 0.00729 0.00000 0.00000 0.00000 0.00000 0.00729 D103 0.00227 -0.00000 0.00000 -0.00000 0.00000 0.00227 D104 -3.13401 0.00000 0.00000 -0.00000 0.00000 -3.13400 D105 3.14046 -0.00000 -0.00000 -0.00000 -0.00000 3.14046 D106 0.00048 0.00000 -0.00000 -0.00000 -0.00000 0.00048 D107 -0.00142 -0.00000 -0.00000 0.00000 -0.00000 -0.00142 D108 -3.14141 0.00000 -0.00000 0.00000 -0.00000 -3.14141 D109 -0.00169 0.00000 -0.00000 0.00000 -0.00000 -0.00169 D110 -3.14041 0.00000 0.00000 -0.00000 0.00000 -3.14041 D111 3.13466 -0.00000 -0.00000 -0.00000 -0.00000 3.13466 D112 -0.00406 -0.00000 -0.00000 -0.00000 -0.00000 -0.00406 D113 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D114 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14099 D115 3.13998 -0.00000 0.00000 -0.00000 -0.00000 3.13998 D116 -0.00103 -0.00000 0.00000 -0.00000 0.00000 -0.00103 D117 0.00024 -0.00000 -0.00000 0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 0.00000 -0.00000 0.00000 -3.13993 D119 3.13897 -0.00000 -0.00000 0.00000 -0.00000 3.13897 D120 -0.00120 -0.00000 -0.00000 -0.00000 -0.00000 -0.00120 D121 0.00059 -0.00000 0.00000 -0.00000 0.00000 0.00059 D122 3.14076 -0.00000 -0.00000 0.00000 -0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 -0.00000 0.00000 -3.14159 D124 -0.00142 -0.00000 -0.00000 0.00000 -0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000082 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.114571D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746895 -1.564131 2.599607 2 9 0 -3.557591 -0.955803 1.729738 3 9 0 -6.923194 -0.957235 -1.512983 4 8 0 -0.782838 0.323475 -1.210054 5 7 0 -2.190900 1.985917 0.815878 6 7 0 1.565309 -1.041175 0.233484 7 7 0 -1.983113 2.729344 -0.291918 8 7 0 -3.806824 3.454481 0.811436 9 7 0 8.667528 0.760230 -1.745545 10 6 0 -1.504054 -0.181390 -0.113204 11 6 0 -0.862954 -1.542769 0.272725 12 6 0 -1.381217 0.814034 1.059957 13 6 0 -2.968623 -0.393991 -0.487099 14 6 0 -0.774575 -2.470503 -0.935671 15 6 0 0.493555 -1.360724 0.886914 16 6 0 -3.929622 -0.773396 0.442844 17 6 0 -3.407212 -0.212906 -1.795949 18 6 0 2.658498 -0.932432 1.061723 19 6 0 -5.260532 -0.969392 0.133599 20 6 0 -4.733925 -0.399053 -2.159553 21 6 0 -3.286711 2.421444 1.449928 22 6 0 2.399191 -1.179556 2.382595 23 6 0 -5.637087 -0.774509 -1.183089 24 6 0 3.955956 -0.572925 0.480370 25 6 0 -2.977222 3.597038 -0.246706 26 6 0 5.120946 -0.527825 1.253858 27 6 0 4.037527 -0.266513 -0.881946 28 6 0 6.333097 -0.184619 0.687810 29 6 0 5.244971 0.077311 -1.459714 30 6 0 6.401461 0.120429 -0.675832 31 6 0 7.651547 0.473560 -1.265738 32 1 0 -1.516168 -1.984540 1.025815 33 1 0 -0.338947 1.115954 1.145648 34 1 0 -1.705546 0.376917 1.999105 35 1 0 -0.101742 -2.047482 -1.677230 36 1 0 -1.756316 -2.606979 -1.385994 37 1 0 -0.393782 -3.444139 -0.632767 38 1 0 -1.027181 1.259505 -1.300508 39 1 0 -2.679511 0.075276 -2.539578 40 1 0 -5.971724 -1.259384 0.891297 41 1 0 -5.066855 -0.257702 -3.176754 42 1 0 -3.654080 1.967727 2.355110 43 1 0 3.073915 -1.158350 3.220857 44 1 0 -3.099281 4.356409 -1.000710 45 1 0 5.085783 -0.767023 2.307087 46 1 0 3.137985 -0.301441 -1.477854 47 1 0 7.227708 -0.153437 1.292433 48 1 0 5.299051 0.313088 -2.512641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433434 0.000000 3 F 8.724218 4.673598 0.000000 4 O 4.518479 4.240069 6.279805 0.000000 5 N 4.941171 3.369971 6.039896 2.975022 0.000000 6 N 2.557699 5.337618 8.666711 3.075689 4.859175 7 N 5.852161 4.488472 6.283809 2.841098 1.350211 8 N 7.008593 4.511762 5.880299 4.799386 2.183554 9 N 9.328420 12.824816 15.686758 9.475596 11.223576 10 C 3.786567 2.865861 5.650521 1.406457 2.456048 11 C 2.829567 3.119051 6.344927 2.384936 3.809210 12 C 3.543311 2.884013 6.361676 2.398260 1.445155 13 C 4.970116 2.361542 4.124113 2.411447 2.822511 14 C 3.954058 4.140519 6.358363 2.807431 4.993354 15 C 1.743236 4.157655 7.805797 2.977075 4.290845 16 C 5.210250 1.351953 3.580576 3.719872 3.282700 17 C 6.197042 3.606241 3.605027 2.741955 3.624346 18 C 2.533447 6.251924 9.921620 4.310576 5.665144 19 C 6.521049 2.334063 2.340048 4.850428 4.315321 20 C 7.351625 4.101257 2.350004 4.127309 4.583476 21 C 5.785892 3.399628 5.780858 4.212643 1.338844 22 C 1.710285 5.996628 10.106029 5.029069 5.791697 23 C 7.462407 3.583536 1.340257 4.976950 4.846857 24 C 3.971362 7.626329 11.066935 5.110502 6.666639 25 C 6.971959 4.997151 6.157560 4.057040 2.084010 26 C 4.692259 8.702105 12.365319 6.453700 7.744276 27 C 4.963193 8.061131 11.000577 4.867408 6.837350 28 C 6.063305 9.975271 13.459928 7.382179 8.796940 29 C 6.277349 9.419396 12.212181 6.037997 8.007077 30 C 6.748359 10.301832 13.394349 7.206994 8.918178 31 C 8.171126 11.690198 14.646890 8.435904 10.173206 32 H 2.788372 2.391906 6.061087 3.296030 4.032848 33 H 3.236651 3.872081 7.397211 2.524756 2.072514 34 H 3.184767 2.297558 6.429507 3.339603 2.055353 35 H 4.386928 4.974141 6.909979 2.510693 5.181551 36 H 4.820644 3.959641 5.425349 3.092924 5.111928 37 H 3.909451 4.667218 7.042207 3.831388 5.900315 38 H 5.131390 4.526914 6.302543 0.971617 2.522103 39 H 6.390550 4.478974 4.486515 2.329508 3.892092 40 H 6.939094 2.573554 2.603296 5.817702 4.983201 41 H 8.298963 5.180626 2.589107 4.749577 5.407962 42 H 5.648219 2.991225 5.848473 4.863948 2.123785 43 H 2.442464 6.800098 11.063086 6.058326 6.587003 44 H 7.925160 5.990409 6.566547 4.655566 3.121599 45 H 4.421188 8.664692 12.603358 6.928216 7.921648 46 H 4.892585 7.453024 10.082590 3.979333 6.236203 47 H 6.760155 10.823941 14.448684 8.405875 9.670270 48 H 7.097968 9.901917 12.328678 6.219824 8.365211 6 7 8 9 10 6 N 0.000000 7 N 5.204244 0.000000 8 N 7.028852 2.251474 0.000000 9 N 7.589672 10.928248 13.015629 0.000000 10 C 3.206309 2.955301 4.401961 10.344674 0.000000 11 C 2.479839 4.452474 5.824867 10.010361 1.553481 12 C 3.578669 2.420384 3.594063 10.433169 1.543458 13 C 4.636230 3.280937 4.147229 11.760779 1.526420 14 C 2.980765 5.377118 6.881304 10.012335 2.539416 15 C 1.295276 4.924651 6.456404 8.845458 2.526165 16 C 5.505434 4.074059 4.245689 12.877470 2.557936 17 C 5.434206 3.598195 4.517507 12.113996 2.540597 18 C 1.375815 6.065105 7.817162 6.845020 4.389915 19 C 6.826949 4.960160 4.705675 14.160283 3.846164 20 C 6.768995 4.565292 4.953384 13.457870 3.829750 21 C 6.083713 2.197316 1.321118 12.484971 3.520794 22 C 2.309370 6.452682 7.903003 7.752184 4.739269 23 C 7.345223 5.140301 5.021189 14.397701 4.310267 24 C 2.448551 6.839148 8.751591 5.378747 5.506118 25 C 6.509853 1.320299 1.352119 12.078667 4.057654 26 C 3.734601 7.966570 9.785682 4.820140 6.773441 27 C 2.820664 6.750659 8.845743 4.820468 5.595296 28 C 4.865377 8.866250 10.773872 3.501932 7.877980 29 C 4.202124 7.787312 9.924635 3.501710 6.886898 30 C 5.056139 8.789477 10.841445 2.586251 7.931256 31 C 6.448595 9.943016 12.020599 1.159574 9.251072 32 H 3.318618 4.916824 5.905591 10.905130 2.132806 33 H 3.018516 2.715309 4.196019 9.465840 2.150647 34 H 3.978303 3.295412 3.911179 11.034945 2.194117 35 H 2.728102 5.317585 7.084679 9.208041 2.809796 36 H 4.013433 5.452044 6.765691 10.960105 2.750839 37 H 3.219109 6.383889 7.831061 10.050987 3.485424 38 H 3.790418 2.022742 4.123668 9.717753 1.926987 39 H 5.191804 3.546974 4.890721 11.395391 2.708296 40 H 7.568831 5.763589 5.187840 15.011311 4.704377 41 H 7.498610 5.172445 5.592284 13.846221 4.699437 42 H 6.387238 3.221637 2.148650 13.042065 3.915850 43 H 3.348734 7.281984 8.627171 7.722345 5.747018 44 H 7.239859 2.096559 2.144286 12.326601 4.891220 45 H 4.094963 8.303536 9.956733 5.620073 7.044624 46 H 2.439097 6.067763 8.220594 5.636901 4.839960 47 H 5.828569 9.780584 11.619351 3.483845 8.844223 48 H 4.828670 7.987479 10.189936 3.483534 7.230771 11 12 13 14 15 11 C 0.000000 12 C 2.538276 0.000000 13 C 2.516120 2.524394 0.000000 14 C 1.526016 3.890852 3.054008 0.000000 15 C 1.500162 2.876505 3.848267 2.482253 0.000000 16 C 3.166279 3.065147 1.390058 3.838593 4.484044 17 C 3.538530 3.649036 1.392207 3.573178 4.871471 18 C 3.660007 4.401072 5.861165 4.259253 2.213813 19 C 4.436981 4.368962 2.443194 4.849792 5.816368 20 C 4.712587 4.803901 2.431752 4.633060 6.126362 21 C 4.793264 2.523243 3.432191 5.994419 5.377006 22 C 3.901931 4.473841 6.137238 4.769720 2.429266 23 C 5.049946 5.066276 2.783863 5.155738 6.497179 24 C 4.919919 5.544816 6.994126 5.289981 3.574090 25 C 5.581894 3.464060 3.998272 6.491639 6.157174 26 C 6.148154 6.642011 8.275867 6.582189 4.716049 27 C 5.193921 5.856736 7.018425 5.293088 4.109246 28 C 7.334850 7.787582 9.377965 7.640678 5.960127 29 C 6.552310 7.127262 8.284397 6.557508 5.490953 30 C 7.512504 8.004007 9.386092 7.633868 6.288031 31 C 8.884210 9.333574 10.683957 8.931741 7.696451 32 H 1.090410 2.802033 2.632181 2.152568 2.108892 33 H 2.846996 1.088497 3.443979 4.169453 2.625631 34 H 2.715794 1.085477 2.893246 4.193736 3.015362 35 H 2.153254 4.161432 3.517022 1.086995 2.720450 36 H 2.163791 4.222168 2.678622 1.088683 3.432373 37 H 2.157602 4.687469 3.994299 1.088449 2.727162 38 H 3.217883 2.428081 2.676729 3.756312 3.736717 39 H 3.718467 3.897176 2.125198 3.561220 4.885826 40 H 5.153878 5.039867 3.415772 5.640477 6.466074 41 H 5.587762 5.716840 3.414000 5.323778 6.974827 42 H 4.944723 2.859080 3.758419 6.230463 5.516979 43 H 4.933376 5.329914 7.130599 5.814581 3.485183 44 H 6.436078 4.443706 4.779872 7.212158 7.011220 45 H 6.334658 6.773268 8.533469 6.910942 4.843339 46 H 4.540148 5.301694 6.187150 4.506320 3.702326 47 H 8.272174 8.666235 10.353249 8.623791 6.853525 48 H 7.012330 7.592126 8.541499 6.864703 6.119756 16 17 18 19 20 16 C 0.000000 17 C 2.366274 0.000000 18 C 6.619035 6.743652 0.000000 19 C 1.380350 2.780327 7.973318 0.000000 20 C 2.749455 1.388173 8.081400 2.420981 0.000000 21 C 3.410947 4.182110 6.837009 4.138413 4.803955 22 C 6.631853 7.218654 1.368580 7.985832 8.492446 23 C 2.357773 2.379777 8.595397 1.383271 1.382083 24 C 7.888215 7.715406 1.466497 9.231526 9.083691 25 C 4.525841 4.135302 7.347749 5.119611 4.765892 26 C 9.090150 9.062559 2.502853 10.451079 10.430074 27 C 8.092432 7.500828 2.474474 9.379726 8.864999 28 C 10.282512 10.052038 3.768516 11.633367 11.429454 29 C 9.408325 8.663576 3.750610 10.677070 10.014742 30 C 10.429843 9.878048 4.258801 11.740739 11.245804 31 C 11.772749 11.092724 5.685458 13.067595 12.448304 32 H 2.762514 3.831069 4.305352 3.980808 4.797322 33 H 4.117830 4.453438 3.631474 5.440120 5.703983 34 H 2.948166 4.200713 4.651662 4.234452 5.202657 35 H 4.557485 3.782313 4.045260 5.572655 4.940351 36 H 3.380819 2.936853 5.318459 4.155765 3.786751 37 H 4.559821 4.568875 4.300742 5.513342 5.517287 38 H 3.949193 2.842183 4.895810 4.994587 4.150749 39 H 3.343331 1.079621 6.517605 3.859906 2.142434 40 H 2.146503 3.859162 8.638094 1.078886 3.402940 41 H 3.828933 2.159408 8.837478 3.391526 1.079593 42 H 3.353571 4.695465 7.066287 4.017768 5.210555 43 H 7.544208 8.250286 2.210310 8.889874 9.512502 44 H 5.393349 4.648212 8.085635 5.858483 5.160368 45 H 9.206138 9.448435 2.733131 10.574083 10.794116 46 H 7.339134 6.553520 2.660359 8.577763 7.901975 47 H 11.206791 11.074438 4.640878 12.568405 12.452196 48 H 9.751089 8.751533 4.615183 10.961392 10.064413 21 22 23 24 25 21 C 0.000000 22 C 6.794597 0.000000 23 C 4.761424 8.801132 0.000000 24 C 7.896994 2.531793 9.738285 0.000000 25 C 2.087192 7.657342 5.202126 8.123188 0.000000 26 C 8.912089 3.017739 11.033351 1.399114 9.211217 27 C 8.142924 3.764973 9.692621 1.398731 8.033508 28 C 9.995653 4.397477 12.129861 2.417563 10.092387 29 C 9.313999 4.943836 10.918851 2.418325 9.025759 30 C 10.182053 5.202124 12.082419 2.792497 10.011526 31 C 11.437420 6.605329 13.347371 4.219173 11.124984 32 H 4.767325 4.221243 4.829638 5.677526 5.908299 33 H 3.238241 3.781112 6.088280 4.662735 3.880067 34 H 2.642304 4.406648 5.187403 5.938127 4.126742 35 H 6.316204 4.846663 5.701287 4.826434 6.494257 36 H 5.972404 5.788613 4.296453 6.344347 6.424828 37 H 6.863797 4.692701 5.909486 5.329462 7.510084 38 H 3.744392 5.590554 5.040063 5.600088 3.221368 39 H 4.667907 7.183008 3.362953 7.319130 4.212920 40 H 4.590191 8.503091 2.156423 9.959864 5.817811 41 H 5.634973 9.354038 2.137044 9.740895 5.273591 42 H 1.077114 6.822627 4.896020 8.239066 3.143603 43 H 7.510571 1.076283 9.768502 2.937854 8.441206 44 H 3.128074 8.504520 5.727132 8.733173 1.077064 45 H 8.999984 2.719129 11.276583 2.156636 9.517297 46 H 7.567214 4.027402 8.792757 2.139492 7.355924 47 H 10.826256 5.055289 13.115521 3.397025 10.980692 48 H 9.688262 5.882219 11.070216 3.398094 9.187790 26 27 28 29 30 26 C 0.000000 27 C 2.409096 0.000000 28 C 1.381126 2.782172 0.000000 29 C 2.782993 1.382010 2.421670 0.000000 30 C 2.404923 2.404244 1.399017 1.397783 0.000000 31 C 3.708784 3.708928 2.447011 2.446681 1.426677 32 H 6.798919 6.118390 8.060082 7.492803 8.367517 33 H 5.702995 5.017557 6.813022 6.248746 7.052798 34 H 6.926395 6.457348 8.164227 7.769355 8.540763 35 H 6.178763 4.575793 7.104282 5.757552 6.927791 36 H 7.654308 6.269008 8.695234 7.498591 8.630898 37 H 6.517398 5.458562 7.590737 6.699253 7.673547 38 H 6.893389 5.306147 7.759678 6.384577 7.541382 39 H 8.694885 6.926988 9.576569 7.997720 9.270363 40 H 11.122677 10.213485 12.353345 11.538122 12.548126 41 H 11.112812 9.389142 12.037404 10.459169 11.743929 42 H 9.189212 8.638934 10.351627 9.865073 10.663631 43 H 2.908089 4.307774 4.241078 5.305478 5.281290 44 H 9.823999 8.504090 10.603858 9.388712 10.407362 45 H 1.080621 3.394007 2.125333 3.863552 3.378814 46 H 3.383140 1.079584 3.861669 2.140835 3.386959 47 H 2.140117 3.862378 1.080218 3.399824 2.152151 48 H 3.863337 2.141622 3.399978 1.080356 2.150882 31 32 33 34 35 31 C 0.000000 32 H 9.764245 0.000000 33 H 8.371108 3.318625 0.000000 34 H 9.910789 2.561178 1.772614 0.000000 35 H 8.163240 3.051395 4.246437 4.686718 0.000000 36 H 9.900105 2.502384 4.719998 4.512772 1.770725 37 H 8.970861 2.478119 4.894917 4.821611 1.768287 38 H 8.714313 4.021780 2.545182 3.482324 3.454638 39 H 10.416912 4.278812 4.487999 4.651799 3.448860 40 H 13.901417 4.516184 6.118423 4.701594 6.455626 41 H 12.881944 5.766362 6.551580 6.204083 5.486732 42 H 11.964961 4.685947 3.630210 2.540512 6.708261 43 H 6.614181 5.154577 4.596366 5.166524 5.904795 44 H 11.433594 6.842564 4.767268 5.174722 7.103009 45 H 4.570259 6.834454 5.858519 6.893882 6.665191 46 H 4.584525 5.546379 4.580483 6.000767 3.685681 47 H 2.667770 8.937527 7.673798 8.976842 8.131860 48 H 2.667351 8.015421 6.768655 8.332125 5.953047 36 37 38 39 40 36 H 0.000000 37 H 1.767678 0.000000 38 H 3.935562 4.792843 0.000000 39 H 3.062277 4.609421 2.380733 0.000000 40 H 4.977121 6.181371 5.966348 4.938713 0.000000 41 H 4.436845 6.201843 4.705442 2.493247 4.286163 42 H 6.206875 6.988936 4.556941 5.337520 4.234201 43 H 6.830281 5.665701 6.565650 8.234461 9.341340 44 H 7.102167 8.264603 3.738220 4.568635 6.585419 45 H 7.989907 6.770179 7.381727 9.192357 11.158644 46 H 5.410926 4.802510 4.451586 5.925574 9.461360 47 H 9.690538 8.521868 8.767152 10.624952 13.251756 48 H 7.718441 7.075241 6.510467 7.982151 11.878123 41 42 43 44 45 41 H 0.000000 42 H 6.127804 0.000000 43 H 10.392917 7.469122 0.000000 44 H 5.467773 4.156336 9.292069 0.000000 45 H 11.550237 9.157859 2.244043 10.207172 0.000000 46 H 8.378996 8.122370 4.776640 7.799150 4.282110 47 H 13.082079 11.137412 4.688568 11.499736 2.448235 48 H 10.402829 10.324310 6.323714 9.442795 4.943875 46 47 48 46 H 0.000000 47 H 4.941885 0.000000 48 H 2.473587 4.291381 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900894 0.0620267 0.0603178 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3739192381 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3341033488 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125083.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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1457. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 2588 2160. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 249. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3346 682. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55927188 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 0.000000659 -0.000003262 -0.000002000 2 9 0.000000392 -0.000003325 -0.000000851 3 9 0.000000133 0.000000026 -0.000000515 4 8 -0.000000222 0.000001363 0.000000629 5 7 -0.000000583 -0.000001756 0.000003061 6 7 0.000000326 0.000000131 -0.000001428 7 7 -0.000000744 -0.000000198 0.000003875 8 7 -0.000000880 -0.000002259 0.000005083 9 7 -0.000000416 0.000004797 0.000000374 10 6 0.000000048 -0.000000286 -0.000000008 11 6 0.000000417 -0.000000609 -0.000001843 12 6 -0.000000174 -0.000001796 0.000001323 13 6 0.000000035 -0.000000201 -0.000000102 14 6 0.000000603 0.000000990 -0.000003101 15 6 0.000000470 -0.000001034 -0.000001707 16 6 0.000000196 -0.000001741 -0.000000494 17 6 -0.000000134 0.000001414 0.000000125 18 6 0.000000287 -0.000000650 -0.000001350 19 6 0.000000310 -0.000001686 -0.000000675 20 6 -0.000000117 0.000001512 0.000000020 21 6 -0.000000619 -0.000002830 0.000003640 22 6 0.000000517 -0.000002501 -0.000001650 23 6 0.000000058 -0.000000047 -0.000000416 24 6 0.000000193 0.000000495 -0.000000986 25 6 -0.000001199 -0.000000455 0.000005227 26 6 0.000000217 -0.000000213 -0.000001009 27 6 -0.000000033 0.000002323 -0.000000599 28 6 0.000000078 0.000000888 -0.000000619 29 6 -0.000000234 0.000003426 -0.000000253 30 6 -0.000000135 0.000002727 -0.000000302 31 6 -0.000000200 0.000003894 0.000000050 32 1 0.000000629 -0.000001802 -0.000002375 33 1 -0.000000232 -0.000001628 0.000001649 34 1 0.000000039 -0.000003169 0.000000789 35 1 0.000000414 0.000002204 -0.000002588 36 1 0.000000598 0.000001338 -0.000003180 37 1 0.000000900 0.000000731 -0.000004418 38 1 -0.000000515 0.000001430 0.000001912 39 1 -0.000000270 0.000002613 0.000000468 40 1 0.000000409 -0.000002905 -0.000001019 41 1 -0.000000236 0.000002774 0.000000240 42 1 -0.000000360 -0.000004175 0.000003042 43 1 0.000000591 -0.000003412 -0.000001688 44 1 -0.000001349 0.000000425 0.000006207 45 1 0.000000396 -0.000001609 -0.000001353 46 1 -0.000000070 0.000002846 -0.000000547 47 1 0.000000143 0.000000358 -0.000000710 48 1 -0.000000338 0.000004845 0.000000068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006207 RMS 0.000001820 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 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= -1.68D-11 DEPred=-1.11D-11 R= 1.51D+00 Trust test= 1.51D+00 RLast= 4.37D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00126 0.00306 0.00344 0.00387 0.00638 Eigenvalues --- 0.00868 0.00988 0.01310 0.01502 0.01607 Eigenvalues --- 0.01813 0.01876 0.01977 0.02123 0.02134 Eigenvalues --- 0.02181 0.02187 0.02202 0.02233 0.02238 Eigenvalues --- 0.02245 0.02252 0.02256 0.02287 0.02299 Eigenvalues --- 0.02308 0.02317 0.02321 0.02335 0.02515 Eigenvalues --- 0.02547 0.02669 0.03242 0.03330 0.04063 Eigenvalues --- 0.04783 0.04960 0.05239 0.05476 0.05671 Eigenvalues --- 0.05744 0.05760 0.06049 0.06625 0.06822 Eigenvalues --- 0.07599 0.08355 0.08612 0.09401 0.12496 Eigenvalues --- 0.14582 0.15323 0.15499 0.15991 0.15997 Eigenvalues --- 0.16000 0.16004 0.16007 0.16016 0.16023 Eigenvalues --- 0.16027 0.16081 0.16112 0.16591 0.17423 Eigenvalues --- 0.18146 0.20153 0.20689 0.21856 0.22190 Eigenvalues --- 0.22417 0.22814 0.23138 0.23990 0.24125 Eigenvalues --- 0.24287 0.24739 0.24809 0.24974 0.25059 Eigenvalues --- 0.25245 0.25898 0.26757 0.27123 0.28000 Eigenvalues --- 0.28690 0.29508 0.30093 0.30839 0.32394 Eigenvalues --- 0.33315 0.33824 0.34246 0.34812 0.34972 Eigenvalues --- 0.35037 0.35059 0.35367 0.35551 0.35886 Eigenvalues --- 0.35940 0.35949 0.36000 0.36028 0.36068 Eigenvalues --- 0.36153 0.36387 0.36525 0.36555 0.37070 Eigenvalues --- 0.37583 0.41806 0.42511 0.42752 0.43109 Eigenvalues --- 0.43554 0.44859 0.45487 0.46501 0.47046 Eigenvalues --- 0.47292 0.47533 0.48047 0.48336 0.48462 Eigenvalues --- 0.48700 0.49898 0.50500 0.51439 0.52873 Eigenvalues --- 0.53526 0.53930 0.56300 0.57038 0.62000 Eigenvalues --- 0.65259 0.66775 1.28772 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-8.39165193D-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= 1.26159944D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002990 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29424 0.00000 0.00000 -0.00000 -0.00000 3.29424 R2 3.23197 -0.00000 0.00000 -0.00000 -0.00000 3.23197 R3 2.55482 -0.00000 0.00000 -0.00000 -0.00000 2.55482 R4 2.53272 -0.00000 0.00000 -0.00000 -0.00000 2.53272 R5 2.65782 -0.00000 0.00000 -0.00000 -0.00000 2.65782 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55153 0.00000 0.00000 -0.00000 -0.00000 2.55153 R8 2.73095 -0.00000 0.00000 -0.00000 -0.00000 2.73095 R9 2.53005 -0.00000 0.00000 0.00000 0.00000 2.53005 R10 2.44772 0.00000 0.00000 0.00000 0.00000 2.44772 R11 2.59991 -0.00000 0.00000 0.00000 0.00000 2.59991 R12 2.49500 0.00000 0.00000 0.00000 0.00000 2.49500 R13 2.49655 -0.00000 0.00000 -0.00000 -0.00000 2.49655 R14 2.55513 -0.00000 0.00000 -0.00000 -0.00000 2.55513 R15 2.19128 -0.00000 0.00000 -0.00000 -0.00000 2.19128 R16 2.93565 0.00000 0.00000 0.00000 0.00000 2.93565 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88452 0.00000 0.00000 0.00000 0.00000 2.88452 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83490 0.00000 0.00000 0.00000 0.00000 2.83490 R21 2.06058 0.00000 0.00000 -0.00000 -0.00000 2.06058 R22 2.05696 0.00000 0.00000 0.00000 0.00000 2.05696 R23 2.05125 0.00000 0.00000 -0.00000 -0.00000 2.05125 R24 2.62683 0.00000 0.00000 0.00000 0.00000 2.62683 R25 2.63089 0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.05731 -0.00000 0.00000 -0.00000 -0.00000 2.05731 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 0.00000 -0.00000 -0.00000 2.60848 R30 2.62327 0.00000 0.00000 0.00000 0.00000 2.62327 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58624 0.00000 0.00000 0.00000 0.00000 2.58624 R33 2.77128 -0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61400 0.00000 0.00000 0.00000 0.00000 2.61400 R35 2.03880 -0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 -0.00000 0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 -0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64394 -0.00000 0.00000 0.00000 0.00000 2.64394 R41 2.64322 0.00000 0.00000 0.00000 0.00000 2.64322 R42 2.03536 -0.00000 0.00000 -0.00000 -0.00000 2.03536 R43 2.60995 0.00000 0.00000 -0.00000 -0.00000 2.60995 R44 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R45 2.61162 -0.00000 0.00000 -0.00000 -0.00000 2.61162 R46 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R47 2.64376 0.00000 0.00000 0.00000 0.00000 2.64376 R48 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64143 0.00000 0.00000 0.00000 0.00000 2.64143 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69603 0.00000 0.00000 0.00000 0.00000 2.69603 A1 1.56030 -0.00000 0.00000 0.00000 0.00000 1.56030 A2 1.86446 -0.00000 0.00000 -0.00000 -0.00000 1.86446 A3 2.09305 0.00000 0.00000 -0.00000 -0.00000 2.09305 A4 1.91283 0.00000 0.00000 0.00000 0.00000 1.91283 A5 2.26839 -0.00000 0.00000 -0.00000 -0.00000 2.26839 A6 1.95332 -0.00000 0.00000 -0.00000 -0.00000 1.95332 A7 1.79044 -0.00000 0.00000 -0.00000 -0.00000 1.79044 A8 1.79170 0.00000 0.00000 0.00000 0.00000 1.79170 A9 1.87202 0.00000 0.00000 -0.00000 -0.00000 1.87202 A10 1.89700 0.00000 0.00000 0.00000 0.00000 1.89700 A11 1.92941 -0.00000 0.00000 0.00000 0.00000 1.92941 A12 1.92145 -0.00000 0.00000 -0.00000 -0.00000 1.92145 A13 1.91215 0.00000 0.00000 -0.00000 -0.00000 1.91215 A14 1.93090 0.00000 0.00000 -0.00000 -0.00000 1.93090 A15 1.93901 0.00000 0.00000 0.00000 0.00000 1.93901 A16 1.94823 -0.00000 0.00000 0.00000 0.00000 1.94823 A17 1.85396 -0.00000 0.00000 -0.00000 -0.00000 1.85396 A18 1.92368 0.00000 0.00000 0.00000 0.00000 1.92368 A19 1.91271 -0.00000 0.00000 -0.00000 -0.00000 1.91271 A20 1.88398 0.00000 0.00000 -0.00000 -0.00000 1.88398 A21 1.92838 0.00000 0.00000 0.00000 0.00000 1.92838 A22 1.90165 -0.00000 0.00000 0.00000 0.00000 1.90165 A23 1.88102 -0.00000 0.00000 -0.00000 -0.00000 1.88102 A24 1.89118 -0.00000 0.00000 0.00000 0.00000 1.89118 A25 1.95426 -0.00000 0.00000 -0.00000 -0.00000 1.95426 A26 1.90677 0.00000 0.00000 -0.00000 -0.00000 1.90677 A27 2.13823 0.00000 0.00000 -0.00000 -0.00000 2.13823 A28 2.11114 -0.00000 0.00000 0.00000 0.00000 2.11114 A29 2.03381 0.00000 0.00000 0.00000 0.00000 2.03381 A30 1.91715 -0.00000 0.00000 -0.00000 -0.00000 1.91715 A31 1.93000 -0.00000 0.00000 -0.00000 -0.00000 1.93000 A32 1.92166 -0.00000 0.00000 -0.00000 -0.00000 1.92166 A33 1.90157 0.00000 0.00000 0.00000 0.00000 1.90157 A34 1.89802 0.00000 0.00000 0.00000 0.00000 1.89802 A35 1.89490 0.00000 0.00000 0.00000 0.00000 1.89490 A36 1.98687 0.00000 0.00000 0.00000 0.00000 1.98687 A37 2.11705 -0.00000 0.00000 -0.00000 -0.00000 2.11705 A38 2.17925 -0.00000 0.00000 0.00000 0.00000 2.17925 A39 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A40 2.04814 0.00000 0.00000 0.00000 0.00000 2.04814 A41 2.15970 -0.00000 0.00000 -0.00000 -0.00000 2.15970 A42 2.12927 -0.00000 0.00000 0.00000 0.00000 2.12927 A43 2.06000 -0.00000 0.00000 -0.00000 -0.00000 2.06000 A44 2.09390 0.00000 0.00000 -0.00000 -0.00000 2.09390 A45 2.00005 0.00000 0.00000 -0.00000 -0.00000 2.00005 A46 2.07569 -0.00000 0.00000 0.00000 0.00000 2.07569 A47 2.20744 -0.00000 0.00000 -0.00000 -0.00000 2.20744 A48 2.04397 0.00000 0.00000 0.00000 0.00000 2.04397 A49 2.11345 -0.00000 0.00000 0.00000 0.00000 2.11345 A50 2.12576 -0.00000 0.00000 -0.00000 -0.00000 2.12576 A51 2.06680 -0.00000 0.00000 -0.00000 -0.00000 2.06680 A52 2.12230 0.00000 0.00000 -0.00000 -0.00000 2.12230 A53 2.09408 0.00000 0.00000 0.00000 0.00000 2.09408 A54 1.92593 0.00000 0.00000 -0.00000 -0.00000 1.92593 A55 2.14137 -0.00000 0.00000 0.00000 0.00000 2.14137 A56 2.21587 -0.00000 0.00000 -0.00000 -0.00000 2.21587 A57 1.92422 0.00000 0.00000 0.00000 0.00000 1.92422 A58 2.10744 -0.00000 0.00000 -0.00000 -0.00000 2.10744 A59 2.25153 -0.00000 0.00000 0.00000 0.00000 2.25153 A60 2.06725 -0.00000 0.00000 -0.00000 -0.00000 2.06725 A61 2.08313 0.00000 0.00000 0.00000 0.00000 2.08313 A62 2.13281 0.00000 0.00000 -0.00000 -0.00000 2.13281 A63 2.12401 -0.00000 0.00000 -0.00000 -0.00000 2.12401 A64 2.08449 -0.00000 0.00000 0.00000 0.00000 2.08449 A65 2.07468 0.00000 0.00000 -0.00000 -0.00000 2.07468 A66 2.00367 -0.00000 0.00000 0.00000 0.00000 2.00367 A67 2.12316 -0.00000 0.00000 -0.00000 -0.00000 2.12316 A68 2.15634 0.00000 0.00000 0.00000 0.00000 2.15634 A69 2.10856 -0.00000 0.00000 0.00000 0.00000 2.10856 A70 2.09971 -0.00000 0.00000 0.00000 0.00000 2.09971 A71 2.07490 0.00000 0.00000 -0.00000 -0.00000 2.07490 A72 2.10904 0.00000 0.00000 0.00000 0.00000 2.10904 A73 2.07365 -0.00000 0.00000 0.00000 0.00000 2.07365 A74 2.10049 0.00000 0.00000 -0.00000 -0.00000 2.10049 A75 2.09042 -0.00000 0.00000 0.00000 0.00000 2.09042 A76 2.09975 0.00000 0.00000 -0.00000 -0.00000 2.09975 A77 2.09302 0.00000 0.00000 -0.00000 -0.00000 2.09302 A78 2.08988 -0.00000 0.00000 0.00000 0.00000 2.08988 A79 2.10073 0.00000 0.00000 -0.00000 -0.00000 2.10073 A80 2.09257 -0.00000 0.00000 0.00000 0.00000 2.09257 A81 2.09378 -0.00000 0.00000 -0.00000 -0.00000 2.09378 A82 2.09418 -0.00000 0.00000 0.00000 0.00000 2.09418 A83 2.09522 0.00000 0.00000 0.00000 0.00000 2.09522 A84 3.14185 0.00000 0.00000 0.00000 0.00000 3.14185 A85 3.14202 0.00000 0.00000 -0.00000 -0.00000 3.14202 D1 0.00567 0.00000 0.00000 0.00000 0.00000 0.00567 D2 -3.13056 0.00000 0.00000 0.00000 0.00000 -3.13056 D3 -0.00498 -0.00000 0.00000 -0.00000 -0.00000 -0.00498 D4 3.13799 -0.00000 0.00000 0.00000 0.00000 3.13799 D5 -2.88983 0.00000 0.00000 -0.00000 -0.00000 -2.88983 D6 -0.81287 -0.00000 0.00000 -0.00000 -0.00000 -0.81287 D7 1.30954 -0.00000 0.00000 -0.00000 -0.00000 1.30954 D8 3.02678 -0.00000 0.00000 -0.00000 -0.00000 3.02678 D9 0.01445 -0.00000 0.00000 -0.00000 -0.00000 0.01445 D10 -1.01135 -0.00000 0.00000 0.00000 0.00000 -1.01135 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0.00000 -0.00001 -0.00001 0.00728 D103 0.00227 0.00000 0.00000 -0.00000 -0.00000 0.00227 D104 -3.13400 -0.00000 0.00000 -0.00001 -0.00001 -3.13401 D105 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 D106 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 D107 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D108 -3.14141 -0.00000 0.00000 0.00000 0.00000 -3.14141 D109 -0.00169 -0.00000 0.00000 0.00000 0.00000 -0.00169 D110 -3.14041 -0.00000 0.00000 -0.00000 -0.00000 -3.14041 D111 3.13466 -0.00000 0.00000 0.00000 0.00000 3.13466 D112 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00406 D113 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D114 -3.14099 -0.00000 0.00000 -0.00000 -0.00000 -3.14099 D115 3.13998 0.00000 0.00000 -0.00000 -0.00000 3.13998 D116 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D118 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D120 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D121 0.00059 0.00000 0.00000 -0.00000 -0.00000 0.00059 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000198 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-7.022803D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746893 -1.564135 2.599596 2 9 0 -3.557587 -0.955815 1.729734 3 9 0 -6.923198 -0.957229 -1.512978 4 8 0 -0.782841 0.323484 -1.210056 5 7 0 -2.190902 1.985914 0.815888 6 7 0 1.565311 -1.041176 0.233475 7 7 0 -1.983120 2.729346 -0.291905 8 7 0 -3.806827 3.454476 0.811459 9 7 0 8.667540 0.760215 -1.745538 10 6 0 -1.504056 -0.181387 -0.113207 11 6 0 -0.862954 -1.542767 0.272714 12 6 0 -1.381217 0.814030 1.059958 13 6 0 -2.968625 -0.393988 -0.487101 14 6 0 -0.774573 -2.470495 -0.935689 15 6 0 0.493556 -1.360725 0.886904 16 6 0 -3.929621 -0.773400 0.442842 17 6 0 -3.407218 -0.212895 -1.795949 18 6 0 2.658498 -0.932431 1.061717 19 6 0 -5.260532 -0.969395 0.133599 20 6 0 -4.733931 -0.399041 -2.159550 21 6 0 -3.286711 2.421437 1.449945 22 6 0 2.399189 -1.179556 2.382588 23 6 0 -5.637090 -0.774504 -1.183086 24 6 0 3.955957 -0.572926 0.480367 25 6 0 -2.977230 3.597038 -0.246685 26 6 0 5.120936 -0.527772 1.253870 27 6 0 4.037543 -0.266569 -0.881961 28 6 0 6.333089 -0.184570 0.687825 29 6 0 5.244990 0.077251 -1.459726 30 6 0 6.401468 0.120421 -0.675830 31 6 0 7.651557 0.473547 -1.265732 32 1 0 -1.516167 -1.984544 1.025801 33 1 0 -0.338947 1.115951 1.145649 34 1 0 -1.705544 0.376907 1.999104 35 1 0 -0.101740 -2.047469 -1.677244 36 1 0 -1.756314 -2.606968 -1.386013 37 1 0 -0.393781 -3.444132 -0.632790 38 1 0 -1.027187 1.259514 -1.300505 39 1 0 -2.679518 0.075293 -2.539577 40 1 0 -5.971722 -1.259392 0.891297 41 1 0 -5.066864 -0.257683 -3.176750 42 1 0 -3.654076 1.967716 2.355126 43 1 0 3.073911 -1.158353 3.220852 44 1 0 -3.099293 4.356413 -1.000685 45 1 0 5.085762 -0.766922 2.307109 46 1 0 3.138011 -0.301537 -1.477881 47 1 0 7.227691 -0.153346 1.292459 48 1 0 5.299081 0.312983 -2.512662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433426 0.000000 3 F 8.724213 4.673598 0.000000 4 O 4.518478 4.240069 6.279806 0.000000 5 N 4.941164 3.369972 6.039895 2.975023 0.000000 6 N 2.557699 5.337618 8.666714 3.075695 4.859178 7 N 5.852156 4.488472 6.283806 2.841099 1.350211 8 N 7.008584 4.511764 5.880299 4.799388 2.183554 9 N 9.328421 12.824820 15.686771 9.475609 11.223591 10 C 3.786564 2.865862 5.650521 1.406457 2.456048 11 C 2.829566 3.119050 6.344928 2.384935 3.809210 12 C 3.543304 2.884014 6.361675 2.398261 1.445155 13 C 4.970112 2.361542 4.124113 2.411448 2.822511 14 C 3.954060 4.140520 6.358366 2.807430 4.993355 15 C 1.743236 4.157652 7.805797 2.977077 4.290845 16 C 5.210244 1.351952 3.580576 3.719872 3.282701 17 C 6.197039 3.606242 3.605027 2.741956 3.624345 18 C 2.533447 6.251920 9.921621 4.310579 5.665143 19 C 6.521043 2.334063 2.340048 4.850428 4.315321 20 C 7.351622 4.101258 2.350004 4.127310 4.583475 21 C 5.785883 3.399631 5.780859 4.212644 1.338844 22 C 1.710285 5.996621 10.106026 5.029069 5.791691 23 C 7.462402 3.583536 1.340257 4.976951 4.846857 24 C 3.971363 7.626328 11.066939 5.110508 6.666642 25 C 6.971952 4.997151 6.157557 4.057041 2.084009 26 C 4.692257 8.702094 12.365316 6.453693 7.744251 27 C 4.963194 8.061143 11.000593 4.867434 6.837390 28 C 6.063304 9.975263 13.459929 7.382177 8.796921 29 C 6.277350 9.419408 12.212198 6.038023 8.007116 30 C 6.748360 10.301835 13.394359 7.207006 8.918190 31 C 8.171126 11.690202 14.646902 8.435917 10.173220 32 H 2.788371 2.391904 6.061086 3.296030 4.032849 33 H 3.236645 3.872081 7.397211 2.524756 2.072514 34 H 3.184758 2.297558 6.429506 3.339602 2.055353 35 H 4.386929 4.974142 6.909985 2.510693 5.181552 36 H 4.820646 3.959643 5.425352 3.092920 5.111928 37 H 3.909456 4.667216 7.042208 3.831388 5.900315 38 H 5.131388 4.526915 6.302542 0.971617 2.522104 39 H 6.390549 4.478974 4.486515 2.329508 3.892091 40 H 6.939088 2.573554 2.603296 5.817702 4.983202 41 H 8.298961 5.180626 2.589107 4.749578 5.407961 42 H 5.648209 2.991230 5.848477 4.863950 2.123785 43 H 2.442464 6.800090 11.063082 6.058326 6.586996 44 H 7.925154 5.990408 6.566543 4.655567 3.121599 45 H 4.421186 8.664672 12.603349 6.928199 7.921596 46 H 4.892588 7.453047 10.082613 3.979380 6.236275 47 H 6.760154 10.823927 14.448680 8.405866 9.670235 48 H 7.097970 9.901936 12.328702 6.219861 8.365273 6 7 8 9 10 6 N 0.000000 7 N 5.204250 0.000000 8 N 7.028856 2.251474 0.000000 9 N 7.589674 10.928269 13.015648 0.000000 10 C 3.206312 2.955301 4.401961 10.344683 0.000000 11 C 2.479839 4.452473 5.824867 10.010363 1.553481 12 C 3.578671 2.420384 3.594063 10.433179 1.543458 13 C 4.636233 3.280936 4.147230 11.760790 1.526420 14 C 2.980764 5.377117 6.881306 10.012334 2.539416 15 C 1.295276 4.924651 6.456403 8.845459 2.526165 16 C 5.505436 4.074058 4.245691 12.877478 2.557936 17 C 5.434211 3.598192 4.517508 12.114010 2.540598 18 C 1.375815 6.065106 7.817161 6.845021 4.389916 19 C 6.826951 4.960158 4.705676 14.160292 3.846164 20 C 6.769000 4.565289 4.953384 13.457886 3.829750 21 C 6.083716 2.197316 1.321118 12.484986 3.520795 22 C 2.309369 6.452678 7.902995 7.752184 4.739267 23 C 7.345226 5.140298 5.021189 14.397713 4.310267 24 C 2.448551 6.839155 8.751595 5.378747 5.506122 25 C 6.509859 1.320299 1.352119 12.078691 4.057654 26 C 3.734603 7.966546 9.785652 4.820140 6.773433 27 C 2.820664 6.750708 8.845790 4.820468 5.595316 28 C 4.865379 8.866234 10.773850 3.501932 7.877976 29 C 4.202124 7.787361 9.924683 3.501710 6.886917 30 C 5.056140 8.789494 10.841459 2.586251 7.931263 31 C 6.448597 9.943036 12.020617 1.159574 9.251081 32 H 3.318618 4.916823 5.905591 10.905131 2.132806 33 H 3.018519 2.715310 4.196018 9.465850 2.150648 34 H 3.978304 3.295412 3.911178 11.034951 2.194117 35 H 2.728101 5.317586 7.084681 9.208041 2.809797 36 H 4.013432 5.452042 6.765692 10.960105 2.750838 37 H 3.219108 6.383889 7.831062 10.050984 3.485424 38 H 3.790424 2.022742 4.123669 9.717771 1.926986 39 H 5.191811 3.546971 4.890721 11.395409 2.708296 40 H 7.568831 5.763588 5.187841 15.011318 4.704377 41 H 7.498616 5.172441 5.592283 13.846238 4.699438 42 H 6.387239 3.221638 2.148650 13.042074 3.915852 43 H 3.348734 7.281979 8.627161 7.722345 5.747016 44 H 7.239865 2.096559 2.144287 12.326629 4.891220 45 H 4.094966 8.303485 9.956672 5.620073 7.044607 46 H 2.439096 6.067847 8.220674 5.636901 4.839995 47 H 5.828571 9.780550 11.619309 3.483845 8.844212 48 H 4.828670 7.987554 10.190011 3.483534 7.230799 11 12 13 14 15 11 C 0.000000 12 C 2.538276 0.000000 13 C 2.516121 2.524394 0.000000 14 C 1.526016 3.890852 3.054009 0.000000 15 C 1.500162 2.876505 3.848267 2.482254 0.000000 16 C 3.166279 3.065148 1.390058 3.838595 4.484042 17 C 3.538531 3.649035 1.392207 3.573180 4.871472 18 C 3.660008 4.401071 5.861166 4.259254 2.213813 19 C 4.436981 4.368962 2.443194 4.849794 5.816367 20 C 4.712588 4.803901 2.431752 4.633063 6.126364 21 C 4.793265 2.523243 3.432192 5.994421 5.377005 22 C 3.901931 4.473835 6.137235 4.769722 2.429266 23 C 5.049947 5.066275 2.783863 5.155741 6.497179 24 C 4.919921 5.544818 6.994130 5.289981 3.574091 25 C 5.581894 3.464060 3.998271 6.491639 6.157174 26 C 6.148156 6.641990 8.275861 6.582201 4.716050 27 C 5.193922 5.856766 7.018443 5.293075 4.109247 28 C 7.334852 7.787567 9.377963 7.640688 5.960128 29 C 6.552311 7.127291 8.284415 6.557497 5.490954 30 C 7.512506 8.004014 9.386100 7.633868 6.288033 31 C 8.884213 9.333583 10.683967 8.931740 7.696453 32 H 1.090410 2.802034 2.632180 2.152568 2.108892 33 H 2.846996 1.088497 3.443980 4.169453 2.625630 34 H 2.715794 1.085477 2.893245 4.193736 3.015360 35 H 2.153254 4.161432 3.517025 1.086995 2.720450 36 H 2.163791 4.222168 2.678623 1.088683 3.432373 37 H 2.157602 4.687469 3.994299 1.088448 2.727163 38 H 3.217883 2.428082 2.676729 3.756311 3.736719 39 H 3.718468 3.897175 2.125198 3.561223 4.885828 40 H 5.153878 5.039867 3.415772 5.640479 6.466073 41 H 5.587763 5.716840 3.414000 5.323781 6.974829 42 H 4.944724 2.859080 3.758423 6.230466 5.516977 43 H 4.933376 5.329908 7.130596 5.814583 3.485183 44 H 6.436077 4.443705 4.779870 7.212158 7.011221 45 H 6.334661 6.773228 8.533454 6.910965 4.843341 46 H 4.540149 5.301749 6.187180 4.506291 3.702327 47 H 8.272177 8.666209 10.353241 8.623808 6.853526 48 H 7.012332 7.592170 8.541526 6.864683 6.119757 16 17 18 19 20 16 C 0.000000 17 C 2.366274 0.000000 18 C 6.619034 6.743655 0.000000 19 C 1.380350 2.780327 7.973318 0.000000 20 C 2.749455 1.388173 8.081402 2.420981 0.000000 21 C 3.410949 4.182111 6.837006 4.138415 4.803956 22 C 6.631849 7.218653 1.368581 7.985827 8.492445 23 C 2.357773 2.379777 8.595398 1.383271 1.382082 24 C 7.888216 7.715412 1.466497 9.231528 9.083697 25 C 4.525840 4.135299 7.347750 5.119609 4.765889 26 C 9.090143 9.062557 2.502853 10.451072 10.430073 27 C 8.092447 7.500848 2.474474 9.379740 8.865018 28 C 10.282508 10.052040 3.768516 11.633364 11.429456 29 C 9.408341 8.663598 3.750610 10.677085 10.014763 30 C 10.429849 9.878060 4.258802 11.740746 11.245816 31 C 11.772757 11.092738 5.685459 13.067603 12.448318 32 H 2.762513 3.831068 4.305352 3.980806 4.797321 33 H 4.117830 4.453438 3.631472 5.440120 5.703983 34 H 2.948165 4.200712 4.651658 4.234451 5.202656 35 H 4.557488 3.782318 4.045260 5.572659 4.940357 36 H 3.380821 2.936854 5.318460 4.155768 3.786754 37 H 4.559820 4.568876 4.300744 5.513342 5.517289 38 H 3.949193 2.842182 4.895813 4.994587 4.150749 39 H 3.343331 1.079621 6.517610 3.859906 2.142434 40 H 2.146503 3.859161 8.638092 1.078887 3.402940 41 H 3.828933 2.159408 8.837482 3.391526 1.079593 42 H 3.353575 4.695468 7.066282 4.017773 5.210559 43 H 7.544202 8.250285 2.210310 8.889869 9.512501 44 H 5.393348 4.648208 8.085637 5.858480 5.160364 45 H 9.206122 9.448425 2.733132 10.574069 10.794107 46 H 7.339159 6.553552 2.660360 8.577786 7.902002 47 H 11.206781 11.074434 4.640878 12.568397 12.452194 48 H 9.751112 8.751563 4.615184 10.961414 10.064442 21 22 23 24 25 21 C 0.000000 22 C 6.794588 0.000000 23 C 4.761426 8.801130 0.000000 24 C 7.896995 2.531792 9.738289 0.000000 25 C 2.087192 7.657337 5.202123 8.123195 0.000000 26 C 8.912060 3.017737 11.033348 1.399114 9.211190 27 C 8.142964 3.764974 9.692637 1.398731 8.033559 28 C 9.995632 4.397476 12.129861 2.417564 10.092369 29 C 9.314039 4.943838 10.918869 2.418326 9.025811 30 C 10.182063 5.202124 12.082429 2.792498 10.011544 31 C 11.437433 6.605329 13.347382 4.219174 11.125006 32 H 4.767326 4.221242 4.829637 5.677526 5.908298 33 H 3.238240 3.781105 6.088280 4.662737 3.880067 34 H 2.642303 4.406639 5.187402 5.938127 4.126742 35 H 6.316207 4.846664 5.701293 4.826435 6.494259 36 H 5.972406 5.788615 4.296456 6.344348 6.424827 37 H 6.863798 4.692706 5.909487 5.329463 7.510084 38 H 3.744394 5.590553 5.040062 5.600095 3.221370 39 H 4.667907 7.183009 3.362953 7.319139 4.212918 40 H 4.590194 8.503086 2.156423 9.959865 5.817809 41 H 5.634974 9.354038 2.137044 9.740903 5.273588 42 H 1.077114 6.822615 4.896025 8.239065 3.143602 43 H 7.510560 1.076283 9.768498 2.937854 8.441200 44 H 3.128074 8.504516 5.727128 8.733181 1.077063 45 H 8.999926 2.719125 11.276573 2.156636 9.517240 46 H 7.567285 4.027405 8.792781 2.139492 7.356011 47 H 10.826216 5.055287 13.115516 3.397025 10.980654 48 H 9.688325 5.882221 11.070241 3.398094 9.187872 26 27 28 29 30 26 C 0.000000 27 C 2.409095 0.000000 28 C 1.381126 2.782172 0.000000 29 C 2.782993 1.382010 2.421670 0.000000 30 C 2.404923 2.404244 1.399017 1.397783 0.000000 31 C 3.708784 3.708928 2.447011 2.446681 1.426677 32 H 6.798922 6.118389 8.060084 7.492802 8.367518 33 H 5.702970 5.017593 6.813004 6.248779 7.052805 34 H 6.926374 6.457372 8.164211 7.769378 8.540767 35 H 6.178775 4.575778 7.104292 5.757541 6.927791 36 H 7.654320 6.268997 8.695243 7.498581 8.630899 37 H 6.517419 5.458538 7.590754 6.699232 7.673546 38 H 6.893377 5.306185 7.759671 6.384615 7.541397 39 H 8.694885 6.927011 9.576573 7.997744 9.270378 40 H 11.122670 10.213497 12.353340 11.538135 12.548131 41 H 11.112813 9.389162 12.037409 10.459191 11.743943 42 H 9.189182 8.638968 10.351603 9.865107 10.663637 43 H 2.908085 4.307776 4.241075 5.305479 5.281290 44 H 9.823973 8.504145 10.603840 9.388770 10.407383 45 H 1.080621 3.394007 2.125333 3.863551 3.378814 46 H 3.383140 1.079584 3.861669 2.140835 3.386958 47 H 2.140117 3.862378 1.080218 3.399824 2.152151 48 H 3.863337 2.141622 3.399978 1.080356 2.150882 31 32 33 34 35 31 C 0.000000 32 H 9.764246 0.000000 33 H 8.371117 3.318626 0.000000 34 H 9.910794 2.561179 1.772614 0.000000 35 H 8.163240 3.051395 4.246436 4.686718 0.000000 36 H 9.900105 2.502385 4.719997 4.512772 1.770725 37 H 8.970858 2.478118 4.894917 4.821611 1.768287 38 H 8.714330 4.021780 2.545183 3.482324 3.454638 39 H 10.416929 4.278812 4.487999 4.651798 3.448866 40 H 13.901424 4.516183 6.118423 4.701594 6.455629 41 H 12.881961 5.766362 6.551580 6.204082 5.486739 42 H 11.964969 4.685949 3.630208 2.540511 6.708264 43 H 6.614180 5.154576 4.596360 5.166515 5.904797 44 H 11.433620 6.842563 4.767269 5.174721 7.103011 45 H 4.570259 6.834458 5.858470 6.893842 6.665212 46 H 4.584524 5.546377 4.580548 6.000811 3.685649 47 H 2.667771 8.937530 7.673766 8.976815 8.131876 48 H 2.667351 8.015419 6.768705 8.332160 5.953026 36 37 38 39 40 36 H 0.000000 37 H 1.767678 0.000000 38 H 3.935559 4.792842 0.000000 39 H 3.062276 4.609423 2.380731 0.000000 40 H 4.977124 6.181371 5.966348 4.938713 0.000000 41 H 4.436847 6.201846 4.705441 2.493247 4.286163 42 H 6.206879 6.988938 4.556943 5.337522 4.234206 43 H 6.830283 5.665706 6.565649 8.234462 9.341333 44 H 7.102165 8.264602 3.738221 4.568631 6.585417 45 H 7.989927 6.770218 7.381698 9.192349 11.158629 46 H 5.410902 4.802461 4.451653 5.925609 9.461380 47 H 9.690553 8.521895 8.767134 10.624951 13.251746 48 H 7.718422 7.075204 6.510523 7.982184 11.878144 41 42 43 44 45 41 H 0.000000 42 H 6.127807 0.000000 43 H 10.392917 7.469109 0.000000 44 H 5.467767 4.156336 9.292064 0.000000 45 H 11.550231 9.157801 2.244034 10.207115 0.000000 46 H 8.379024 8.122431 4.776644 7.799242 4.282110 47 H 13.082079 11.137370 4.688564 11.499697 2.448234 48 H 10.402859 10.324365 6.323717 9.442885 4.943875 46 47 48 46 H 0.000000 47 H 4.941885 0.000000 48 H 2.473587 4.291381 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900900 0.0620266 0.0603177 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3735649348 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3337490497 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125083.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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1359. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 1295 811. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1359. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3159 614. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55927188 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 0.000000655 -0.000003059 -0.000001982 2 9 0.000000400 -0.000003342 -0.000000770 3 9 0.000000025 0.000000013 -0.000000565 4 8 -0.000000312 0.000001461 0.000000655 5 7 -0.000000381 -0.000001622 0.000002638 6 7 0.000000219 0.000000218 -0.000001464 7 7 -0.000001186 -0.000000321 0.000004332 8 7 -0.000001289 -0.000001852 0.000005018 9 7 -0.000000417 0.000004741 0.000000391 10 6 -0.000000088 -0.000000262 0.000000146 11 6 0.000000494 -0.000000684 -0.000001863 12 6 -0.000000190 -0.000001773 0.000001385 13 6 0.000000051 -0.000000233 -0.000000163 14 6 0.000000582 0.000001076 -0.000003041 15 6 0.000000386 -0.000001204 -0.000001757 16 6 0.000000401 -0.000001632 -0.000000740 17 6 -0.000000073 0.000001397 0.000000282 18 6 0.000000490 -0.000000583 -0.000001280 19 6 0.000000139 -0.000001715 -0.000000712 20 6 -0.000000038 0.000001533 -0.000000010 21 6 -0.000000289 -0.000003203 0.000003710 22 6 0.000000490 -0.000002637 -0.000001716 23 6 0.000000167 -0.000000055 -0.000000285 24 6 0.000000095 0.000000509 -0.000001025 25 6 -0.000000656 -0.000000613 0.000004956 26 6 0.000000203 -0.000000232 -0.000001051 27 6 -0.000000063 0.000002311 -0.000000424 28 6 0.000000115 0.000000871 -0.000000702 29 6 -0.000000209 0.000003472 -0.000000306 30 6 -0.000000161 0.000002654 -0.000000132 31 6 -0.000000154 0.000004015 -0.000000012 32 1 0.000000654 -0.000001798 -0.000002376 33 1 -0.000000289 -0.000001656 0.000001636 34 1 0.000000082 -0.000003147 0.000000797 35 1 0.000000408 0.000002186 -0.000002604 36 1 0.000000608 0.000001331 -0.000003188 37 1 0.000000914 0.000000705 -0.000004428 38 1 -0.000000453 0.000001398 0.000001869 39 1 -0.000000305 0.000002599 0.000000464 40 1 0.000000418 -0.000002905 -0.000001003 41 1 -0.000000242 0.000002766 0.000000239 42 1 -0.000000448 -0.000004227 0.000003144 43 1 0.000000582 -0.000003447 -0.000001690 44 1 -0.000001437 0.000000504 0.000006209 45 1 0.000000404 -0.000001656 -0.000001349 46 1 -0.000000098 0.000002896 -0.000000573 47 1 0.000000134 0.000000307 -0.000000735 48 1 -0.000000341 0.000004894 0.000000077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006209 RMS 0.000001824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000412 RMS 0.000000073 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= -8.19D-12 DEPred=-7.02D-12 R= 1.17D+00 Trust test= 1.17D+00 RLast= 9.65D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00126 0.00306 0.00344 0.00387 0.00638 Eigenvalues --- 0.00868 0.00988 0.01310 0.01502 0.01607 Eigenvalues --- 0.01813 0.01876 0.01977 0.02123 0.02134 Eigenvalues --- 0.02181 0.02187 0.02202 0.02233 0.02238 Eigenvalues --- 0.02245 0.02252 0.02256 0.02287 0.02299 Eigenvalues --- 0.02308 0.02317 0.02321 0.02335 0.02515 Eigenvalues --- 0.02547 0.02669 0.03242 0.03330 0.04063 Eigenvalues --- 0.04783 0.04960 0.05239 0.05476 0.05671 Eigenvalues --- 0.05744 0.05760 0.06049 0.06625 0.06822 Eigenvalues --- 0.07599 0.08355 0.08612 0.09401 0.12496 Eigenvalues --- 0.14582 0.15323 0.15499 0.15991 0.15997 Eigenvalues --- 0.16000 0.16004 0.16007 0.16016 0.16023 Eigenvalues --- 0.16027 0.16081 0.16112 0.16591 0.17423 Eigenvalues --- 0.18146 0.20153 0.20689 0.21856 0.22190 Eigenvalues --- 0.22417 0.22814 0.23138 0.23990 0.24125 Eigenvalues --- 0.24287 0.24739 0.24809 0.24974 0.25059 Eigenvalues --- 0.25245 0.25898 0.26757 0.27123 0.28000 Eigenvalues --- 0.28690 0.29508 0.30093 0.30839 0.32394 Eigenvalues --- 0.33315 0.33824 0.34246 0.34812 0.34972 Eigenvalues --- 0.35037 0.35059 0.35367 0.35551 0.35886 Eigenvalues --- 0.35940 0.35949 0.36000 0.36028 0.36068 Eigenvalues --- 0.36153 0.36387 0.36525 0.36555 0.37070 Eigenvalues --- 0.37583 0.41806 0.42511 0.42752 0.43109 Eigenvalues --- 0.43554 0.44859 0.45487 0.46501 0.47046 Eigenvalues --- 0.47292 0.47533 0.48047 0.48336 0.48462 Eigenvalues --- 0.48700 0.49898 0.50500 0.51439 0.52873 Eigenvalues --- 0.53526 0.53930 0.56300 0.57038 0.62000 Eigenvalues --- 0.65259 0.66775 1.28772 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-9.06281621D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.24820 0.75180 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002245 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29424 -0.00000 0.00000 0.00000 0.00000 3.29424 R2 3.23197 -0.00000 0.00000 -0.00000 0.00000 3.23197 R3 2.55482 0.00000 0.00000 -0.00000 0.00000 2.55482 R4 2.53272 0.00000 0.00000 0.00000 0.00000 2.53272 R5 2.65782 0.00000 0.00000 -0.00000 0.00000 2.65782 R6 1.83609 -0.00000 -0.00000 -0.00000 -0.00000 1.83609 R7 2.55153 -0.00000 0.00000 -0.00000 -0.00000 2.55153 R8 2.73095 -0.00000 0.00000 -0.00000 0.00000 2.73095 R9 2.53005 -0.00000 -0.00000 -0.00000 -0.00000 2.53005 R10 2.44772 0.00000 -0.00000 0.00000 -0.00000 2.44772 R11 2.59991 0.00000 -0.00000 0.00000 -0.00000 2.59991 R12 2.49500 -0.00000 -0.00000 0.00000 -0.00000 2.49500 R13 2.49655 0.00000 0.00000 0.00000 0.00000 2.49655 R14 2.55513 0.00000 0.00000 0.00000 0.00000 2.55513 R15 2.19128 -0.00000 0.00000 -0.00000 -0.00000 2.19128 R16 2.93565 -0.00000 -0.00000 0.00000 -0.00000 2.93565 R17 2.91671 -0.00000 -0.00000 -0.00000 -0.00000 2.91671 R18 2.88452 -0.00000 -0.00000 -0.00000 -0.00000 2.88452 R19 2.88375 -0.00000 -0.00000 0.00000 -0.00000 2.88375 R20 2.83490 -0.00000 -0.00000 -0.00000 -0.00000 2.83490 R21 2.06058 -0.00000 0.00000 -0.00000 0.00000 2.06058 R22 2.05696 -0.00000 -0.00000 -0.00000 -0.00000 2.05696 R23 2.05125 -0.00000 0.00000 0.00000 0.00000 2.05125 R24 2.62683 -0.00000 -0.00000 -0.00000 -0.00000 2.62683 R25 2.63089 -0.00000 0.00000 -0.00000 0.00000 2.63089 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05731 -0.00000 0.00000 -0.00000 -0.00000 2.05731 R28 2.05687 0.00000 0.00000 -0.00000 0.00000 2.05687 R29 2.60848 0.00000 0.00000 -0.00000 0.00000 2.60848 R30 2.62327 -0.00000 -0.00000 -0.00000 -0.00000 2.62327 R31 2.04019 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000148 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.837942D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746895 -1.564131 2.599604 2 9 0 -3.557590 -0.955806 1.729737 3 9 0 -6.923194 -0.957234 -1.512982 4 8 0 -0.782839 0.323478 -1.210054 5 7 0 -2.190901 1.985917 0.815881 6 7 0 1.565310 -1.041175 0.233482 7 7 0 -1.983115 2.729345 -0.291914 8 7 0 -3.806826 3.454479 0.811442 9 7 0 8.667532 0.760224 -1.745544 10 6 0 -1.504055 -0.181389 -0.113204 11 6 0 -0.862954 -1.542768 0.272723 12 6 0 -1.381217 0.814033 1.059957 13 6 0 -2.968623 -0.393990 -0.487100 14 6 0 -0.774574 -2.470501 -0.935676 15 6 0 0.493555 -1.360723 0.886912 16 6 0 -3.929622 -0.773397 0.442843 17 6 0 -3.407213 -0.212903 -1.795949 18 6 0 2.658498 -0.932431 1.061722 19 6 0 -5.260531 -0.969393 0.133599 20 6 0 -4.733926 -0.399050 -2.159552 21 6 0 -3.286712 2.421442 1.449932 22 6 0 2.399191 -1.179556 2.382593 23 6 0 -5.637088 -0.774508 -1.183088 24 6 0 3.955956 -0.572925 0.480370 25 6 0 -2.977225 3.597038 -0.246701 26 6 0 5.120944 -0.527812 1.253861 27 6 0 4.037531 -0.266527 -0.881950 28 6 0 6.333095 -0.184608 0.687814 29 6 0 5.244976 0.077296 -1.459717 30 6 0 6.401463 0.120426 -0.675832 31 6 0 7.651550 0.473556 -1.265737 32 1 0 -1.516167 -1.984540 1.025812 33 1 0 -0.338947 1.115954 1.145648 34 1 0 -1.705546 0.376915 1.999105 35 1 0 -0.101742 -2.047478 -1.677233 36 1 0 -1.756315 -2.606976 -1.385999 37 1 0 -0.393781 -3.444136 -0.632772 38 1 0 -1.027183 1.259508 -1.300507 39 1 0 -2.679512 0.075281 -2.539578 40 1 0 -5.971723 -1.259387 0.891297 41 1 0 -5.066857 -0.257697 -3.176753 42 1 0 -3.654080 1.967723 2.355114 43 1 0 3.073914 -1.158351 3.220856 44 1 0 -3.099285 4.356411 -1.000703 45 1 0 5.085778 -0.766998 2.307092 46 1 0 3.137991 -0.301465 -1.477861 47 1 0 7.227704 -0.153415 1.292439 48 1 0 5.299058 0.313061 -2.512646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433432 0.000000 3 F 8.724217 4.673598 0.000000 4 O 4.518478 4.240069 6.279805 0.000000 5 N 4.941169 3.369971 6.039896 2.975022 0.000000 6 N 2.557699 5.337618 8.666711 3.075691 4.859176 7 N 5.852159 4.488472 6.283808 2.841099 1.350211 8 N 7.008591 4.511763 5.880298 4.799387 2.183554 9 N 9.328420 12.824817 15.686761 9.475600 11.223581 10 C 3.786566 2.865861 5.650521 1.406457 2.456048 11 C 2.829567 3.119051 6.344927 2.384936 3.809210 12 C 3.543309 2.884014 6.361675 2.398260 1.445155 13 C 4.970115 2.361542 4.124113 2.411447 2.822511 14 C 3.954058 4.140519 6.358364 2.807431 4.993354 15 C 1.743236 4.157654 7.805797 2.977076 4.290845 16 C 5.210248 1.351952 3.580576 3.719872 3.282700 17 C 6.197041 3.606241 3.605027 2.741955 3.624346 18 C 2.533447 6.251923 9.921620 4.310576 5.665144 19 C 6.521048 2.334063 2.340048 4.850428 4.315321 20 C 7.351624 4.101257 2.350004 4.127309 4.583475 21 C 5.785890 3.399629 5.780858 4.212643 1.338844 22 C 1.710285 5.996626 10.106028 5.029069 5.791696 23 C 7.462406 3.583536 1.340257 4.976950 4.846857 24 C 3.971362 7.626329 11.066936 5.110504 6.666640 25 C 6.971957 4.997151 6.157559 4.057040 2.084010 26 C 4.692258 8.702102 12.365318 6.453698 7.744271 27 C 4.963193 8.061134 11.000581 4.867414 6.837360 28 C 6.063305 9.975270 13.459928 7.382179 8.796936 29 C 6.277349 9.419400 12.212185 6.038004 8.007087 30 C 6.748359 10.301833 13.394352 7.206997 8.918182 31 C 8.171126 11.690199 14.646893 8.435908 10.173211 32 H 2.788372 2.391905 6.061087 3.296030 4.032848 33 H 3.236649 3.872081 7.397211 2.524756 2.072514 34 H 3.184764 2.297558 6.429507 3.339602 2.055353 35 H 4.386929 4.974141 6.909980 2.510693 5.181552 36 H 4.820645 3.959641 5.425350 3.092923 5.111928 37 H 3.909453 4.667217 7.042208 3.831388 5.900315 38 H 5.131389 4.526914 6.302543 0.971617 2.522103 39 H 6.390550 4.478974 4.486515 2.329508 3.892091 40 H 6.939093 2.573554 2.603296 5.817702 4.983201 41 H 8.298963 5.180626 2.589107 4.749577 5.407962 42 H 5.648217 2.991226 5.848474 4.863948 2.123785 43 H 2.442464 6.800096 11.063085 6.058326 6.587002 44 H 7.925158 5.990409 6.566546 4.655566 3.121599 45 H 4.421187 8.664687 12.603356 6.928212 7.921636 46 H 4.892585 7.453030 10.082595 3.979345 6.236222 47 H 6.760155 10.823938 14.448683 8.405873 9.670262 48 H 7.097968 9.901922 12.328684 6.219833 8.365228 6 7 8 9 10 6 N 0.000000 7 N 5.204246 0.000000 8 N 7.028853 2.251474 0.000000 9 N 7.589673 10.928255 13.015636 0.000000 10 C 3.206310 2.955301 4.401961 10.344677 0.000000 11 C 2.479839 4.452474 5.824867 10.010361 1.553481 12 C 3.578670 2.420384 3.594063 10.433172 1.543458 13 C 4.636231 3.280937 4.147229 11.760782 1.526420 14 C 2.980765 5.377117 6.881305 10.012334 2.539416 15 C 1.295276 4.924651 6.456404 8.845458 2.526165 16 C 5.505435 4.074059 4.245689 12.877473 2.557936 17 C 5.434207 3.598194 4.517507 12.113999 2.540597 18 C 1.375815 6.065106 7.817162 6.845021 4.389916 19 C 6.826949 4.960159 4.705675 14.160286 3.846164 20 C 6.768996 4.565291 4.953383 13.457874 3.829750 21 C 6.083714 2.197316 1.321118 12.484977 3.520794 22 C 2.309370 6.452682 7.903002 7.752184 4.739269 23 C 7.345224 5.140300 5.021189 14.397704 4.310267 24 C 2.448551 6.839151 8.751593 5.378747 5.506119 25 C 6.509855 1.320299 1.352119 12.078675 4.057654 26 C 3.734602 7.966564 9.785676 4.820140 6.773440 27 C 2.820664 6.750672 8.845756 4.820468 5.595301 28 C 4.865378 8.866247 10.773868 3.501932 7.877979 29 C 4.202124 7.787325 9.924648 3.501710 6.886903 30 C 5.056139 8.789482 10.841450 2.586251 7.931258 31 C 6.448596 9.943022 12.020605 1.159574 9.251075 32 H 3.318618 4.916824 5.905591 10.905130 2.132806 33 H 3.018518 2.715309 4.196019 9.465844 2.150647 34 H 3.978304 3.295412 3.911179 11.034947 2.194117 35 H 2.728101 5.317585 7.084679 9.208040 2.809797 36 H 4.013433 5.452044 6.765691 10.960104 2.750839 37 H 3.219109 6.383889 7.831061 10.050985 3.485424 38 H 3.790419 2.022742 4.123668 9.717759 1.926987 39 H 5.191806 3.546973 4.890721 11.395396 2.708296 40 H 7.568831 5.763589 5.187840 15.011314 4.704377 41 H 7.498611 5.172444 5.592283 13.846225 4.699438 42 H 6.387239 3.221637 2.148650 13.042069 3.915850 43 H 3.348734 7.281983 8.627169 7.722345 5.747017 44 H 7.239861 2.096559 2.144287 12.326610 4.891220 45 H 4.094964 8.303524 9.956719 5.620073 7.044620 46 H 2.439096 6.067785 8.220615 5.636901 4.839969 47 H 5.828569 9.780577 11.619342 3.483845 8.844220 48 H 4.828670 7.987499 10.189956 3.483535 7.230778 11 12 13 14 15 11 C 0.000000 12 C 2.538276 0.000000 13 C 2.516120 2.524394 0.000000 14 C 1.526016 3.890852 3.054008 0.000000 15 C 1.500162 2.876505 3.848267 2.482253 0.000000 16 C 3.166279 3.065147 1.390058 3.838594 4.484043 17 C 3.538530 3.649035 1.392207 3.573179 4.871471 18 C 3.660007 4.401072 5.861165 4.259253 2.213813 19 C 4.436981 4.368962 2.443194 4.849792 5.816368 20 C 4.712587 4.803901 2.431752 4.633060 6.126363 21 C 4.793264 2.523243 3.432191 5.994419 5.377005 22 C 3.901931 4.473840 6.137237 4.769720 2.429266 23 C 5.049947 5.066276 2.783863 5.155739 6.497179 24 C 4.919920 5.544817 6.994127 5.289980 3.574090 25 C 5.581894 3.464060 3.998271 6.491639 6.157174 26 C 6.148154 6.642006 8.275866 6.582191 4.716049 27 C 5.193921 5.856744 7.018430 5.293085 4.109246 28 C 7.334850 7.787579 9.377965 7.640680 5.960127 29 C 6.552310 7.127270 8.284402 6.557505 5.490953 30 C 7.512505 8.004009 9.386094 7.633867 6.288032 31 C 8.884211 9.333577 10.683960 8.931740 7.696452 32 H 1.090410 2.802033 2.632181 2.152568 2.108892 33 H 2.846996 1.088497 3.443979 4.169453 2.625631 34 H 2.715794 1.085477 2.893246 4.193736 3.015362 35 H 2.153254 4.161432 3.517023 1.086995 2.720450 36 H 2.163791 4.222168 2.678622 1.088683 3.432373 37 H 2.157602 4.687469 3.994299 1.088448 2.727163 38 H 3.217883 2.428081 2.676729 3.756312 3.736717 39 H 3.718467 3.897176 2.125198 3.561221 4.885826 40 H 5.153878 5.039867 3.415772 5.640477 6.466074 41 H 5.587762 5.716840 3.414000 5.323779 6.974828 42 H 4.944723 2.859080 3.758420 6.230464 5.516979 43 H 4.933376 5.329913 7.130599 5.814581 3.485183 44 H 6.436078 4.443705 4.779871 7.212158 7.011221 45 H 6.334658 6.773259 8.533465 6.910947 4.843339 46 H 4.540148 5.301708 6.187157 4.506312 3.702326 47 H 8.272175 8.666230 10.353247 8.623795 6.853525 48 H 7.012331 7.592138 8.541506 6.864697 6.119756 16 17 18 19 20 16 C 0.000000 17 C 2.366274 0.000000 18 C 6.619035 6.743653 0.000000 19 C 1.380350 2.780327 7.973318 0.000000 20 C 2.749455 1.388173 8.081400 2.420981 0.000000 21 C 3.410947 4.182110 6.837009 4.138413 4.803955 22 C 6.631852 7.218654 1.368580 7.985831 8.492446 23 C 2.357773 2.379777 8.595397 1.383271 1.382083 24 C 7.888215 7.715407 1.466497 9.231527 9.083693 25 C 4.525840 4.135301 7.347750 5.119610 4.765891 26 C 9.090149 9.062559 2.502853 10.451077 10.430073 27 C 8.092436 7.500833 2.474474 9.379730 8.865004 28 C 10.282511 10.052039 3.768516 11.633367 11.429455 29 C 9.408329 8.663582 3.750610 10.677074 10.014747 30 C 10.429845 9.878051 4.258801 11.740741 11.245806 31 C 11.772752 11.092727 5.685458 13.067597 12.448308 32 H 2.762514 3.831069 4.305352 3.980808 4.797322 33 H 4.117830 4.453438 3.631474 5.440120 5.703983 34 H 2.948166 4.200713 4.651661 4.234452 5.202657 35 H 4.557485 3.782314 4.045259 5.572656 4.940352 36 H 3.380819 2.936854 5.318459 4.155766 3.786752 37 H 4.559821 4.568875 4.300742 5.513342 5.517288 38 H 3.949193 2.842183 4.895811 4.994587 4.150749 39 H 3.343331 1.079621 6.517606 3.859906 2.142434 40 H 2.146503 3.859162 8.638093 1.078886 3.402940 41 H 3.828933 2.159408 8.837479 3.391526 1.079593 42 H 3.353571 4.695465 7.066286 4.017769 5.210556 43 H 7.544207 8.250286 2.210310 8.889873 9.512502 44 H 5.393349 4.648211 8.085636 5.858482 5.160367 45 H 9.206134 9.448432 2.733131 10.574080 10.794114 46 H 7.339140 6.553528 2.660359 8.577769 7.901981 47 H 11.206789 11.074437 4.640878 12.568403 12.452196 48 H 9.751095 8.751540 4.615183 10.961398 10.064420 21 22 23 24 25 21 C 0.000000 22 C 6.794596 0.000000 23 C 4.761424 8.801132 0.000000 24 C 7.896995 2.531792 9.738286 0.000000 25 C 2.087192 7.657341 5.202125 8.123190 0.000000 26 C 8.912083 3.017738 11.033351 1.399114 9.211211 27 C 8.142935 3.764973 9.692625 1.398731 8.033522 28 C 9.995649 4.397477 12.129861 2.417563 10.092384 29 C 9.314010 4.943837 10.918855 2.418325 9.025773 30 C 10.182056 5.202124 12.082422 2.792497 10.011532 31 C 11.437425 6.605329 13.347374 4.219174 11.124991 32 H 4.767325 4.221242 4.829638 5.677526 5.908299 33 H 3.238241 3.781111 6.088280 4.662736 3.880067 34 H 2.642304 4.406646 5.187403 5.938128 4.126742 35 H 6.316205 4.846663 5.701288 4.826434 6.494258 36 H 5.972404 5.788613 4.296453 6.344347 6.424828 37 H 6.863797 4.692702 5.909486 5.329461 7.510084 38 H 3.744392 5.590554 5.040063 5.600090 3.221369 39 H 4.667907 7.183008 3.362953 7.319132 4.212920 40 H 4.590192 8.503090 2.156423 9.959865 5.817810 41 H 5.634973 9.354038 2.137044 9.740897 5.273590 42 H 1.077114 6.822625 4.896021 8.239066 3.143603 43 H 7.510569 1.076283 9.768501 2.937854 8.441205 44 H 3.128074 8.504520 5.727131 8.733176 1.077064 45 H 8.999970 2.719128 11.276581 2.156636 9.517284 46 H 7.567232 4.027403 8.792763 2.139492 7.355947 47 H 10.826248 5.055289 13.115520 3.397025 10.980684 48 H 9.688279 5.882220 11.070222 3.398094 9.187811 26 27 28 29 30 26 C 0.000000 27 C 2.409096 0.000000 28 C 1.381126 2.782172 0.000000 29 C 2.782993 1.382010 2.421670 0.000000 30 C 2.404923 2.404244 1.399017 1.397783 0.000000 31 C 3.708784 3.708928 2.447011 2.446681 1.426677 32 H 6.798920 6.118390 8.060082 7.492802 8.367517 33 H 5.702990 5.017566 6.813019 6.248755 7.052801 34 H 6.926390 6.457354 8.164223 7.769362 8.540765 35 H 6.178765 4.575789 7.104284 5.757549 6.927790 36 H 7.654311 6.269005 8.695236 7.498588 8.630898 37 H 6.517402 5.458555 7.590741 6.699247 7.673546 38 H 6.893386 5.306157 7.759676 6.384587 7.541386 39 H 8.694885 6.926993 9.576570 7.997726 9.270367 40 H 11.122676 10.213488 12.353344 11.538125 12.548128 41 H 11.112812 9.389147 12.037405 10.459174 11.743932 42 H 9.189206 8.638943 10.351622 9.865083 10.663634 43 H 2.908088 4.307774 4.241078 5.305478 5.281290 44 H 9.823994 8.504105 10.603855 9.388728 10.407368 45 H 1.080621 3.394007 2.125333 3.863552 3.378814 46 H 3.383140 1.079584 3.861669 2.140835 3.386959 47 H 2.140117 3.862378 1.080218 3.399824 2.152151 48 H 3.863337 2.141622 3.399978 1.080356 2.150882 31 32 33 34 35 31 C 0.000000 32 H 9.764245 0.000000 33 H 8.371111 3.318625 0.000000 34 H 9.910791 2.561178 1.772614 0.000000 35 H 8.163239 3.051395 4.246437 4.686718 0.000000 36 H 9.900104 2.502384 4.719998 4.512772 1.770725 37 H 8.970859 2.478119 4.894917 4.821611 1.768287 38 H 8.714318 4.021780 2.545182 3.482324 3.454638 39 H 10.416917 4.278812 4.487999 4.651799 3.448862 40 H 13.901419 4.516184 6.118423 4.701594 6.455627 41 H 12.881948 5.766362 6.551580 6.204083 5.486734 42 H 11.964964 4.685947 3.630210 2.540512 6.708261 43 H 6.614181 5.154576 4.596365 5.166522 5.904796 44 H 11.433602 6.842564 4.767268 5.174722 7.103010 45 H 4.570259 6.834455 5.858508 6.893873 6.665196 46 H 4.584525 5.546378 4.580500 6.000779 3.685672 47 H 2.667771 8.937528 7.673791 8.976836 8.131863 48 H 2.667351 8.015420 6.768668 8.332134 5.953041 36 37 38 39 40 36 H 0.000000 37 H 1.767678 0.000000 38 H 3.935561 4.792843 0.000000 39 H 3.062277 4.609422 2.380732 0.000000 40 H 4.977121 6.181371 5.966348 4.938713 0.000000 41 H 4.436846 6.201844 4.705442 2.493247 4.286163 42 H 6.206876 6.988937 4.556942 5.337520 4.234202 43 H 6.830281 5.665702 6.565650 8.234462 9.341338 44 H 7.102167 8.264603 3.738221 4.568634 6.585419 45 H 7.989911 6.770188 7.381720 9.192355 11.158641 46 H 5.410920 4.802497 4.451603 5.925583 9.461365 47 H 9.690541 8.521874 8.767148 10.624952 13.251754 48 H 7.718435 7.075231 6.510482 7.982159 11.878128 41 42 43 44 45 41 H 0.000000 42 H 6.127804 0.000000 43 H 10.392917 7.469120 0.000000 44 H 5.467771 4.156336 9.292069 0.000000 45 H 11.550236 9.157846 2.244041 10.207159 0.000000 46 H 8.379003 8.122386 4.776641 7.799173 4.282110 47 H 13.082079 11.137403 4.688567 11.499728 2.448235 48 H 10.402836 10.324325 6.323715 9.442818 4.943875 46 47 48 46 H 0.000000 47 H 4.941885 0.000000 48 H 2.473587 4.291381 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900896 0.0620267 0.0603177 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3738278806 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3340119918 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125083.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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1482. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3569 770. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2369. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2846 1258. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55927188 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 0.000000637 -0.000003257 -0.000002009 2 9 0.000000393 -0.000003325 -0.000000852 3 9 0.000000110 0.000000024 -0.000000526 4 8 -0.000000223 0.000001375 0.000000630 5 7 -0.000000603 -0.000001736 0.000003062 6 7 0.000000279 0.000000136 -0.000001370 7 7 -0.000000780 -0.000000186 0.000003895 8 7 -0.000000909 -0.000002241 0.000005109 9 7 -0.000000434 0.000004792 0.000000386 10 6 0.000000023 -0.000000296 0.000000011 11 6 0.000000434 -0.000000619 -0.000001843 12 6 -0.000000156 -0.000001826 0.000001340 13 6 0.000000031 -0.000000210 -0.000000117 14 6 0.000000599 0.000001018 -0.000003092 15 6 0.000000481 -0.000001040 -0.000001745 16 6 0.000000241 -0.000001729 -0.000000507 17 6 -0.000000124 0.000001412 0.000000145 18 6 0.000000315 -0.000000662 -0.000001392 19 6 0.000000274 -0.000001692 -0.000000685 20 6 -0.000000107 0.000001516 0.000000014 21 6 -0.000000591 -0.000002852 0.000003624 22 6 0.000000526 -0.000002491 -0.000001642 23 6 0.000000078 -0.000000049 -0.000000398 24 6 0.000000200 0.000000492 -0.000000989 25 6 -0.000001137 -0.000000479 0.000005184 26 6 0.000000202 -0.000000205 -0.000001026 27 6 -0.000000029 0.000002314 -0.000000568 28 6 0.000000074 0.000000887 -0.000000617 29 6 -0.000000229 0.000003425 -0.000000258 30 6 -0.000000176 0.000002718 -0.000000283 31 6 -0.000000156 0.000003907 0.000000024 32 1 0.000000629 -0.000001806 -0.000002373 33 1 -0.000000236 -0.000001627 0.000001646 34 1 0.000000043 -0.000003157 0.000000783 35 1 0.000000407 0.000002198 -0.000002583 36 1 0.000000594 0.000001336 -0.000003184 37 1 0.000000902 0.000000726 -0.000004420 38 1 -0.000000506 0.000001433 0.000001901 39 1 -0.000000273 0.000002611 0.000000469 40 1 0.000000411 -0.000002906 -0.000001014 41 1 -0.000000238 0.000002773 0.000000241 42 1 -0.000000367 -0.000004177 0.000003044 43 1 0.000000596 -0.000003413 -0.000001680 44 1 -0.000001361 0.000000437 0.000006206 45 1 0.000000401 -0.000001606 -0.000001350 46 1 -0.000000065 0.000002851 -0.000000549 47 1 0.000000149 0.000000359 -0.000000714 48 1 -0.000000330 0.000004849 0.000000070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006206 RMS 0.000001820 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 0.000000020 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= 9.09D-13 DEPred=-2.84D-11 R=-3.20D-02 Trust test=-3.20D-02 RLast= 7.26D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00126 0.00306 0.00344 0.00387 0.00638 Eigenvalues --- 0.00868 0.00988 0.01310 0.01502 0.01607 Eigenvalues --- 0.01813 0.01876 0.01977 0.02123 0.02134 Eigenvalues --- 0.02181 0.02187 0.02202 0.02233 0.02238 Eigenvalues --- 0.02245 0.02252 0.02256 0.02287 0.02299 Eigenvalues --- 0.02308 0.02317 0.02321 0.02335 0.02515 Eigenvalues --- 0.02547 0.02669 0.03242 0.03330 0.04063 Eigenvalues --- 0.04783 0.04960 0.05239 0.05476 0.05671 Eigenvalues --- 0.05744 0.05760 0.06049 0.06625 0.06822 Eigenvalues --- 0.07599 0.08355 0.08612 0.09401 0.12496 Eigenvalues --- 0.14582 0.15323 0.15499 0.15991 0.15997 Eigenvalues --- 0.16000 0.16004 0.16007 0.16016 0.16023 Eigenvalues --- 0.16027 0.16081 0.16112 0.16591 0.17423 Eigenvalues --- 0.18146 0.20153 0.20689 0.21856 0.22190 Eigenvalues --- 0.22417 0.22814 0.23138 0.23990 0.24125 Eigenvalues --- 0.24287 0.24739 0.24809 0.24974 0.25059 Eigenvalues --- 0.25245 0.25898 0.26757 0.27123 0.28000 Eigenvalues --- 0.28690 0.29508 0.30093 0.30839 0.32394 Eigenvalues --- 0.33315 0.33824 0.34246 0.34812 0.34972 Eigenvalues --- 0.35037 0.35059 0.35367 0.35551 0.35886 Eigenvalues --- 0.35940 0.35949 0.36000 0.36028 0.36068 Eigenvalues --- 0.36153 0.36387 0.36525 0.36555 0.37070 Eigenvalues --- 0.37583 0.41806 0.42511 0.42752 0.43109 Eigenvalues --- 0.43554 0.44859 0.45487 0.46501 0.47046 Eigenvalues --- 0.47292 0.47533 0.48047 0.48336 0.48462 Eigenvalues --- 0.48700 0.49898 0.50500 0.51439 0.52873 Eigenvalues --- 0.53526 0.53930 0.56300 0.57038 0.62000 Eigenvalues --- 0.65259 0.66775 1.28772 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-8.28549203D-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: 0.74754 0.25246 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000600 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29424 0.00000 -0.00000 0.00000 0.00000 3.29424 R2 3.23197 0.00000 -0.00000 -0.00000 -0.00000 3.23197 R3 2.55482 -0.00000 -0.00000 -0.00000 -0.00000 2.55482 R4 2.53272 0.00000 -0.00000 0.00000 0.00000 2.53272 R5 2.65782 0.00000 -0.00000 0.00000 -0.00000 2.65782 R6 1.83609 0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55153 0.00000 0.00000 -0.00000 -0.00000 2.55153 R8 2.73095 0.00000 -0.00000 -0.00000 -0.00000 2.73095 R9 2.53005 -0.00000 0.00000 -0.00000 -0.00000 2.53005 R10 2.44772 -0.00000 0.00000 -0.00000 -0.00000 2.44772 R11 2.59991 -0.00000 0.00000 0.00000 0.00000 2.59991 R12 2.49500 0.00000 0.00000 -0.00000 0.00000 2.49500 R13 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-0.00000 -0.00000 -0.00000 3.13805 D97 3.13969 0.00000 -0.00000 0.00000 0.00000 3.13969 D98 -0.00092 0.00000 -0.00000 0.00000 0.00000 -0.00092 D99 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00202 D100 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D101 -3.13963 0.00000 -0.00000 -0.00000 -0.00000 -3.13963 D102 0.00729 -0.00000 -0.00000 -0.00000 -0.00000 0.00729 D103 0.00227 0.00000 -0.00000 -0.00000 -0.00000 0.00227 D104 -3.13401 -0.00000 -0.00000 0.00000 -0.00000 -3.13401 D105 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 D106 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 D107 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D108 -3.14141 -0.00000 0.00000 0.00000 0.00000 -3.14141 D109 -0.00169 -0.00000 0.00000 0.00000 0.00000 -0.00169 D110 -3.14041 -0.00000 -0.00000 0.00000 -0.00000 -3.14041 D111 3.13466 -0.00000 0.00000 -0.00000 0.00000 3.13466 D112 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00406 D113 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 D114 -3.14099 -0.00000 -0.00000 -0.00000 -0.00000 -3.14099 D115 3.13998 0.00000 -0.00000 0.00000 -0.00000 3.13998 D116 -0.00103 0.00000 -0.00000 -0.00000 -0.00000 -0.00103 D117 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D118 -3.13993 0.00000 -0.00000 0.00000 -0.00000 -3.13993 D119 3.13897 0.00000 0.00000 -0.00000 0.00000 3.13897 D120 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D121 0.00059 0.00000 -0.00000 -0.00000 -0.00000 0.00059 D122 3.14076 0.00000 0.00000 -0.00000 0.00000 3.14076 D123 -3.14159 0.00000 -0.00000 0.00000 -0.00000 -3.14159 D124 -0.00142 0.00000 0.00000 -0.00000 0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000041 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-2.527471D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746894 -1.564130 2.599603 2 9 0 -3.557590 -0.955810 1.729736 3 9 0 -6.923195 -0.957234 -1.512983 4 8 0 -0.782839 0.323480 -1.210053 5 7 0 -2.190902 1.985916 0.815884 6 7 0 1.565310 -1.041174 0.233480 7 7 0 -1.983117 2.729346 -0.291911 8 7 0 -3.806828 3.454478 0.811446 9 7 0 8.667535 0.760219 -1.745543 10 6 0 -1.504055 -0.181388 -0.113204 11 6 0 -0.862954 -1.542767 0.272721 12 6 0 -1.381218 0.814033 1.059959 13 6 0 -2.968624 -0.393990 -0.487100 14 6 0 -0.774573 -2.470498 -0.935679 15 6 0 0.493556 -1.360723 0.886910 16 6 0 -3.929622 -0.773398 0.442842 17 6 0 -3.407214 -0.212901 -1.795949 18 6 0 2.658498 -0.932430 1.061720 19 6 0 -5.260531 -0.969395 0.133598 20 6 0 -4.733926 -0.399047 -2.159552 21 6 0 -3.286713 2.421440 1.449935 22 6 0 2.399191 -1.179554 2.382592 23 6 0 -5.637088 -0.774507 -1.183089 24 6 0 3.955957 -0.572925 0.480369 25 6 0 -2.977227 3.597038 -0.246696 26 6 0 5.120942 -0.527802 1.253863 27 6 0 4.037535 -0.266538 -0.881953 28 6 0 6.333094 -0.184599 0.687816 29 6 0 5.244980 0.077283 -1.459720 30 6 0 6.401465 0.120424 -0.675832 31 6 0 7.651553 0.473552 -1.265737 32 1 0 -1.516167 -1.984541 1.025809 33 1 0 -0.338948 1.115954 1.145650 34 1 0 -1.705547 0.376913 1.999105 35 1 0 -0.101741 -2.047474 -1.677236 36 1 0 -1.756314 -2.606974 -1.386002 37 1 0 -0.393780 -3.444134 -0.632777 38 1 0 -1.027184 1.259511 -1.300505 39 1 0 -2.679513 0.075285 -2.539577 40 1 0 -5.971723 -1.259390 0.891296 41 1 0 -5.066858 -0.257693 -3.176753 42 1 0 -3.654082 1.967720 2.355116 43 1 0 3.073914 -1.158350 3.220855 44 1 0 -3.099287 4.356412 -1.000698 45 1 0 5.085775 -0.766979 2.307096 46 1 0 3.137997 -0.301484 -1.477866 47 1 0 7.227702 -0.153398 1.292443 48 1 0 5.299065 0.313040 -2.512651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433431 0.000000 3 F 8.724216 4.673598 0.000000 4 O 4.518477 4.240069 6.279806 0.000000 5 N 4.941167 3.369972 6.039896 2.975022 0.000000 6 N 2.557699 5.337619 8.666712 3.075691 4.859177 7 N 5.852157 4.488473 6.283809 2.841099 1.350211 8 N 7.008589 4.511763 5.880298 4.799387 2.183554 9 N 9.328421 12.824819 15.686764 9.475603 11.223587 10 C 3.786565 2.865861 5.650521 1.406457 2.456048 11 C 2.829567 3.119050 6.344927 2.384935 3.809210 12 C 3.543307 2.884014 6.361675 2.398260 1.445155 13 C 4.970114 2.361542 4.124113 2.411447 2.822511 14 C 3.954059 4.140519 6.358364 2.807431 4.993354 15 C 1.743236 4.157654 7.805797 2.977076 4.290845 16 C 5.210247 1.351952 3.580576 3.719872 3.282700 17 C 6.197040 3.606241 3.605027 2.741956 3.624345 18 C 2.533447 6.251923 9.921620 4.310577 5.665145 19 C 6.521047 2.334063 2.340048 4.850428 4.315321 20 C 7.351624 4.101257 2.350004 4.127310 4.583475 21 C 5.785888 3.399629 5.780858 4.212643 1.338844 22 C 1.710285 5.996625 10.106028 5.029068 5.791695 23 C 7.462405 3.583536 1.340257 4.976950 4.846857 24 C 3.971362 7.626329 11.066936 5.110505 6.666642 25 C 6.971955 4.997152 6.157559 4.057040 2.084010 26 C 4.692258 8.702101 12.365318 6.453697 7.744267 27 C 4.963193 8.061137 11.000584 4.867420 6.837370 28 C 6.063304 9.975269 13.459928 7.382179 8.796934 29 C 6.277349 9.419403 12.212188 6.038009 8.007097 30 C 6.748360 10.301835 13.394354 7.207000 8.918186 31 C 8.171126 11.690201 14.646895 8.435911 10.173215 32 H 2.788372 2.391905 6.061087 3.296030 4.032848 33 H 3.236647 3.872081 7.397211 2.524756 2.072514 34 H 3.184762 2.297558 6.429507 3.339602 2.055353 35 H 4.386929 4.974141 6.909980 2.510693 5.181552 36 H 4.820645 3.959641 5.425350 3.092923 5.111928 37 H 3.909454 4.667217 7.042208 3.831388 5.900315 38 H 5.131388 4.526915 6.302543 0.971617 2.522104 39 H 6.390549 4.478974 4.486515 2.329508 3.892091 40 H 6.939092 2.573554 2.603296 5.817702 4.983202 41 H 8.298962 5.180626 2.589107 4.749577 5.407961 42 H 5.648215 2.991226 5.848473 4.863948 2.123785 43 H 2.442464 6.800095 11.063084 6.058326 6.587001 44 H 7.925156 5.990409 6.566546 4.655567 3.121599 45 H 4.421187 8.664684 12.603354 6.928208 7.921627 46 H 4.892586 7.453035 10.082599 3.979354 6.236237 47 H 6.760155 10.823936 14.448683 8.405871 9.670257 48 H 7.097969 9.901927 12.328688 6.219841 8.365241 6 7 8 9 10 6 N 0.000000 7 N 5.204247 0.000000 8 N 7.028855 2.251474 0.000000 9 N 7.589673 10.928261 13.015642 0.000000 10 C 3.206310 2.955301 4.401961 10.344679 0.000000 11 C 2.479839 4.452474 5.824867 10.010362 1.553481 12 C 3.578671 2.420384 3.594063 10.433176 1.543458 13 C 4.636231 3.280937 4.147229 11.760785 1.526420 14 C 2.980764 5.377117 6.881305 10.012333 2.539416 15 C 1.295276 4.924651 6.456404 8.845459 2.526165 16 C 5.505435 4.074059 4.245690 12.877475 2.557936 17 C 5.434208 3.598194 4.517506 12.114002 2.540597 18 C 1.375815 6.065106 7.817163 6.845021 4.389916 19 C 6.826950 4.960160 4.705675 14.160288 3.846164 20 C 6.768996 4.565291 4.953383 13.457877 3.829750 21 C 6.083716 2.197316 1.321118 12.484982 3.520794 22 C 2.309370 6.452680 7.903001 7.752184 4.739268 23 C 7.345224 5.140300 5.021189 14.397707 4.310267 24 C 2.448551 6.839153 8.751595 5.378747 5.506120 25 C 6.509856 1.320299 1.352119 12.078682 4.057654 26 C 3.734602 7.966560 9.785671 4.820140 6.773438 27 C 2.820664 6.750682 8.845766 4.820469 5.595305 28 C 4.865378 8.866245 10.773866 3.501932 7.877979 29 C 4.202124 7.787336 9.924660 3.501710 6.886907 30 C 5.056140 8.789487 10.841455 2.586251 7.931260 31 C 6.448596 9.943028 12.020611 1.159574 9.251077 32 H 3.318618 4.916824 5.905591 10.905131 2.132806 33 H 3.018519 2.715309 4.196019 9.465848 2.150647 34 H 3.978305 3.295412 3.911179 11.034950 2.194117 35 H 2.728101 5.317585 7.084679 9.208040 2.809797 36 H 4.013432 5.452044 6.765691 10.960104 2.750839 37 H 3.219108 6.383889 7.831061 10.050983 3.485424 38 H 3.790420 2.022742 4.123668 9.717763 1.926987 39 H 5.191807 3.546972 4.890720 11.395399 2.708296 40 H 7.568831 5.763589 5.187841 15.011315 4.704377 41 H 7.498612 5.172444 5.592282 13.846228 4.699438 42 H 6.387240 3.221637 2.148650 13.042074 3.915850 43 H 3.348734 7.281982 8.627168 7.722345 5.747017 44 H 7.239862 2.096559 2.144287 12.326618 4.891220 45 H 4.094965 8.303514 9.956708 5.620073 7.044617 46 H 2.439096 6.067802 8.220632 5.636901 4.839976 47 H 5.828570 9.780571 11.619336 3.483845 8.844219 48 H 4.828670 7.987515 10.189972 3.483535 7.230784 11 12 13 14 15 11 C 0.000000 12 C 2.538276 0.000000 13 C 2.516120 2.524394 0.000000 14 C 1.526016 3.890852 3.054008 0.000000 15 C 1.500162 2.876505 3.848267 2.482253 0.000000 16 C 3.166279 3.065147 1.390058 3.838593 4.484043 17 C 3.538530 3.649035 1.392207 3.573179 4.871471 18 C 3.660008 4.401073 5.861166 4.259253 2.213813 19 C 4.436981 4.368962 2.443194 4.849792 5.816368 20 C 4.712587 4.803901 2.431752 4.633061 6.126363 21 C 4.793264 2.523243 3.432191 5.994419 5.377005 22 C 3.901931 4.473839 6.137237 4.769721 2.429266 23 C 5.049947 5.066275 2.783863 5.155739 6.497179 24 C 4.919920 5.544819 6.994128 5.289980 3.574091 25 C 5.581894 3.464060 3.998271 6.491639 6.157174 26 C 6.148155 6.642003 8.275865 6.582193 4.716049 27 C 5.193921 5.856751 7.018433 5.293081 4.109246 28 C 7.334850 7.787578 9.377965 7.640681 5.960127 29 C 6.552310 7.127277 8.284405 6.557502 5.490953 30 C 7.512505 8.004012 9.386096 7.633867 6.288032 31 C 8.884212 9.333581 10.683962 8.931740 7.696452 32 H 1.090410 2.802033 2.632181 2.152568 2.108892 33 H 2.846996 1.088497 3.443979 4.169453 2.625631 34 H 2.715794 1.085477 2.893246 4.193736 3.015362 35 H 2.153254 4.161432 3.517023 1.086995 2.720450 36 H 2.163791 4.222168 2.678622 1.088683 3.432373 37 H 2.157602 4.687469 3.994299 1.088448 2.727163 38 H 3.217883 2.428081 2.676730 3.756312 3.736717 39 H 3.718468 3.897175 2.125198 3.561222 4.885826 40 H 5.153878 5.039867 3.415772 5.640477 6.466074 41 H 5.587762 5.716840 3.414000 5.323779 6.974828 42 H 4.944723 2.859080 3.758419 6.230464 5.516979 43 H 4.933376 5.329912 7.130598 5.814581 3.485183 44 H 6.436078 4.443705 4.779872 7.212158 7.011221 45 H 6.334659 6.773252 8.533463 6.910951 4.843339 46 H 4.540148 5.301720 6.187163 4.506306 3.702327 47 H 8.272175 8.666226 10.353246 8.623798 6.853526 48 H 7.012331 7.592148 8.541511 6.864693 6.119756 16 17 18 19 20 16 C 0.000000 17 C 2.366274 0.000000 18 C 6.619035 6.743653 0.000000 19 C 1.380350 2.780327 7.973318 0.000000 20 C 2.749455 1.388173 8.081401 2.420981 0.000000 21 C 3.410947 4.182109 6.837009 4.138413 4.803954 22 C 6.631852 7.218653 1.368581 7.985830 8.492445 23 C 2.357773 2.379777 8.595397 1.383271 1.382083 24 C 7.888216 7.715408 1.466497 9.231527 9.083694 25 C 4.525841 4.135300 7.347750 5.119611 4.765891 26 C 9.090147 9.062558 2.502853 10.451076 10.430073 27 C 8.092439 7.500836 2.474474 9.379733 8.865007 28 C 10.282511 10.052039 3.768516 11.633366 11.429455 29 C 9.408333 8.663586 3.750610 10.677077 10.014751 30 C 10.429846 9.878053 4.258801 11.740742 11.245809 31 C 11.772754 11.092730 5.685458 13.067599 12.448310 32 H 2.762514 3.831069 4.305352 3.980808 4.797322 33 H 4.117830 4.453438 3.631475 5.440120 5.703983 34 H 2.948166 4.200713 4.651662 4.234451 5.202656 35 H 4.557485 3.782314 4.045260 5.572655 4.940352 36 H 3.380819 2.936854 5.318459 4.155765 3.786752 37 H 4.559820 4.568875 4.300742 5.513341 5.517288 38 H 3.949193 2.842183 4.895811 4.994587 4.150749 39 H 3.343331 1.079621 6.517607 3.859906 2.142434 40 H 2.146503 3.859162 8.638093 1.078886 3.402940 41 H 3.828933 2.159408 8.837480 3.391526 1.079593 42 H 3.353571 4.695465 7.066287 4.017769 5.210555 43 H 7.544206 8.250285 2.210310 8.889873 9.512502 44 H 5.393349 4.648211 8.085636 5.858483 5.160367 45 H 9.206131 9.448430 2.733131 10.574078 10.794112 46 H 7.339145 6.553534 2.660360 8.577773 7.901986 47 H 11.206787 11.074436 4.640878 12.568402 12.452195 48 H 9.751099 8.751546 4.615184 10.961402 10.064425 21 22 23 24 25 21 C 0.000000 22 C 6.794595 0.000000 23 C 4.761424 8.801132 0.000000 24 C 7.896997 2.531792 9.738287 0.000000 25 C 2.087192 7.657340 5.202125 8.123192 0.000000 26 C 8.912079 3.017738 11.033350 1.399114 9.211207 27 C 8.142944 3.764973 9.692628 1.398731 8.033533 28 C 9.995647 4.397476 12.129861 2.417563 10.092382 29 C 9.314020 4.943837 10.918859 2.418325 9.025785 30 C 10.182061 5.202124 12.082424 2.792497 10.011536 31 C 11.437430 6.605329 13.347376 4.219174 11.124997 32 H 4.767325 4.221242 4.829638 5.677526 5.908299 33 H 3.238240 3.781110 6.088280 4.662738 3.880067 34 H 2.642304 4.406645 5.187403 5.938129 4.126742 35 H 6.316205 4.846663 5.701288 4.826434 6.494258 36 H 5.972404 5.788614 4.296453 6.344347 6.424828 37 H 6.863797 4.692703 5.909486 5.329460 7.510084 38 H 3.744392 5.590553 5.040063 5.600091 3.221369 39 H 4.667906 7.183008 3.362953 7.319133 4.212919 40 H 4.590192 8.503089 2.156423 9.959865 5.817811 41 H 5.634972 9.354038 2.137044 9.740898 5.273590 42 H 1.077114 6.822624 4.896021 8.239068 3.143603 43 H 7.510568 1.076283 9.768500 2.937854 8.441204 44 H 3.128074 8.504518 5.727131 8.733178 1.077064 45 H 8.999961 2.719127 11.276579 2.156636 9.517273 46 H 7.567248 4.027404 8.792767 2.139492 7.355964 47 H 10.826242 5.055288 13.115519 3.397025 10.980678 48 H 9.688293 5.882220 11.070227 3.398094 9.187829 26 27 28 29 30 26 C 0.000000 27 C 2.409096 0.000000 28 C 1.381126 2.782172 0.000000 29 C 2.782993 1.382010 2.421670 0.000000 30 C 2.404924 2.404244 1.399017 1.397783 0.000000 31 C 3.708784 3.708928 2.447011 2.446681 1.426677 32 H 6.798920 6.118390 8.060082 7.492802 8.367517 33 H 5.702986 5.017575 6.813017 6.248764 7.052804 34 H 6.926388 6.457361 8.164222 7.769368 8.540767 35 H 6.178768 4.575786 7.104286 5.757546 6.927790 36 H 7.654313 6.269002 8.695237 7.498586 8.630898 37 H 6.517405 5.458549 7.590743 6.699242 7.673544 38 H 6.893383 5.306164 7.759675 6.384595 7.541389 39 H 8.694884 6.926997 9.576570 7.997730 9.270369 40 H 11.122675 10.213491 12.353343 11.538128 12.548129 41 H 11.112812 9.389150 12.037405 10.459178 11.743934 42 H 9.189202 8.638952 10.351621 9.865091 10.663637 43 H 2.908087 4.307775 4.241077 5.305478 5.281290 44 H 9.823989 8.504116 10.603852 9.388740 10.407374 45 H 1.080621 3.394007 2.125333 3.863552 3.378814 46 H 3.383140 1.079584 3.861669 2.140835 3.386959 47 H 2.140117 3.862378 1.080218 3.399824 2.152151 48 H 3.863337 2.141622 3.399978 1.080356 2.150882 31 32 33 34 35 31 C 0.000000 32 H 9.764245 0.000000 33 H 8.371116 3.318625 0.000000 34 H 9.910794 2.561178 1.772614 0.000000 35 H 8.163239 3.051395 4.246437 4.686718 0.000000 36 H 9.900104 2.502384 4.719998 4.512772 1.770725 37 H 8.970858 2.478119 4.894917 4.821611 1.768287 38 H 8.714322 4.021780 2.545182 3.482324 3.454638 39 H 10.416920 4.278813 4.487999 4.651799 3.448862 40 H 13.901421 4.516184 6.118423 4.701594 6.455626 41 H 12.881951 5.766363 6.551580 6.204083 5.486734 42 H 11.964969 4.685947 3.630210 2.540512 6.708261 43 H 6.614181 5.154576 4.596364 5.166521 5.904796 44 H 11.433609 6.842564 4.767268 5.174722 7.103010 45 H 4.570259 6.834456 5.858499 6.893866 6.665200 46 H 4.584525 5.546378 4.580515 6.000789 3.685666 47 H 2.667771 8.937528 7.673786 8.976833 8.131866 48 H 2.667351 8.015420 6.768680 8.332143 5.953037 36 37 38 39 40 36 H 0.000000 37 H 1.767678 0.000000 38 H 3.935562 4.792842 0.000000 39 H 3.062278 4.609423 2.380732 0.000000 40 H 4.977121 6.181371 5.966349 4.938713 0.000000 41 H 4.436846 6.201844 4.705442 2.493247 4.286163 42 H 6.206876 6.988937 4.556942 5.337520 4.234202 43 H 6.830281 5.665703 6.565649 8.234461 9.341338 44 H 7.102167 8.264603 3.738221 4.568633 6.585420 45 H 7.989915 6.770195 7.381714 9.192353 11.158638 46 H 5.410915 4.802487 4.451616 5.925589 9.461369 47 H 9.690544 8.521878 8.767144 10.624951 13.251752 48 H 7.718432 7.075222 6.510493 7.982165 11.878133 41 42 43 44 45 41 H 0.000000 42 H 6.127803 0.000000 43 H 10.392917 7.469119 0.000000 44 H 5.467771 4.156336 9.292067 0.000000 45 H 11.550234 9.157837 2.244039 10.207148 0.000000 46 H 8.379007 8.122399 4.776642 7.799192 4.282110 47 H 13.082078 11.137398 4.688566 11.499721 2.448235 48 H 10.402841 10.324338 6.323715 9.442837 4.943875 46 47 48 46 H 0.000000 47 H 4.941885 0.000000 48 H 2.473587 4.291381 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900897 0.0620266 0.0603177 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3737373318 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3339214435 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125083.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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 372. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 2774 2556. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 372. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 1457 486. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55927188 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 0.000000652 -0.000003250 -0.000002016 2 9 0.000000400 -0.000003329 -0.000000821 3 9 0.000000121 0.000000025 -0.000000523 4 8 -0.000000225 0.000001375 0.000000627 5 7 -0.000000538 -0.000001745 0.000003008 6 7 0.000000295 0.000000133 -0.000001403 7 7 -0.000000815 -0.000000173 0.000003899 8 7 -0.000000912 -0.000002207 0.000005066 9 7 -0.000000370 0.000004811 0.000000355 10 6 0.000000029 -0.000000292 0.000000020 11 6 0.000000439 -0.000000618 -0.000001851 12 6 -0.000000154 -0.000001832 0.000001337 13 6 0.000000053 -0.000000201 -0.000000121 14 6 0.000000598 0.000001018 -0.000003089 15 6 0.000000449 -0.000001049 -0.000001721 16 6 0.000000216 -0.000001727 -0.000000528 17 6 -0.000000138 0.000001409 0.000000131 18 6 0.000000316 -0.000000659 -0.000001351 19 6 0.000000257 -0.000001690 -0.000000702 20 6 -0.000000113 0.000001510 0.000000027 21 6 -0.000000621 -0.000002834 0.000003641 22 6 0.000000520 -0.000002498 -0.000001643 23 6 0.000000090 -0.000000046 -0.000000392 24 6 0.000000181 0.000000492 -0.000000991 25 6 -0.000001123 -0.000000509 0.000005213 26 6 0.000000258 -0.000000210 -0.000001028 27 6 -0.000000014 0.000002334 -0.000000594 28 6 0.000000102 0.000000907 -0.000000758 29 6 -0.000000111 0.000003451 -0.000000197 30 6 -0.000000085 0.000002739 -0.000000297 31 6 -0.000000426 0.000003831 0.000000150 32 1 0.000000630 -0.000001807 -0.000002372 33 1 -0.000000238 -0.000001627 0.000001646 34 1 0.000000040 -0.000003159 0.000000790 35 1 0.000000409 0.000002199 -0.000002585 36 1 0.000000593 0.000001335 -0.000003184 37 1 0.000000903 0.000000724 -0.000004419 38 1 -0.000000510 0.000001435 0.000001904 39 1 -0.000000271 0.000002609 0.000000468 40 1 0.000000415 -0.000002903 -0.000001014 41 1 -0.000000235 0.000002771 0.000000243 42 1 -0.000000376 -0.000004192 0.000003069 43 1 0.000000591 -0.000003416 -0.000001686 44 1 -0.000001361 0.000000429 0.000006214 45 1 0.000000396 -0.000001628 -0.000001340 46 1 -0.000000084 0.000002865 -0.000000550 47 1 0.000000119 0.000000336 -0.000000722 48 1 -0.000000350 0.000004861 0.000000091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006214 RMS 0.000001820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000134 RMS 0.000000014 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= 8.19D-12 DEPred=-2.53D-12 R=-3.24D+00 Trust test=-3.24D+00 RLast= 1.86D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00126 0.00306 0.00344 0.00387 0.00638 Eigenvalues --- 0.00868 0.00988 0.01310 0.01502 0.01607 Eigenvalues --- 0.01813 0.01876 0.01977 0.02123 0.02134 Eigenvalues --- 0.02181 0.02187 0.02202 0.02233 0.02238 Eigenvalues --- 0.02245 0.02252 0.02256 0.02287 0.02299 Eigenvalues --- 0.02308 0.02317 0.02321 0.02335 0.02515 Eigenvalues --- 0.02547 0.02669 0.03242 0.03330 0.04063 Eigenvalues --- 0.04783 0.04960 0.05239 0.05476 0.05671 Eigenvalues --- 0.05744 0.05760 0.06049 0.06625 0.06822 Eigenvalues --- 0.07599 0.08355 0.08612 0.09401 0.12496 Eigenvalues --- 0.14582 0.15323 0.15499 0.15991 0.15997 Eigenvalues --- 0.16000 0.16004 0.16007 0.16016 0.16023 Eigenvalues --- 0.16027 0.16081 0.16112 0.16591 0.17423 Eigenvalues --- 0.18146 0.20153 0.20689 0.21856 0.22190 Eigenvalues --- 0.22417 0.22814 0.23138 0.23990 0.24125 Eigenvalues --- 0.24287 0.24739 0.24809 0.24974 0.25059 Eigenvalues --- 0.25245 0.25898 0.26757 0.27123 0.28000 Eigenvalues --- 0.28690 0.29508 0.30093 0.30839 0.32394 Eigenvalues --- 0.33315 0.33824 0.34246 0.34812 0.34972 Eigenvalues --- 0.35037 0.35059 0.35367 0.35551 0.35886 Eigenvalues --- 0.35940 0.35949 0.36000 0.36028 0.36068 Eigenvalues --- 0.36153 0.36387 0.36525 0.36555 0.37070 Eigenvalues --- 0.37583 0.41806 0.42511 0.42752 0.43109 Eigenvalues --- 0.43554 0.44859 0.45487 0.46501 0.47046 Eigenvalues --- 0.47292 0.47533 0.48047 0.48336 0.48462 Eigenvalues --- 0.48700 0.49898 0.50500 0.51439 0.52873 Eigenvalues --- 0.53526 0.53930 0.56300 0.57038 0.62000 Eigenvalues --- 0.65259 0.66775 1.28772 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-2.48383061D-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= 1.26159944D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001488 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29424 0.00000 0.00000 0.00000 0.00000 3.29424 R2 3.23197 -0.00000 0.00000 0.00000 0.00000 3.23197 R3 2.55482 0.00000 0.00000 0.00000 0.00000 2.55482 R4 2.53272 -0.00000 0.00000 0.00000 0.00000 2.53272 R5 2.65782 -0.00000 0.00000 0.00000 0.00000 2.65782 R6 1.83609 0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55153 0.00000 0.00000 0.00000 0.00000 2.55153 R8 2.73095 0.00000 0.00000 0.00000 0.00000 2.73095 R9 2.53005 0.00000 0.00000 -0.00000 -0.00000 2.53005 R10 2.44772 0.00000 0.00000 -0.00000 -0.00000 2.44772 R11 2.59991 -0.00000 0.00000 -0.00000 -0.00000 2.59991 R12 2.49500 0.00000 0.00000 0.00000 0.00000 2.49500 R13 2.49655 -0.00000 0.00000 0.00000 0.00000 2.49655 R14 2.55514 -0.00000 0.00000 -0.00000 -0.00000 2.55514 R15 2.19128 0.00000 0.00000 0.00000 0.00000 2.19128 R16 2.93565 -0.00000 0.00000 -0.00000 -0.00000 2.93565 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88452 0.00000 0.00000 -0.00000 -0.00000 2.88452 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83490 0.00000 0.00000 -0.00000 -0.00000 2.83490 R21 2.06058 0.00000 0.00000 0.00000 0.00000 2.06058 R22 2.05696 0.00000 0.00000 0.00000 0.00000 2.05696 R23 2.05125 0.00000 0.00000 0.00000 0.00000 2.05125 R24 2.62683 0.00000 0.00000 -0.00000 -0.00000 2.62683 R25 2.63089 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 -0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05731 0.00000 0.00000 0.00000 0.00000 2.05731 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 -0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62327 -0.00000 0.00000 -0.00000 -0.00000 2.62327 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58624 0.00000 0.00000 -0.00000 -0.00000 2.58624 R33 2.77128 0.00000 0.00000 -0.00000 -0.00000 2.77128 R34 2.61400 -0.00000 0.00000 -0.00000 -0.00000 2.61400 R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 -0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 -0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64394 0.00000 0.00000 -0.00000 -0.00000 2.64394 R41 2.64322 -0.00000 0.00000 -0.00000 -0.00000 2.64322 R42 2.03536 -0.00000 0.00000 -0.00000 -0.00000 2.03536 R43 2.60995 -0.00000 0.00000 0.00000 0.00000 2.60995 R44 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R45 2.61162 -0.00000 0.00000 -0.00000 -0.00000 2.61162 R46 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R47 2.64376 -0.00000 0.00000 -0.00000 -0.00000 2.64376 R48 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64143 -0.00000 0.00000 -0.00000 -0.00000 2.64143 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69603 -0.00000 0.00000 -0.00000 -0.00000 2.69603 A1 1.56030 -0.00000 0.00000 -0.00000 -0.00000 1.56030 A2 1.86446 -0.00000 0.00000 -0.00000 -0.00000 1.86446 A3 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A4 1.91283 -0.00000 0.00000 -0.00000 -0.00000 1.91283 A5 2.26839 0.00000 0.00000 0.00000 0.00000 2.26839 A6 1.95332 -0.00000 0.00000 -0.00000 -0.00000 1.95332 A7 1.79044 -0.00000 0.00000 0.00000 0.00000 1.79044 A8 1.79170 0.00000 0.00000 0.00000 0.00000 1.79170 A9 1.87202 -0.00000 0.00000 0.00000 0.00000 1.87202 A10 1.89700 -0.00000 0.00000 -0.00000 -0.00000 1.89700 A11 1.92941 0.00000 0.00000 -0.00000 -0.00000 1.92941 A12 1.92145 0.00000 0.00000 -0.00000 -0.00000 1.92145 A13 1.91215 -0.00000 0.00000 0.00000 0.00000 1.91215 A14 1.93090 -0.00000 0.00000 0.00000 0.00000 1.93090 A15 1.93901 -0.00000 0.00000 0.00000 0.00000 1.93901 A16 1.94823 0.00000 0.00000 -0.00000 -0.00000 1.94823 A17 1.85396 0.00000 0.00000 -0.00000 -0.00000 1.85396 A18 1.92368 -0.00000 0.00000 -0.00000 -0.00000 1.92368 A19 1.91271 0.00000 0.00000 0.00000 0.00000 1.91271 A20 1.88398 -0.00000 0.00000 0.00000 0.00000 1.88398 A21 1.92838 -0.00000 0.00000 -0.00000 -0.00000 1.92838 A22 1.90165 0.00000 0.00000 0.00000 0.00000 1.90165 A23 1.88102 0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89118 0.00000 0.00000 -0.00000 -0.00000 1.89118 A25 1.95426 0.00000 0.00000 0.00000 0.00000 1.95426 A26 1.90677 -0.00000 0.00000 0.00000 0.00000 1.90677 A27 2.13823 0.00000 0.00000 0.00000 0.00000 2.13823 A28 2.11114 -0.00000 0.00000 -0.00000 -0.00000 2.11114 A29 2.03381 -0.00000 0.00000 -0.00000 -0.00000 2.03381 A30 1.91715 -0.00000 0.00000 -0.00000 -0.00000 1.91715 A31 1.93000 0.00000 0.00000 0.00000 0.00000 1.93000 A32 1.92166 -0.00000 0.00000 0.00000 0.00000 1.92166 A33 1.90157 0.00000 0.00000 -0.00000 -0.00000 1.90157 A34 1.89802 0.00000 0.00000 -0.00000 -0.00000 1.89802 A35 1.89490 0.00000 0.00000 -0.00000 -0.00000 1.89490 A36 1.98687 0.00000 0.00000 0.00000 0.00000 1.98687 A37 2.11705 -0.00000 0.00000 0.00000 0.00000 2.11705 A38 2.17925 0.00000 0.00000 -0.00000 -0.00000 2.17925 A39 2.07531 0.00000 0.00000 -0.00000 -0.00000 2.07531 A40 2.04814 0.00000 0.00000 -0.00000 -0.00000 2.04814 A41 2.15970 -0.00000 0.00000 0.00000 0.00000 2.15970 A42 2.12927 -0.00000 0.00000 -0.00000 -0.00000 2.12927 A43 2.06000 0.00000 0.00000 0.00000 0.00000 2.06000 A44 2.09390 0.00000 0.00000 0.00000 0.00000 2.09390 A45 2.00005 0.00000 0.00000 0.00000 0.00000 2.00005 A46 2.07569 -0.00000 0.00000 -0.00000 -0.00000 2.07569 A47 2.20744 -0.00000 0.00000 0.00000 0.00000 2.20744 A48 2.04397 0.00000 0.00000 -0.00000 -0.00000 2.04397 A49 2.11345 -0.00000 0.00000 -0.00000 -0.00000 2.11345 A50 2.12576 -0.00000 0.00000 0.00000 0.00000 2.12576 A51 2.06680 0.00000 0.00000 0.00000 0.00000 2.06680 A52 2.12230 -0.00000 0.00000 -0.00000 -0.00000 2.12230 A53 2.09408 0.00000 0.00000 -0.00000 -0.00000 2.09408 A54 1.92593 0.00000 0.00000 0.00000 0.00000 1.92593 A55 2.14137 -0.00000 0.00000 -0.00000 -0.00000 2.14137 A56 2.21587 0.00000 0.00000 0.00000 0.00000 2.21587 A57 1.92422 -0.00000 0.00000 -0.00000 -0.00000 1.92422 A58 2.10744 0.00000 0.00000 0.00000 0.00000 2.10744 A59 2.25153 0.00000 0.00000 -0.00000 -0.00000 2.25153 A60 2.06725 -0.00000 0.00000 0.00000 0.00000 2.06725 A61 2.08313 -0.00000 0.00000 -0.00000 -0.00000 2.08313 A62 2.13281 0.00000 0.00000 0.00000 0.00000 2.13281 A63 2.12401 0.00000 0.00000 0.00000 0.00000 2.12401 A64 2.08449 0.00000 0.00000 -0.00000 -0.00000 2.08449 A65 2.07468 -0.00000 0.00000 0.00000 0.00000 2.07468 A66 2.00367 0.00000 0.00000 -0.00000 -0.00000 2.00367 A67 2.12316 -0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15634 0.00000 0.00000 -0.00000 -0.00000 2.15634 A69 2.10856 -0.00000 0.00000 -0.00000 -0.00000 2.10856 A70 2.09971 0.00000 0.00000 -0.00000 -0.00000 2.09971 A71 2.07490 0.00000 0.00000 0.00000 0.00000 2.07490 A72 2.10904 -0.00000 0.00000 -0.00000 -0.00000 2.10904 A73 2.07365 -0.00000 0.00000 -0.00000 -0.00000 2.07365 A74 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A75 2.09042 0.00000 0.00000 -0.00000 -0.00000 2.09042 A76 2.09975 -0.00000 0.00000 -0.00000 -0.00000 2.09975 A77 2.09302 0.00000 0.00000 0.00000 0.00000 2.09302 A78 2.08988 0.00000 0.00000 -0.00000 -0.00000 2.08988 A79 2.10073 -0.00000 0.00000 0.00000 0.00000 2.10073 A80 2.09257 0.00000 0.00000 0.00000 0.00000 2.09257 A81 2.09378 0.00000 0.00000 0.00000 0.00000 2.09378 A82 2.09418 -0.00000 0.00000 -0.00000 -0.00000 2.09418 A83 2.09522 -0.00000 0.00000 -0.00000 -0.00000 2.09522 A84 3.14185 0.00000 0.00000 -0.00000 -0.00000 3.14185 A85 3.14202 0.00000 0.00000 0.00000 0.00000 3.14202 D1 0.00567 -0.00000 0.00000 -0.00000 -0.00000 0.00567 D2 -3.13056 -0.00000 0.00000 -0.00000 -0.00000 -3.13056 D3 -0.00498 0.00000 0.00000 0.00000 0.00000 -0.00498 D4 3.13799 0.00000 0.00000 -0.00000 -0.00000 3.13799 D5 -2.88983 -0.00000 0.00000 0.00000 0.00000 -2.88983 D6 -0.81287 0.00000 0.00000 0.00000 0.00000 -0.81287 D7 1.30954 0.00000 0.00000 0.00000 0.00000 1.30954 D8 3.02678 0.00000 0.00000 0.00000 0.00000 3.02678 D9 0.01445 -0.00000 0.00000 0.00000 0.00000 0.01445 D10 -1.01135 0.00000 0.00000 -0.00000 -0.00000 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-0.00000 0.00000 -0.00000 -0.00000 -0.00120 D121 0.00059 -0.00000 0.00000 0.00000 0.00000 0.00059 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D124 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000100 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.771028D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746895 -1.564130 2.599607 2 9 0 -3.557591 -0.955802 1.729738 3 9 0 -6.923193 -0.957236 -1.512983 4 8 0 -0.782838 0.323475 -1.210054 5 7 0 -2.190900 1.985917 0.815878 6 7 0 1.565309 -1.041174 0.233484 7 7 0 -1.983114 2.729344 -0.291918 8 7 0 -3.806825 3.454480 0.811436 9 7 0 8.667529 0.760228 -1.745545 10 6 0 -1.504054 -0.181389 -0.113204 11 6 0 -0.862954 -1.542768 0.272726 12 6 0 -1.381217 0.814034 1.059956 13 6 0 -2.968623 -0.393991 -0.487099 14 6 0 -0.774574 -2.470503 -0.935671 15 6 0 0.493555 -1.360723 0.886915 16 6 0 -3.929622 -0.773395 0.442844 17 6 0 -3.407212 -0.212907 -1.795949 18 6 0 2.658498 -0.932431 1.061723 19 6 0 -5.260531 -0.969392 0.133599 20 6 0 -4.733924 -0.399054 -2.159553 21 6 0 -3.286711 2.421444 1.449927 22 6 0 2.399192 -1.179556 2.382595 23 6 0 -5.637087 -0.774509 -1.183089 24 6 0 3.955956 -0.572925 0.480371 25 6 0 -2.977223 3.597038 -0.246706 26 6 0 5.120947 -0.527828 1.253858 27 6 0 4.037526 -0.266510 -0.881945 28 6 0 6.333097 -0.184622 0.687809 29 6 0 5.244971 0.077314 -1.459714 30 6 0 6.401461 0.120429 -0.675832 31 6 0 7.651548 0.473559 -1.265738 32 1 0 -1.516168 -1.984539 1.025816 33 1 0 -0.338947 1.115955 1.145647 34 1 0 -1.705546 0.376918 1.999105 35 1 0 -0.101742 -2.047482 -1.677229 36 1 0 -1.756315 -2.606980 -1.385993 37 1 0 -0.393782 -3.444138 -0.632766 38 1 0 -1.027181 1.259505 -1.300508 39 1 0 -2.679510 0.075275 -2.539578 40 1 0 -5.971724 -1.259383 0.891297 41 1 0 -5.066854 -0.257703 -3.176754 42 1 0 -3.654081 1.967726 2.355109 43 1 0 3.073915 -1.158350 3.220857 44 1 0 -3.099283 4.356409 -1.000710 45 1 0 5.085784 -0.767029 2.307086 46 1 0 3.137984 -0.301436 -1.477853 47 1 0 7.227709 -0.153443 1.292431 48 1 0 5.299050 0.313093 -2.512640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433434 0.000000 3 F 8.724218 4.673598 0.000000 4 O 4.518479 4.240069 6.279805 0.000000 5 N 4.941171 3.369970 6.039896 2.975022 0.000000 6 N 2.557699 5.337618 8.666710 3.075689 4.859175 7 N 5.852161 4.488471 6.283809 2.841099 1.350211 8 N 7.008593 4.511761 5.880299 4.799387 2.183554 9 N 9.328420 12.824816 15.686758 9.475596 11.223577 10 C 3.786567 2.865861 5.650521 1.406457 2.456047 11 C 2.829567 3.119051 6.344927 2.384936 3.809210 12 C 3.543311 2.884013 6.361676 2.398260 1.445155 13 C 4.970116 2.361542 4.124113 2.411447 2.822511 14 C 3.954058 4.140520 6.358363 2.807431 4.993354 15 C 1.743236 4.157655 7.805797 2.977076 4.290845 16 C 5.210250 1.351953 3.580576 3.719872 3.282699 17 C 6.197042 3.606241 3.605027 2.741955 3.624346 18 C 2.533447 6.251924 9.921619 4.310576 5.665144 19 C 6.521049 2.334063 2.340048 4.850428 4.315321 20 C 7.351625 4.101257 2.350004 4.127309 4.583475 21 C 5.785892 3.399627 5.780858 4.212643 1.338844 22 C 1.710285 5.996628 10.106029 5.029069 5.791698 23 C 7.462407 3.583536 1.340257 4.976950 4.846857 24 C 3.971362 7.626329 11.066934 5.110502 6.666639 25 C 6.971959 4.997150 6.157560 4.057041 2.084010 26 C 4.692259 8.702105 12.365319 6.453700 7.744279 27 C 4.963192 8.061130 11.000577 4.867407 6.837348 28 C 6.063305 9.975272 13.459928 7.382180 8.796942 29 C 6.277349 9.419396 12.212180 6.037996 8.007076 30 C 6.748359 10.301832 13.394349 7.206994 8.918179 31 C 8.171126 11.690198 14.646890 8.435904 10.173207 32 H 2.788372 2.391906 6.061087 3.296030 4.032848 33 H 3.236651 3.872081 7.397211 2.524756 2.072514 34 H 3.184766 2.297558 6.429508 3.339603 2.055353 35 H 4.386929 4.974141 6.909979 2.510693 5.181551 36 H 4.820644 3.959642 5.425349 3.092924 5.111928 37 H 3.909451 4.667218 7.042207 3.831388 5.900314 38 H 5.131390 4.526914 6.302543 0.971617 2.522103 39 H 6.390550 4.478974 4.486515 2.329508 3.892092 40 H 6.939094 2.573554 2.603296 5.817702 4.983201 41 H 8.298963 5.180626 2.589107 4.749577 5.407962 42 H 5.648219 2.991223 5.848473 4.863948 2.123785 43 H 2.442464 6.800098 11.063086 6.058327 6.587005 44 H 7.925160 5.990408 6.566547 4.655567 3.121599 45 H 4.421188 8.664693 12.603359 6.928217 7.921651 46 H 4.892584 7.453023 10.082589 3.979331 6.236201 47 H 6.760155 10.823942 14.448684 8.405876 9.670273 48 H 7.097968 9.901916 12.328677 6.219823 8.365209 6 7 8 9 10 6 N 0.000000 7 N 5.204245 0.000000 8 N 7.028852 2.251474 0.000000 9 N 7.589672 10.928249 13.015631 0.000000 10 C 3.206309 2.955301 4.401961 10.344674 0.000000 11 C 2.479839 4.452474 5.824867 10.010360 1.553481 12 C 3.578669 2.420384 3.594064 10.433169 1.543458 13 C 4.636230 3.280937 4.147229 11.760779 1.526420 14 C 2.980765 5.377118 6.881305 10.012334 2.539416 15 C 1.295276 4.924651 6.456404 8.845458 2.526165 16 C 5.505434 4.074058 4.245689 12.877470 2.557936 17 C 5.434206 3.598195 4.517508 12.113996 2.540597 18 C 1.375815 6.065105 7.817163 6.845020 4.389915 19 C 6.826949 4.960159 4.705674 14.160283 3.846164 20 C 6.768995 4.565292 4.953384 13.457870 3.829750 21 C 6.083713 2.197316 1.321118 12.484973 3.520794 22 C 2.309370 6.452683 7.903004 7.752184 4.739270 23 C 7.345223 5.140301 5.021189 14.397701 4.310267 24 C 2.448551 6.839149 8.751592 5.378747 5.506118 25 C 6.509853 1.320299 1.352119 12.078669 4.057655 26 C 3.734601 7.966572 9.785684 4.820140 6.773442 27 C 2.820664 6.750658 8.845742 4.820468 5.595295 28 C 4.865377 8.866253 10.773875 3.501932 7.877981 29 C 4.202123 7.787311 9.924634 3.501710 6.886897 30 C 5.056139 8.789478 10.841446 2.586251 7.931256 31 C 6.448595 9.943017 12.020600 1.159574 9.251072 32 H 3.318618 4.916824 5.905590 10.905130 2.132806 33 H 3.018516 2.715309 4.196019 9.465841 2.150647 34 H 3.978303 3.295412 3.911179 11.034945 2.194117 35 H 2.728102 5.317585 7.084679 9.208041 2.809796 36 H 4.013433 5.452044 6.765691 10.960104 2.750840 37 H 3.219109 6.383889 7.831061 10.050986 3.485424 38 H 3.790418 2.022742 4.123668 9.717754 1.926987 39 H 5.191804 3.546974 4.890722 11.395391 2.708296 40 H 7.568831 5.763589 5.187839 15.011311 4.704377 41 H 7.498610 5.172445 5.592284 13.846221 4.699437 42 H 6.387238 3.221637 2.148650 13.042066 3.915850 43 H 3.348734 7.281985 8.627172 7.722345 5.747018 44 H 7.239859 2.096559 2.144287 12.326603 4.891221 45 H 4.094963 8.303539 9.956737 5.620073 7.044625 46 H 2.439097 6.067760 8.220591 5.636901 4.839959 47 H 5.828569 9.780587 11.619355 3.483845 8.844223 48 H 4.828670 7.987477 10.189933 3.483535 7.230770 11 12 13 14 15 11 C 0.000000 12 C 2.538276 0.000000 13 C 2.516120 2.524394 0.000000 14 C 1.526016 3.890852 3.054008 0.000000 15 C 1.500162 2.876505 3.848267 2.482253 0.000000 16 C 3.166279 3.065147 1.390058 3.838594 4.484044 17 C 3.538530 3.649036 1.392207 3.573178 4.871470 18 C 3.660007 4.401072 5.861165 4.259253 2.213813 19 C 4.436981 4.368962 2.443194 4.849792 5.816368 20 C 4.712586 4.803902 2.431752 4.633060 6.126362 21 C 4.793264 2.523243 3.432190 5.994419 5.377005 22 C 3.901931 4.473842 6.137238 4.769719 2.429266 23 C 5.049946 5.066276 2.783863 5.155738 6.497179 24 C 4.919919 5.544816 6.994126 5.289980 3.574090 25 C 5.581894 3.464060 3.998272 6.491640 6.157174 26 C 6.148154 6.642012 8.275867 6.582188 4.716049 27 C 5.193921 5.856734 7.018424 5.293089 4.109246 28 C 7.334849 7.787583 9.377966 7.640677 5.960127 29 C 6.552310 7.127261 8.284396 6.557508 5.490953 30 C 7.512504 8.004007 9.386091 7.633867 6.288031 31 C 8.884210 9.333574 10.683957 8.931740 7.696451 32 H 1.090410 2.802033 2.632181 2.152568 2.108892 33 H 2.846996 1.088497 3.443979 4.169453 2.625631 34 H 2.715794 1.085477 2.893246 4.193736 3.015362 35 H 2.153254 4.161432 3.517022 1.086995 2.720450 36 H 2.163791 4.222168 2.678622 1.088683 3.432373 37 H 2.157602 4.687469 3.994299 1.088449 2.727162 38 H 3.217883 2.428081 2.676729 3.756312 3.736717 39 H 3.718467 3.897176 2.125198 3.561220 4.885825 40 H 5.153878 5.039867 3.415772 5.640477 6.466074 41 H 5.587762 5.716840 3.414000 5.323778 6.974827 42 H 4.944722 2.859080 3.758419 6.230463 5.516979 43 H 4.933376 5.329915 7.130600 5.814580 3.485183 44 H 6.436078 4.443706 4.779872 7.212159 7.011221 45 H 6.334657 6.773271 8.533469 6.910941 4.843339 46 H 4.540147 5.301691 6.187148 4.506321 3.702326 47 H 8.272174 8.666237 10.353250 8.623790 6.853525 48 H 7.012330 7.592124 8.541498 6.864703 6.119755 16 17 18 19 20 16 C 0.000000 17 C 2.366274 0.000000 18 C 6.619035 6.743652 0.000000 19 C 1.380350 2.780327 7.973318 0.000000 20 C 2.749455 1.388173 8.081399 2.420981 0.000000 21 C 3.410946 4.182110 6.837009 4.138412 4.803955 22 C 6.631853 7.218654 1.368581 7.985832 8.492446 23 C 2.357773 2.379777 8.595397 1.383271 1.382083 24 C 7.888214 7.715405 1.466497 9.231526 9.083691 25 C 4.525840 4.135302 7.347750 5.119610 4.765892 26 C 9.090151 9.062560 2.502853 10.451079 10.430074 27 C 8.092432 7.500827 2.474473 9.379726 8.864998 28 C 10.282513 10.052039 3.768516 11.633368 11.429454 29 C 9.408325 8.663576 3.750609 10.677069 10.014741 30 C 10.429843 9.878048 4.258801 11.740739 11.245803 31 C 11.772749 11.092724 5.685458 13.067595 12.448304 32 H 2.762514 3.831068 4.305352 3.980808 4.797322 33 H 4.117830 4.453438 3.631474 5.440120 5.703983 34 H 2.948166 4.200714 4.651661 4.234452 5.202657 35 H 4.557485 3.782313 4.045259 5.572655 4.940350 36 H 3.380819 2.936853 5.318459 4.155765 3.786751 37 H 4.559821 4.568875 4.300741 5.513342 5.517287 38 H 3.949193 2.842183 4.895810 4.994587 4.150749 39 H 3.343331 1.079621 6.517605 3.859906 2.142434 40 H 2.146503 3.859162 8.638094 1.078886 3.402940 41 H 3.828933 2.159408 8.837478 3.391526 1.079593 42 H 3.353569 4.695465 7.066287 4.017767 5.210555 43 H 7.544208 8.250286 2.210310 8.889875 9.512502 44 H 5.393349 4.648212 8.085636 5.858482 5.160368 45 H 9.206139 9.448435 2.733131 10.574084 10.794116 46 H 7.339133 6.553519 2.660359 8.577762 7.901973 47 H 11.206792 11.074438 4.640878 12.568406 12.452197 48 H 9.751088 8.751532 4.615183 10.961391 10.064412 21 22 23 24 25 21 C 0.000000 22 C 6.794598 0.000000 23 C 4.761424 8.801132 0.000000 24 C 7.896994 2.531793 9.738285 0.000000 25 C 2.087192 7.657343 5.202125 8.123189 0.000000 26 C 8.912091 3.017739 11.033351 1.399114 9.211219 27 C 8.142922 3.764972 9.692620 1.398731 8.033507 28 C 9.995655 4.397477 12.129861 2.417563 10.092390 29 C 9.313998 4.943836 10.918851 2.418325 9.025758 30 C 10.182053 5.202124 12.082419 2.792497 10.011527 31 C 11.437421 6.605329 13.347371 4.219173 11.124986 32 H 4.767324 4.221242 4.829638 5.677526 5.908299 33 H 3.238241 3.781113 6.088280 4.662735 3.880067 34 H 2.642304 4.406647 5.187403 5.938127 4.126743 35 H 6.316204 4.846663 5.701287 4.826434 6.494258 36 H 5.972404 5.788613 4.296453 6.344347 6.424829 37 H 6.863797 4.692700 5.909486 5.329461 7.510085 38 H 3.744392 5.590555 5.040063 5.600088 3.221369 39 H 4.667907 7.183008 3.362953 7.319130 4.212921 40 H 4.590190 8.503091 2.156423 9.959864 5.817810 41 H 5.634973 9.354038 2.137044 9.740895 5.273592 42 H 1.077114 6.822628 4.896020 8.239066 3.143603 43 H 7.510572 1.076283 9.768502 2.937854 8.441208 44 H 3.128074 8.504521 5.727132 8.733174 1.077064 45 H 8.999987 2.719129 11.276584 2.156636 9.517301 46 H 7.567211 4.027402 8.792756 2.139491 7.355921 47 H 10.826259 5.055289 13.115521 3.397025 10.980696 48 H 9.688260 5.882219 11.070215 3.398094 9.187787 26 27 28 29 30 26 C 0.000000 27 C 2.409096 0.000000 28 C 1.381126 2.782172 0.000000 29 C 2.782993 1.382010 2.421670 0.000000 30 C 2.404923 2.404244 1.399017 1.397783 0.000000 31 C 3.708784 3.708928 2.447011 2.446681 1.426677 32 H 6.798919 6.118390 8.060081 7.492802 8.367517 33 H 5.702997 5.017555 6.813024 6.248745 7.052798 34 H 6.926396 6.457346 8.164227 7.769354 8.540763 35 H 6.178762 4.575793 7.104281 5.757552 6.927791 36 H 7.654307 6.269008 8.695233 7.498591 8.630898 37 H 6.517396 5.458563 7.590735 6.699254 7.673546 38 H 6.893390 5.306146 7.759679 6.384576 7.541382 39 H 8.694885 6.926987 9.576569 7.997719 9.270363 40 H 11.122678 10.213485 12.353345 11.538121 12.548126 41 H 11.112812 9.389141 12.037404 10.459168 11.743928 42 H 9.189214 8.638932 10.351629 9.865072 10.663631 43 H 2.908089 4.307774 4.241079 5.305478 5.281290 44 H 9.824002 8.504089 10.603861 9.388711 10.407363 45 H 1.080621 3.394007 2.125333 3.863552 3.378814 46 H 3.383140 1.079584 3.861669 2.140835 3.386959 47 H 2.140117 3.862378 1.080218 3.399824 2.152151 48 H 3.863337 2.141622 3.399978 1.080356 2.150882 31 32 33 34 35 31 C 0.000000 32 H 9.764244 0.000000 33 H 8.371108 3.318625 0.000000 34 H 9.910788 2.561178 1.772614 0.000000 35 H 8.163239 3.051395 4.246437 4.686718 0.000000 36 H 9.900104 2.502384 4.719998 4.512772 1.770725 37 H 8.970860 2.478119 4.894917 4.821611 1.768287 38 H 8.714313 4.021780 2.545181 3.482324 3.454638 39 H 10.416912 4.278812 4.487999 4.651799 3.448860 40 H 13.901417 4.516184 6.118423 4.701595 6.455626 41 H 12.881944 5.766362 6.551580 6.204084 5.486732 42 H 11.964961 4.685946 3.630210 2.540512 6.708260 43 H 6.614181 5.154576 4.596367 5.166524 5.904795 44 H 11.433596 6.842564 4.767268 5.174722 7.103010 45 H 4.570259 6.834454 5.858522 6.893883 6.665190 46 H 4.584525 5.546379 4.580480 6.000765 3.685682 47 H 2.667770 8.937527 7.673800 8.976843 8.131859 48 H 2.667351 8.015421 6.768653 8.332123 5.953048 36 37 38 39 40 36 H 0.000000 37 H 1.767678 0.000000 38 H 3.935562 4.792843 0.000000 39 H 3.062277 4.609421 2.380733 0.000000 40 H 4.977121 6.181372 5.966348 4.938713 0.000000 41 H 4.436845 6.201843 4.705442 2.493247 4.286163 42 H 6.206875 6.988936 4.556941 5.337520 4.234200 43 H 6.830280 5.665700 6.565650 8.234461 9.341340 44 H 7.102168 8.264603 3.738221 4.568636 6.585419 45 H 7.989905 6.770176 7.381729 9.192357 11.158645 46 H 5.410927 4.802512 4.451583 5.925573 9.461359 47 H 9.690537 8.521865 8.767153 10.624952 13.251756 48 H 7.718441 7.075241 6.510465 7.982149 11.878123 41 42 43 44 45 41 H 0.000000 42 H 6.127804 0.000000 43 H 10.392917 7.469123 0.000000 44 H 5.467773 4.156336 9.292071 0.000000 45 H 11.550238 9.157862 2.244043 10.207177 0.000000 46 H 8.378995 8.122367 4.776640 7.799146 4.282110 47 H 13.082079 11.137414 4.688569 11.499740 2.448235 48 H 10.402828 10.324308 6.323714 9.442792 4.943875 46 47 48 46 H 0.000000 47 H 4.941885 0.000000 48 H 2.473587 4.291381 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900895 0.0620267 0.0603177 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3739526841 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3341367937 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125083.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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2013. Iteration 1 A*A^-1 deviation from orthogonality is 3.01D-15 for 2313 2227. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2013. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 1612 988. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55927188 A.U. after 3 cycles NFock= 3 Conv=0.48D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000658 -0.000003347 -0.000002056 2 9 0.000000412 -0.000003335 -0.000000802 3 9 0.000000140 0.000000027 -0.000000507 4 8 -0.000000208 0.000001365 0.000000632 5 7 -0.000000443 -0.000001703 0.000002889 6 7 0.000000345 0.000000096 -0.000001353 7 7 -0.000000802 -0.000000135 0.000003929 8 7 -0.000000914 -0.000002156 0.000005036 9 7 -0.000000452 0.000004815 0.000000388 10 6 0.000000034 -0.000000300 -0.000000006 11 6 0.000000410 -0.000000565 -0.000001830 12 6 -0.000000180 -0.000001794 0.000001335 13 6 0.000000044 -0.000000204 -0.000000160 14 6 0.000000598 0.000000988 -0.000003106 15 6 0.000000404 -0.000000988 -0.000001699 16 6 0.000000179 -0.000001748 -0.000000536 17 6 -0.000000141 0.000001410 0.000000140 18 6 0.000000335 -0.000000690 -0.000001345 19 6 0.000000290 -0.000001689 -0.000000678 20 6 -0.000000128 0.000001504 0.000000050 21 6 -0.000000672 -0.000002853 0.000003690 22 6 0.000000547 -0.000002408 -0.000001671 23 6 0.000000072 -0.000000038 -0.000000459 24 6 0.000000198 0.000000466 -0.000000952 25 6 -0.000001111 -0.000000622 0.000005253 26 6 0.000000200 -0.000000194 -0.000001048 27 6 -0.000000060 0.000002307 -0.000000594 28 6 0.000000052 0.000000874 -0.000000527 29 6 -0.000000298 0.000003414 -0.000000287 30 6 -0.000000176 0.000002732 -0.000000268 31 6 -0.000000045 0.000003886 -0.000000021 32 1 0.000000632 -0.000001812 -0.000002383 33 1 -0.000000251 -0.000001624 0.000001656 34 1 0.000000029 -0.000003164 0.000000784 35 1 0.000000413 0.000002204 -0.000002584 36 1 0.000000593 0.000001338 -0.000003182 37 1 0.000000899 0.000000729 -0.000004419 38 1 -0.000000516 0.000001441 0.000001906 39 1 -0.000000278 0.000002609 0.000000484 40 1 0.000000408 -0.000002908 -0.000001013 41 1 -0.000000238 0.000002776 0.000000243 42 1 -0.000000395 -0.000004198 0.000003121 43 1 0.000000591 -0.000003397 -0.000001690 44 1 -0.000001352 0.000000424 0.000006215 45 1 0.000000400 -0.000001593 -0.000001345 46 1 -0.000000045 0.000002841 -0.000000548 47 1 0.000000147 0.000000374 -0.000000716 48 1 -0.000000322 0.000004844 0.000000037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006215 RMS 0.000001819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000199 RMS 0.000000039 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= -3.14D-11 DEPred=-1.77D-12 R= 1.77D+01 Trust test= 1.77D+01 RLast= 4.71D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00126 0.00306 0.00344 0.00387 0.00638 Eigenvalues --- 0.00868 0.00988 0.01310 0.01502 0.01607 Eigenvalues --- 0.01813 0.01876 0.01977 0.02123 0.02134 Eigenvalues --- 0.02181 0.02187 0.02202 0.02233 0.02238 Eigenvalues --- 0.02245 0.02252 0.02256 0.02287 0.02299 Eigenvalues --- 0.02308 0.02317 0.02321 0.02335 0.02515 Eigenvalues --- 0.02547 0.02669 0.03242 0.03330 0.04063 Eigenvalues --- 0.04783 0.04960 0.05239 0.05476 0.05671 Eigenvalues --- 0.05744 0.05760 0.06049 0.06625 0.06822 Eigenvalues --- 0.07599 0.08355 0.08612 0.09401 0.12496 Eigenvalues --- 0.14582 0.15323 0.15499 0.15991 0.15997 Eigenvalues --- 0.16000 0.16004 0.16007 0.16016 0.16023 Eigenvalues --- 0.16027 0.16081 0.16112 0.16591 0.17423 Eigenvalues --- 0.18146 0.20153 0.20689 0.21856 0.22190 Eigenvalues --- 0.22417 0.22814 0.23138 0.23990 0.24125 Eigenvalues --- 0.24287 0.24739 0.24809 0.24974 0.25059 Eigenvalues --- 0.25245 0.25898 0.26757 0.27123 0.28000 Eigenvalues --- 0.28690 0.29508 0.30093 0.30839 0.32394 Eigenvalues --- 0.33315 0.33824 0.34246 0.34812 0.34972 Eigenvalues --- 0.35037 0.35059 0.35367 0.35551 0.35886 Eigenvalues --- 0.35940 0.35949 0.36000 0.36028 0.36068 Eigenvalues --- 0.36153 0.36387 0.36525 0.36555 0.37070 Eigenvalues --- 0.37583 0.41806 0.42511 0.42752 0.43109 Eigenvalues --- 0.43554 0.44859 0.45487 0.46501 0.47046 Eigenvalues --- 0.47292 0.47533 0.48047 0.48336 0.48462 Eigenvalues --- 0.48700 0.49898 0.50500 0.51439 0.52873 Eigenvalues --- 0.53526 0.53930 0.56300 0.57038 0.62000 Eigenvalues --- 0.65259 0.66775 1.28772 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-3.53397649D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.26159944D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006196 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29424 -0.00000 0.00000 -0.00000 -0.00000 3.29424 R2 3.23197 0.00000 0.00000 -0.00000 -0.00000 3.23197 R3 2.55482 0.00000 0.00000 -0.00000 -0.00000 2.55482 R4 2.53272 -0.00000 0.00000 -0.00000 -0.00000 2.53272 R5 2.65782 -0.00000 0.00000 -0.00000 -0.00000 2.65782 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55153 -0.00000 0.00000 -0.00000 -0.00000 2.55153 R8 2.73095 -0.00000 0.00000 -0.00000 -0.00000 2.73095 R9 2.53005 0.00000 0.00000 0.00000 0.00000 2.53005 R10 2.44772 0.00000 0.00000 0.00000 0.00000 2.44772 R11 2.59991 -0.00000 0.00000 0.00000 0.00000 2.59991 R12 2.49500 -0.00000 0.00000 0.00000 0.00000 2.49500 R13 2.49655 -0.00000 0.00000 -0.00000 -0.00000 2.49655 R14 2.55514 -0.00000 0.00000 -0.00000 -0.00000 2.55513 R15 2.19128 -0.00000 0.00000 -0.00000 -0.00000 2.19128 R16 2.93565 -0.00000 0.00000 0.00000 0.00000 2.93565 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88452 0.00000 0.00000 0.00000 0.00000 2.88452 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83490 0.00000 0.00000 0.00000 0.00000 2.83490 R21 2.06058 -0.00000 0.00000 -0.00000 -0.00000 2.06058 R22 2.05696 -0.00000 0.00000 0.00000 0.00000 2.05696 R23 2.05125 0.00000 0.00000 -0.00000 -0.00000 2.05125 R24 2.62683 0.00000 0.00000 0.00000 0.00000 2.62683 R25 2.63089 0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.05731 0.00000 0.00000 0.00000 0.00000 2.05731 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 0.00000 -0.00000 -0.00000 2.60848 R30 2.62327 0.00000 0.00000 0.00000 0.00000 2.62327 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58624 -0.00000 0.00000 0.00000 0.00000 2.58624 R33 2.77128 -0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61400 0.00000 0.00000 0.00000 0.00000 2.61400 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 -0.00000 0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 -0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 -0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64394 -0.00000 0.00000 0.00000 0.00000 2.64394 R41 2.64322 0.00000 0.00000 0.00000 0.00000 2.64322 R42 2.03536 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60995 -0.00000 0.00000 -0.00000 -0.00000 2.60995 R44 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R45 2.61162 0.00000 0.00000 0.00000 0.00000 2.61162 R46 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R47 2.64376 0.00000 0.00000 0.00000 0.00000 2.64376 R48 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64143 0.00000 0.00000 0.00000 0.00000 2.64143 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69603 0.00000 0.00000 0.00000 0.00000 2.69603 A1 1.56030 0.00000 0.00000 0.00000 0.00000 1.56030 A2 1.86446 -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 0.000414 0.000006 NO RMS Displacement 0.000062 0.000004 NO Predicted change in Energy=-3.021480D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746891 -1.564135 2.599587 2 9 0 -3.557585 -0.955830 1.729729 3 9 0 -6.923200 -0.957224 -1.512978 4 8 0 -0.782844 0.323495 -1.210055 5 7 0 -2.190906 1.985911 0.815901 6 7 0 1.565313 -1.041176 0.233468 7 7 0 -1.983126 2.729349 -0.291889 8 7 0 -3.806833 3.454471 0.811482 9 7 0 8.667552 0.760196 -1.745534 10 6 0 -1.504057 -0.181384 -0.113208 11 6 0 -0.862953 -1.542765 0.272703 12 6 0 -1.381220 0.814026 1.059963 13 6 0 -2.968627 -0.393985 -0.487102 14 6 0 -0.774571 -2.470485 -0.935705 15 6 0 0.493556 -1.360724 0.886895 16 6 0 -3.929621 -0.773406 0.442839 17 6 0 -3.407222 -0.212882 -1.795948 18 6 0 2.658498 -0.932429 1.061711 19 6 0 -5.260532 -0.969401 0.133597 20 6 0 -4.733935 -0.399027 -2.159549 21 6 0 -3.286715 2.421429 1.449961 22 6 0 2.399187 -1.179552 2.382582 23 6 0 -5.637093 -0.774500 -1.183087 24 6 0 3.955960 -0.572926 0.480364 25 6 0 -2.977237 3.597040 -0.246663 26 6 0 5.120927 -0.527718 1.253881 27 6 0 4.037560 -0.266627 -0.881976 28 6 0 6.333082 -0.184522 0.687838 29 6 0 5.245009 0.077187 -1.459740 30 6 0 6.401476 0.120410 -0.675829 31 6 0 7.651568 0.473531 -1.265730 32 1 0 -1.516165 -1.984548 1.025788 33 1 0 -0.338950 1.115949 1.145656 34 1 0 -1.705547 0.376898 1.999106 35 1 0 -0.101738 -2.047454 -1.677257 36 1 0 -1.756312 -2.606956 -1.386030 37 1 0 -0.393779 -3.444124 -0.632812 38 1 0 -1.027191 1.259525 -1.300498 39 1 0 -2.679524 0.075313 -2.539575 40 1 0 -5.971720 -1.259406 0.891293 41 1 0 -5.066870 -0.257662 -3.176747 42 1 0 -3.654078 1.967703 2.355141 43 1 0 3.073908 -1.158351 3.220847 44 1 0 -3.099302 4.356419 -1.000659 45 1 0 5.085742 -0.766819 2.307131 46 1 0 3.138037 -0.301636 -1.477908 47 1 0 7.227675 -0.153255 1.292483 48 1 0 5.299111 0.312874 -2.512686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433419 0.000000 3 F 8.724210 4.673598 0.000000 4 O 4.518474 4.240069 6.279807 0.000000 5 N 4.941155 3.369976 6.039895 2.975023 0.000000 6 N 2.557698 5.337618 8.666716 3.075699 4.859184 7 N 5.852148 4.488475 6.283806 2.841099 1.350211 8 N 7.008575 4.511769 5.880298 4.799388 2.183554 9 N 9.328421 12.824826 15.686783 9.475623 11.223610 10 C 3.786559 2.865862 5.650521 1.406457 2.456048 11 C 2.829566 3.119048 6.344928 2.384935 3.809210 12 C 3.543297 2.884016 6.361674 2.398261 1.445155 13 C 4.970108 2.361543 4.124113 2.411448 2.822512 14 C 3.954063 4.140518 6.358368 2.807429 4.993355 15 C 1.743236 4.157651 7.805798 2.977077 4.290845 16 C 5.210239 1.351952 3.580576 3.719873 3.282703 17 C 6.197037 3.606242 3.605027 2.741957 3.624344 18 C 2.533447 6.251919 9.921622 4.310580 5.665144 19 C 6.521039 2.334063 2.340048 4.850429 4.315323 20 C 7.351620 4.101258 2.350004 4.127311 4.583474 21 C 5.785874 3.399636 5.780859 4.212645 1.338845 22 C 1.710285 5.996616 10.106024 5.029067 5.791684 23 C 7.462399 3.583536 1.340257 4.976951 4.846857 24 C 3.971363 7.626329 11.066943 5.110514 6.666648 25 C 6.971944 4.997155 6.157556 4.057041 2.084009 26 C 4.692256 8.702085 12.365314 6.453686 7.744228 27 C 4.963196 8.061156 11.000607 4.867461 6.837434 28 C 6.063303 9.975258 13.459929 7.382174 8.796906 29 C 6.277351 9.419422 12.212214 6.038049 8.007160 30 C 6.748360 10.301840 13.394368 7.207017 8.918205 31 C 8.171127 11.690208 14.646912 8.435930 10.173238 32 H 2.788371 2.391901 6.061086 3.296030 4.032850 33 H 3.236636 3.872082 7.397211 2.524757 2.072514 34 H 3.184750 2.297558 6.429504 3.339602 2.055353 35 H 4.386932 4.974141 6.909987 2.510693 5.181553 36 H 4.820648 3.959641 5.425354 3.092919 5.111927 37 H 3.909462 4.667213 7.042209 3.831388 5.900315 38 H 5.131383 4.526916 6.302543 0.971617 2.522104 39 H 6.390548 4.478974 4.486515 2.329509 3.892088 40 H 6.939083 2.573554 2.603296 5.817703 4.983204 41 H 8.298959 5.180626 2.589107 4.749578 5.407959 42 H 5.648200 2.991236 5.848479 4.863951 2.123785 43 H 2.442464 6.800084 11.063079 6.058324 6.586988 44 H 7.925145 5.990412 6.566541 4.655566 3.121599 45 H 4.421184 8.664654 12.603340 6.928181 7.921546 46 H 4.892591 7.453071 10.082634 3.979427 6.236350 47 H 6.760152 10.823916 14.448676 8.405856 9.670203 48 H 7.097971 9.901958 12.328725 6.219899 8.365339 6 7 8 9 10 6 N 0.000000 7 N 5.204256 0.000000 8 N 7.028861 2.251474 0.000000 9 N 7.589676 10.928293 13.015672 0.000000 10 C 3.206316 2.955301 4.401962 10.344694 0.000000 11 C 2.479840 4.452473 5.824868 10.010366 1.553481 12 C 3.578677 2.420384 3.594063 10.433193 1.543458 13 C 4.636236 3.280936 4.147231 11.760801 1.526420 14 C 2.980763 5.377117 6.881306 10.012333 2.539416 15 C 1.295276 4.924651 6.456403 8.845461 2.526165 16 C 5.505437 4.074060 4.245693 12.877487 2.557937 17 C 5.434215 3.598190 4.517505 12.114024 2.540598 18 C 1.375815 6.065108 7.817162 6.845022 4.389917 19 C 6.826952 4.960159 4.705678 14.160301 3.846164 20 C 6.769004 4.565287 4.953381 13.457899 3.829750 21 C 6.083721 2.197316 1.321118 12.485005 3.520795 22 C 2.309369 6.452672 7.902987 7.752184 4.739264 23 C 7.345229 5.140298 5.021189 14.397725 4.310268 24 C 2.448552 6.839162 8.751601 5.378748 5.506126 25 C 6.509864 1.320299 1.352119 12.078717 4.057654 26 C 3.734605 7.966522 9.785625 4.820141 6.773426 27 C 2.820664 6.750758 8.845839 4.820468 5.595337 28 C 4.865381 8.866219 10.773831 3.501933 7.877972 29 C 4.202125 7.787412 9.924734 3.501710 6.886938 30 C 5.056142 8.789512 10.841477 2.586251 7.931272 31 C 6.448599 9.943058 12.020639 1.159574 9.251091 32 H 3.318618 4.916824 5.905592 10.905133 2.132806 33 H 3.018525 2.715311 4.196018 9.465866 2.150648 34 H 3.978308 3.295412 3.911178 11.034963 2.194117 35 H 2.728099 5.317585 7.084682 9.208040 2.809798 36 H 4.013431 5.452040 6.765692 10.960104 2.750837 37 H 3.219105 6.383888 7.831062 10.050978 3.485424 38 H 3.790429 2.022742 4.123669 9.717789 1.926986 39 H 5.191816 3.546967 4.890717 11.395424 2.708296 40 H 7.568833 5.763590 5.187845 15.011327 4.704377 41 H 7.498620 5.172438 5.592279 13.846253 4.699438 42 H 6.387244 3.221638 2.148650 13.042092 3.915853 43 H 3.348734 7.281972 8.627152 7.722345 5.747012 44 H 7.239871 2.096559 2.144287 12.326658 4.891219 45 H 4.094969 8.303433 9.956613 5.620073 7.044589 46 H 2.439095 6.067934 8.220758 5.636900 4.840031 47 H 5.828573 9.780516 11.619269 3.483846 8.844202 48 H 4.828670 7.987632 10.190090 3.483534 7.230829 11 12 13 14 15 11 C 0.000000 12 C 2.538276 0.000000 13 C 2.516121 2.524394 0.000000 14 C 1.526016 3.890852 3.054010 0.000000 15 C 1.500162 2.876505 3.848268 2.482254 0.000000 16 C 3.166278 3.065148 1.390058 3.838594 4.484042 17 C 3.538532 3.649034 1.392207 3.573183 4.871473 18 C 3.660008 4.401072 5.861167 4.259255 2.213814 19 C 4.436981 4.368962 2.443194 4.849794 5.816367 20 C 4.712589 4.803900 2.431752 4.633065 6.126365 21 C 4.793266 2.523242 3.432193 5.994422 5.377005 22 C 3.901931 4.473830 6.137233 4.769725 2.429266 23 C 5.049947 5.066275 2.783864 5.155742 6.497179 24 C 4.919922 5.544823 6.994134 5.289982 3.574092 25 C 5.581894 3.464059 3.998270 6.491639 6.157174 26 C 6.148158 6.641972 8.275856 6.582213 4.716051 27 C 5.193924 5.856801 7.018461 5.293060 4.109248 28 C 7.334854 7.787556 9.377961 7.640697 5.960129 29 C 6.552313 7.127324 8.284434 6.557484 5.490955 30 C 7.512509 8.004026 9.386109 7.633867 6.288034 31 C 8.884216 9.333597 10.683978 8.931739 7.696454 32 H 1.090410 2.802034 2.632180 2.152568 2.108892 33 H 2.846996 1.088497 3.443980 4.169453 2.625630 34 H 2.715794 1.085477 2.893244 4.193736 3.015360 35 H 2.153254 4.161432 3.517027 1.086995 2.720450 36 H 2.163790 4.222167 2.678623 1.088683 3.432373 37 H 2.157602 4.687470 3.994299 1.088448 2.727164 38 H 3.217883 2.428082 2.676730 3.756311 3.736719 39 H 3.718470 3.897174 2.125198 3.561226 4.885830 40 H 5.153877 5.039867 3.415772 5.640478 6.466072 41 H 5.587765 5.716838 3.414000 5.323784 6.974831 42 H 4.944726 2.859080 3.758425 6.230468 5.516978 43 H 4.933375 5.329902 7.130593 5.814586 3.485183 44 H 6.436077 4.443705 4.779870 7.212157 7.011221 45 H 6.334663 6.773190 8.533440 6.910987 4.843342 46 H 4.540150 5.301808 6.187210 4.506262 3.702328 47 H 8.272179 8.666186 10.353234 8.623823 6.853528 48 H 7.012333 7.592219 8.541553 6.864661 6.119758 16 17 18 19 20 16 C 0.000000 17 C 2.366274 0.000000 18 C 6.619034 6.743658 0.000000 19 C 1.380350 2.780327 7.973318 0.000000 20 C 2.749455 1.388173 8.081405 2.420981 0.000000 21 C 3.410952 4.182110 6.837007 4.138417 4.803955 22 C 6.631845 7.218652 1.368581 7.985824 8.492444 23 C 2.357773 2.379777 8.595399 1.383271 1.382082 24 C 7.888219 7.715417 1.466497 9.231530 9.083703 25 C 4.525842 4.135296 7.347751 5.119610 4.765886 26 C 9.090136 9.062555 2.502853 10.451067 10.430071 27 C 8.092462 7.500867 2.474475 9.379754 8.865035 28 C 10.282504 10.052040 3.768516 11.633362 11.429457 29 C 9.408356 8.663618 3.750611 10.677100 10.014781 30 C 10.429856 9.878071 4.258802 11.740753 11.245826 31 C 11.772765 11.092750 5.685459 13.067612 12.448331 32 H 2.762511 3.831069 4.305352 3.980806 4.797322 33 H 4.117831 4.453438 3.631473 5.440120 5.703983 34 H 2.948164 4.200711 4.651659 4.234450 5.202654 35 H 4.557488 3.782322 4.045261 5.572660 4.940360 36 H 3.380820 2.936856 5.318461 4.155768 3.786756 37 H 4.559819 4.568878 4.300746 5.513340 5.517291 38 H 3.949194 2.842182 4.895815 4.994588 4.150749 39 H 3.343331 1.079621 6.517613 3.859906 2.142434 40 H 2.146503 3.859161 8.638092 1.078887 3.402940 41 H 3.828933 2.159408 8.837485 3.391526 1.079593 42 H 3.353579 4.695468 7.066282 4.017777 5.210559 43 H 7.544198 8.250283 2.210310 8.889865 9.512499 44 H 5.393349 4.648205 8.085638 5.858481 5.160360 45 H 9.206107 9.448414 2.733132 10.574057 10.794098 46 H 7.339184 6.553582 2.660361 8.577809 7.902029 47 H 11.206772 11.074430 4.640878 12.568390 12.452191 48 H 9.751135 8.751592 4.615185 10.961436 10.064468 21 22 23 24 25 21 C 0.000000 22 C 6.794580 0.000000 23 C 4.761426 8.801128 0.000000 24 C 7.897001 2.531792 9.738293 0.000000 25 C 2.087192 7.657330 5.202122 8.123202 0.000000 26 C 8.912034 3.017735 11.033345 1.399114 9.211163 27 C 8.143008 3.764976 9.692652 1.398731 8.033612 28 C 9.995614 4.397474 12.129861 2.417564 10.092351 29 C 9.314083 4.943839 10.918885 2.418326 9.025866 30 C 10.182078 5.202124 12.082438 2.792498 10.011563 31 C 11.437452 6.605329 13.347393 4.219174 11.125030 32 H 4.767327 4.221242 4.829637 5.677527 5.908298 33 H 3.238240 3.781098 6.088280 4.662743 3.880068 34 H 2.642303 4.406634 5.187400 5.938131 4.126741 35 H 6.316208 4.846666 5.701295 4.826435 6.494259 36 H 5.972406 5.788617 4.296457 6.344348 6.424825 37 H 6.863799 4.692712 5.909487 5.329462 7.510084 38 H 3.744394 5.590550 5.040063 5.600102 3.221369 39 H 4.667905 7.183009 3.362953 7.319145 4.212913 40 H 4.590197 8.503082 2.156423 9.959867 5.817812 41 H 5.634972 9.354038 2.137044 9.740909 5.273583 42 H 1.077114 6.822608 4.896026 8.239069 3.143602 43 H 7.510551 1.076283 9.768495 2.937853 8.441192 44 H 3.128074 8.504509 5.727127 8.733189 1.077063 45 H 8.999872 2.719122 11.276563 2.156636 9.517183 46 H 7.567359 4.027408 8.792805 2.139492 7.356100 47 H 10.826181 5.055284 13.115512 3.397026 10.980616 48 H 9.688394 5.882223 11.070265 3.398094 9.187957 26 27 28 29 30 26 C 0.000000 27 C 2.409095 0.000000 28 C 1.381126 2.782172 0.000000 29 C 2.782993 1.382010 2.421670 0.000000 30 C 2.404924 2.404244 1.399017 1.397783 0.000000 31 C 3.708785 3.708929 2.447011 2.446682 1.426677 32 H 6.798924 6.118388 8.060086 7.492802 8.367519 33 H 5.702948 5.017634 6.812991 6.248818 7.052819 34 H 6.926358 6.457402 8.164201 7.769406 8.540777 35 H 6.178786 4.575763 7.104302 5.757528 6.927791 36 H 7.654330 6.268984 8.695252 7.498570 8.630898 37 H 6.517439 5.458510 7.590769 6.699207 7.673541 38 H 6.893363 5.306224 7.759664 6.384652 7.541412 39 H 8.694883 6.927032 9.576574 7.997767 9.270390 40 H 11.122664 10.213510 12.353337 11.538148 12.548137 41 H 11.112812 9.389180 12.037411 10.459211 11.743955 42 H 9.189157 8.639007 10.351586 9.865147 10.663650 43 H 2.908081 4.307778 4.241072 5.305481 5.281290 44 H 9.823946 8.504201 10.603822 9.388829 10.407404 45 H 1.080621 3.394007 2.125332 3.863551 3.378813 46 H 3.383140 1.079584 3.861669 2.140834 3.386958 47 H 2.140117 3.862378 1.080218 3.399824 2.152151 48 H 3.863337 2.141622 3.399978 1.080356 2.150882 31 32 33 34 35 31 C 0.000000 32 H 9.764247 0.000000 33 H 8.371133 3.318626 0.000000 34 H 9.910806 2.561179 1.772613 0.000000 35 H 8.163239 3.051395 4.246437 4.686718 0.000000 36 H 9.900104 2.502385 4.719996 4.512771 1.770725 37 H 8.970853 2.478117 4.894917 4.821611 1.768287 38 H 8.714348 4.021780 2.545184 3.482324 3.454638 39 H 10.416943 4.278813 4.487999 4.651796 3.448871 40 H 13.901431 4.516182 6.118423 4.701593 6.455630 41 H 12.881975 5.766363 6.551580 6.204080 5.486743 42 H 11.964985 4.685951 3.630208 2.540511 6.708266 43 H 6.614180 5.154575 4.596352 5.166510 5.904799 44 H 11.433647 6.842563 4.767269 5.174721 7.103010 45 H 4.570258 6.834463 5.858423 6.893807 6.665233 46 H 4.584524 5.546375 4.580619 6.000861 3.685616 47 H 2.667771 8.937533 7.673738 8.976794 8.131891 48 H 2.667351 8.015418 6.768762 8.332202 5.953005 36 37 38 39 40 36 H 0.000000 37 H 1.767678 0.000000 38 H 3.935557 4.792842 0.000000 39 H 3.062279 4.609427 2.380730 0.000000 40 H 4.977124 6.181369 5.966349 4.938713 0.000000 41 H 4.436850 6.201848 4.705440 2.493247 4.286163 42 H 6.206881 6.988940 4.556944 5.337521 4.234211 43 H 6.830285 5.665712 6.565645 8.234462 9.341329 44 H 7.102163 8.264601 3.738221 4.568626 6.585420 45 H 7.989947 6.770257 7.381667 9.192339 11.158616 46 H 5.410877 4.802410 4.451721 5.925642 9.461401 47 H 9.690568 8.521921 8.767116 10.624947 13.251738 48 H 7.718403 7.075164 6.510580 7.982216 11.878164 41 42 43 44 45 41 H 0.000000 42 H 6.127806 0.000000 43 H 10.392916 7.469100 0.000000 44 H 5.467762 4.156336 9.292056 0.000000 45 H 11.550224 9.157749 2.244026 10.207056 0.000000 46 H 8.379050 8.122498 4.776648 7.799335 4.282110 47 H 13.082077 11.137336 4.688559 11.499657 2.448233 48 H 10.402886 10.324427 6.323719 9.442977 4.943874 46 47 48 46 H 0.000000 47 H 4.941885 0.000000 48 H 2.473586 4.291381 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900904 0.0620264 0.0603177 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3731276411 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3333117604 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125083.chk" B after Tr= 0.000000 -0.000003 0.000001 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1630. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 1329 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1630. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 3328 2931. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55927188 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 0.000000617 -0.000002880 -0.000001809 2 9 0.000000395 -0.000003346 -0.000000795 3 9 0.000000036 0.000000016 -0.000000583 4 8 -0.000000313 0.000001422 0.000000640 5 7 -0.000000557 -0.000001874 0.000003122 6 7 0.000000182 0.000000284 -0.000001500 7 7 -0.000001062 -0.000000261 0.000003959 8 7 -0.000001004 -0.000002164 0.000005023 9 7 -0.000000328 0.000004701 0.000000369 10 6 -0.000000036 -0.000000236 0.000000142 11 6 0.000000543 -0.000000841 -0.000001906 12 6 -0.000000080 -0.000001955 0.000001356 13 6 0.000000132 -0.000000202 -0.000000014 14 6 0.000000585 0.000001128 -0.000003006 15 6 0.000000562 -0.000001270 -0.000001869 16 6 0.000000365 -0.000001624 -0.000000661 17 6 -0.000000154 0.000001415 0.000000122 18 6 0.000000387 -0.000000494 -0.000001389 19 6 0.000000081 -0.000001713 -0.000000796 20 6 -0.000000027 0.000001542 -0.000000021 21 6 -0.000000523 -0.000002862 0.000003568 22 6 0.000000462 -0.000002806 -0.000001708 23 6 0.000000192 -0.000000072 -0.000000167 24 6 0.000000062 0.000000557 -0.000001076 25 6 -0.000000964 -0.000000310 0.000005093 26 6 0.000000201 -0.000000230 -0.000001003 27 6 -0.000000008 0.000002296 -0.000000367 28 6 0.000000163 0.000000938 -0.000000900 29 6 -0.000000053 0.000003459 -0.000000256 30 6 -0.000000068 0.000002637 -0.000000174 31 6 -0.000000505 0.000004030 0.000000129 32 1 0.000000628 -0.000001788 -0.000002345 33 1 -0.000000230 -0.000001636 0.000001613 34 1 0.000000075 -0.000003143 0.000000837 35 1 0.000000405 0.000002183 -0.000002609 36 1 0.000000600 0.000001329 -0.000003192 37 1 0.000000915 0.000000710 -0.000004429 38 1 -0.000000468 0.000001423 0.000001884 39 1 -0.000000269 0.000002613 0.000000439 40 1 0.000000446 -0.000002901 -0.000001005 41 1 -0.000000227 0.000002766 0.000000247 42 1 -0.000000355 -0.000004232 0.000003009 43 1 0.000000580 -0.000003490 -0.000001670 44 1 -0.000001407 0.000000473 0.000006211 45 1 0.000000395 -0.000001635 -0.000001343 46 1 -0.000000127 0.000002869 -0.000000587 47 1 0.000000113 0.000000321 -0.000000717 48 1 -0.000000357 0.000004851 0.000000132 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006211 RMS 0.000001823 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 0.000000063 Search for a local minimum. Step number 127 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 127 DE= 2.14D-11 DEPred=-3.02D-11 R=-7.07D-01 Trust test=-7.07D-01 RLast= 1.98D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00126 0.00306 0.00344 0.00387 0.00638 Eigenvalues --- 0.00868 0.00988 0.01310 0.01502 0.01607 Eigenvalues --- 0.01813 0.01876 0.01977 0.02123 0.02134 Eigenvalues --- 0.02181 0.02187 0.02202 0.02233 0.02238 Eigenvalues --- 0.02245 0.02252 0.02256 0.02287 0.02299 Eigenvalues --- 0.02308 0.02317 0.02321 0.02335 0.02515 Eigenvalues --- 0.02547 0.02669 0.03242 0.03330 0.04063 Eigenvalues --- 0.04783 0.04960 0.05239 0.05476 0.05671 Eigenvalues --- 0.05744 0.05760 0.06049 0.06625 0.06822 Eigenvalues --- 0.07599 0.08355 0.08612 0.09401 0.12496 Eigenvalues --- 0.14582 0.15323 0.15499 0.15991 0.15997 Eigenvalues --- 0.16000 0.16004 0.16007 0.16016 0.16023 Eigenvalues --- 0.16027 0.16081 0.16112 0.16591 0.17423 Eigenvalues --- 0.18146 0.20153 0.20689 0.21856 0.22190 Eigenvalues --- 0.22417 0.22814 0.23138 0.23990 0.24125 Eigenvalues --- 0.24287 0.24739 0.24809 0.24974 0.25059 Eigenvalues --- 0.25245 0.25898 0.26757 0.27123 0.28000 Eigenvalues --- 0.28690 0.29508 0.30093 0.30839 0.32394 Eigenvalues --- 0.33315 0.33824 0.34246 0.34812 0.34972 Eigenvalues --- 0.35037 0.35059 0.35367 0.35551 0.35886 Eigenvalues --- 0.35940 0.35949 0.36000 0.36028 0.36068 Eigenvalues --- 0.36153 0.36387 0.36525 0.36555 0.37070 Eigenvalues --- 0.37583 0.41806 0.42511 0.42752 0.43109 Eigenvalues --- 0.43554 0.44859 0.45487 0.46501 0.47046 Eigenvalues --- 0.47292 0.47533 0.48047 0.48336 0.48462 Eigenvalues --- 0.48700 0.49898 0.50500 0.51439 0.52873 Eigenvalues --- 0.53526 0.53930 0.56300 0.57038 0.62000 Eigenvalues --- 0.65259 0.66775 1.28772 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-5.51290681D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.63658 0.36342 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002239 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29424 0.00000 0.00000 0.00000 0.00000 3.29424 R2 3.23197 -0.00000 0.00000 -0.00000 -0.00000 3.23197 R3 2.55482 0.00000 0.00000 0.00000 0.00000 2.55482 R4 2.53272 0.00000 0.00000 0.00000 0.00000 2.53272 R5 2.65782 -0.00000 0.00000 -0.00000 0.00000 2.65782 R6 1.83609 -0.00000 -0.00000 -0.00000 -0.00000 1.83609 R7 2.55153 0.00000 0.00000 0.00000 0.00000 2.55153 R8 2.73095 0.00000 0.00000 0.00000 0.00000 2.73095 R9 2.53005 -0.00000 -0.00000 0.00000 -0.00000 2.53005 R10 2.44772 -0.00000 -0.00000 -0.00000 -0.00000 2.44772 R11 2.59991 -0.00000 -0.00000 0.00000 -0.00000 2.59991 R12 2.49500 0.00000 -0.00000 -0.00000 -0.00000 2.49500 R13 2.49655 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3.13805 D97 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D98 -0.00092 0.00000 -0.00000 0.00000 0.00000 -0.00092 D99 -0.00202 -0.00000 -0.00000 0.00000 -0.00000 -0.00202 D100 3.14057 -0.00000 -0.00000 -0.00000 -0.00000 3.14057 D101 -3.13963 -0.00000 0.00000 -0.00000 0.00000 -3.13963 D102 0.00728 -0.00000 0.00000 -0.00000 0.00000 0.00728 D103 0.00226 -0.00000 0.00000 -0.00000 0.00000 0.00227 D104 -3.13402 0.00000 0.00000 0.00000 0.00000 -3.13401 D105 3.14047 0.00000 -0.00000 0.00000 -0.00000 3.14047 D106 0.00048 0.00000 -0.00000 0.00000 -0.00000 0.00048 D107 -0.00142 -0.00000 -0.00000 0.00000 -0.00000 -0.00142 D108 -3.14141 0.00000 -0.00000 -0.00000 -0.00000 -3.14141 D109 -0.00169 0.00000 -0.00000 -0.00000 -0.00000 -0.00169 D110 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D111 3.13467 -0.00000 -0.00000 -0.00000 -0.00000 3.13466 D112 -0.00406 -0.00000 -0.00000 0.00000 -0.00000 -0.00406 D113 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 D114 -3.14099 0.00000 0.00000 -0.00000 0.00000 -3.14099 D115 3.13998 0.00000 0.00000 0.00000 0.00000 3.13998 D116 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00024 -0.00000 -0.00000 -0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13898 -0.00000 -0.00000 -0.00000 -0.00000 3.13898 D120 -0.00120 -0.00000 -0.00000 0.00000 -0.00000 -0.00120 D121 0.00059 -0.00000 0.00000 0.00000 0.00000 0.00059 D122 3.14076 -0.00000 -0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D124 -0.00142 -0.00000 -0.00000 -0.00000 -0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000147 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.157718D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746893 -1.564129 2.599595 2 9 0 -3.557588 -0.955821 1.729732 3 9 0 -6.923197 -0.957230 -1.512982 4 8 0 -0.782842 0.323489 -1.210053 5 7 0 -2.190906 1.985914 0.815893 6 7 0 1.565312 -1.041174 0.233474 7 7 0 -1.983122 2.729349 -0.291898 8 7 0 -3.806834 3.454472 0.811463 9 7 0 8.667545 0.760202 -1.745539 10 6 0 -1.504056 -0.181385 -0.113205 11 6 0 -0.862953 -1.542766 0.272712 12 6 0 -1.381220 0.814030 1.059962 13 6 0 -2.968625 -0.393987 -0.487100 14 6 0 -0.774572 -2.470490 -0.935692 15 6 0 0.493556 -1.360722 0.886902 16 6 0 -3.929621 -0.773403 0.442841 17 6 0 -3.407217 -0.212890 -1.795948 18 6 0 2.658498 -0.932429 1.061716 19 6 0 -5.260531 -0.969399 0.133597 20 6 0 -4.733930 -0.399037 -2.159551 21 6 0 -3.286717 2.421433 1.449947 22 6 0 2.399189 -1.179553 2.382587 23 6 0 -5.637090 -0.774504 -1.183088 24 6 0 3.955959 -0.572926 0.480366 25 6 0 -2.977233 3.597039 -0.246678 26 6 0 5.120935 -0.527758 1.253872 27 6 0 4.037548 -0.266584 -0.881965 28 6 0 6.333088 -0.184559 0.687827 29 6 0 5.244996 0.077232 -1.459731 30 6 0 6.401471 0.120415 -0.675831 31 6 0 7.651561 0.473539 -1.265734 32 1 0 -1.516165 -1.984544 1.025799 33 1 0 -0.338951 1.115953 1.145654 34 1 0 -1.705547 0.376905 1.999107 35 1 0 -0.101740 -2.047462 -1.677247 36 1 0 -1.756313 -2.606964 -1.386016 37 1 0 -0.393778 -3.444127 -0.632795 38 1 0 -1.027187 1.259520 -1.300499 39 1 0 -2.679518 0.075301 -2.539575 40 1 0 -5.971721 -1.259400 0.891294 41 1 0 -5.066863 -0.257677 -3.176750 42 1 0 -3.654085 1.967708 2.355126 43 1 0 3.073911 -1.158351 3.220850 44 1 0 -3.099295 4.356416 -1.000677 45 1 0 5.085758 -0.766895 2.307114 46 1 0 3.138018 -0.301563 -1.477888 47 1 0 7.227688 -0.153324 1.292464 48 1 0 5.299089 0.312952 -2.512670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433425 0.000000 3 F 8.724213 4.673598 0.000000 4 O 4.518475 4.240069 6.279806 0.000000 5 N 4.941160 3.369974 6.039894 2.975022 0.000000 6 N 2.557699 5.337619 8.666714 3.075695 4.859181 7 N 5.852151 4.488475 6.283808 2.841099 1.350211 8 N 7.008581 4.511766 5.880296 4.799386 2.183554 9 N 9.328421 12.824824 15.686774 9.475615 11.223603 10 C 3.786561 2.865861 5.650521 1.406457 2.456048 11 C 2.829566 3.119049 6.344928 2.384935 3.809210 12 C 3.543300 2.884015 6.361675 2.398260 1.445155 13 C 4.970111 2.361542 4.124113 2.411448 2.822511 14 C 3.954061 4.140518 6.358365 2.807430 4.993354 15 C 1.743236 4.157653 7.805797 2.977076 4.290845 16 C 5.210242 1.351953 3.580576 3.719872 3.282701 17 C 6.197038 3.606242 3.605027 2.741956 3.624343 18 C 2.533447 6.251921 9.921621 4.310578 5.665145 19 C 6.521043 2.334063 2.340048 4.850428 4.315321 20 C 7.351621 4.101258 2.350004 4.127310 4.583473 21 C 5.785880 3.399632 5.780855 4.212643 1.338844 22 C 1.710285 5.996621 10.106026 5.029067 5.791690 23 C 7.462402 3.583536 1.340257 4.976950 4.846856 24 C 3.971363 7.626330 11.066939 5.110510 6.666647 25 C 6.971948 4.997154 6.157558 4.057040 2.084010 26 C 4.692257 8.702093 12.365315 6.453691 7.744248 27 C 4.963194 8.061148 11.000595 4.867442 6.837405 28 C 6.063304 9.975264 13.459928 7.382176 8.796922 29 C 6.277350 9.419414 12.212201 6.038030 8.007132 30 C 6.748360 10.301838 13.394361 7.207009 8.918199 31 C 8.171126 11.690205 14.646904 8.435921 10.173230 32 H 2.788372 2.391903 6.061087 3.296030 4.032849 33 H 3.236640 3.872082 7.397211 2.524756 2.072514 34 H 3.184755 2.297559 6.429506 3.339602 2.055353 35 H 4.386931 4.974140 6.909982 2.510693 5.181552 36 H 4.820647 3.959640 5.425351 3.092922 5.111927 37 H 3.909459 4.667215 7.042208 3.831388 5.900315 38 H 5.131383 4.526916 6.302543 0.971617 2.522103 39 H 6.390548 4.478974 4.486515 2.329508 3.892088 40 H 6.939087 2.573554 2.603296 5.817702 4.983203 41 H 8.298960 5.180626 2.589107 4.749577 5.407959 42 H 5.648207 2.991229 5.848471 4.863948 2.123785 43 H 2.442464 6.800090 11.063082 6.058325 6.586996 44 H 7.925149 5.990412 6.566545 4.655566 3.121599 45 H 4.421185 8.664669 12.603347 6.928194 7.921586 46 H 4.892589 7.453054 10.082617 3.979393 6.236298 47 H 6.760153 10.823926 14.448679 8.405863 9.670231 48 H 7.097970 9.901944 12.328707 6.219872 8.365295 6 7 8 9 10 6 N 0.000000 7 N 5.204252 0.000000 8 N 7.028859 2.251474 0.000000 9 N 7.589675 10.928280 13.015663 0.000000 10 C 3.206313 2.955301 4.401960 10.344688 0.000000 11 C 2.479839 4.452474 5.824867 10.010364 1.553481 12 C 3.578675 2.420384 3.594063 10.433188 1.543458 13 C 4.636234 3.280937 4.147228 11.760794 1.526420 14 C 2.980763 5.377117 6.881304 10.012332 2.539416 15 C 1.295276 4.924651 6.456404 8.845460 2.526165 16 C 5.505436 4.074060 4.245690 12.877482 2.557936 17 C 5.434211 3.598192 4.517503 12.114014 2.540598 18 C 1.375815 6.065107 7.817164 6.845021 4.389917 19 C 6.826951 4.960160 4.705675 14.160296 3.846164 20 C 6.769000 4.565289 4.953379 13.457889 3.829750 21 C 6.083719 2.197316 1.321118 12.484999 3.520794 22 C 2.309369 6.452676 7.902996 7.752184 4.739266 23 C 7.345226 5.140300 5.021187 14.397716 4.310267 24 C 2.448552 6.839158 8.751600 5.378748 5.506124 25 C 6.509861 1.320299 1.352119 12.078704 4.057654 26 C 3.734603 7.966541 9.785649 4.820140 6.773432 27 C 2.820664 6.750723 8.845807 4.820469 5.595322 28 C 4.865380 8.866232 10.773851 3.501932 7.877976 29 C 4.202124 7.787377 9.924701 3.501710 6.886924 30 C 5.056141 8.789502 10.841470 2.586251 7.931267 31 C 6.448597 9.943046 12.020629 1.159574 9.251085 32 H 3.318618 4.916824 5.905591 10.905131 2.132806 33 H 3.018523 2.715309 4.196019 9.465860 2.150647 34 H 3.978307 3.295412 3.911179 11.034959 2.194117 35 H 2.728100 5.317585 7.084679 9.208040 2.809797 36 H 4.013432 5.452043 6.765690 10.960103 2.750839 37 H 3.219105 6.383889 7.831061 10.050978 3.485424 38 H 3.790424 2.022742 4.123668 9.717778 1.926987 39 H 5.191811 3.546969 4.890716 11.395412 2.708296 40 H 7.568832 5.763591 5.187842 15.011322 4.704377 41 H 7.498615 5.172441 5.592277 13.846241 4.699438 42 H 6.387243 3.221637 2.148650 13.042089 3.915850 43 H 3.348734 7.281977 8.627163 7.722344 5.747015 44 H 7.239867 2.096559 2.144287 12.326642 4.891220 45 H 4.094967 8.303472 9.956661 5.620073 7.044602 46 H 2.439096 6.067872 8.220699 5.636901 4.840006 47 H 5.828571 9.780544 11.619305 3.483845 8.844211 48 H 4.828670 7.987578 10.190037 3.483535 7.230808 11 12 13 14 15 11 C 0.000000 12 C 2.538276 0.000000 13 C 2.516121 2.524393 0.000000 14 C 1.526016 3.890852 3.054009 0.000000 15 C 1.500162 2.876505 3.848267 2.482254 0.000000 16 C 3.166278 3.065148 1.390058 3.838593 4.484042 17 C 3.538531 3.649034 1.392207 3.573181 4.871472 18 C 3.660008 4.401073 5.861166 4.259254 2.213813 19 C 4.436981 4.368962 2.443194 4.849792 5.816367 20 C 4.712588 4.803900 2.431752 4.633063 6.126363 21 C 4.793265 2.523243 3.432190 5.994419 5.377006 22 C 3.901931 4.473835 6.137235 4.769723 2.429266 23 C 5.049947 5.066275 2.783863 5.155740 6.497179 24 C 4.919921 5.544822 6.994131 5.289980 3.574091 25 C 5.581894 3.464060 3.998271 6.491639 6.157174 26 C 6.148156 6.641988 8.275860 6.582203 4.716050 27 C 5.193922 5.856779 7.018448 5.293070 4.109247 28 C 7.334852 7.787568 9.377963 7.640689 5.960128 29 C 6.552312 7.127304 8.284421 6.557492 5.490954 30 C 7.512507 8.004021 9.386103 7.633866 6.288033 31 C 8.884213 9.333591 10.683970 8.931738 7.696453 32 H 1.090410 2.802034 2.632181 2.152568 2.108892 33 H 2.846996 1.088497 3.443979 4.169453 2.625631 34 H 2.715795 1.085477 2.893245 4.193736 3.015362 35 H 2.153254 4.161432 3.517024 1.086995 2.720450 36 H 2.163790 4.222168 2.678622 1.088683 3.432373 37 H 2.157602 4.687470 3.994299 1.088448 2.727163 38 H 3.217883 2.428081 2.676730 3.756311 3.736717 39 H 3.718469 3.897174 2.125198 3.561224 4.885828 40 H 5.153877 5.039867 3.415772 5.640477 6.466073 41 H 5.587764 5.716839 3.414000 5.323781 6.974829 42 H 4.944723 2.859080 3.758419 6.230464 5.516979 43 H 4.933375 5.329908 7.130596 5.814583 3.485183 44 H 6.436078 4.443705 4.779871 7.212158 7.011221 45 H 6.334661 6.773220 8.533451 6.910969 4.843341 46 H 4.540149 5.301768 6.187188 4.506282 3.702327 47 H 8.272177 8.666206 10.353240 8.623810 6.853526 48 H 7.012332 7.592187 8.541533 6.864675 6.119757 16 17 18 19 20 16 C 0.000000 17 C 2.366274 0.000000 18 C 6.619035 6.743655 0.000000 19 C 1.380350 2.780327 7.973318 0.000000 20 C 2.749455 1.388173 8.081402 2.420981 0.000000 21 C 3.410947 4.182106 6.837010 4.138413 4.803951 22 C 6.631849 7.218653 1.368581 7.985827 8.492444 23 C 2.357773 2.379777 8.595398 1.383271 1.382083 24 C 7.888217 7.715413 1.466497 9.231529 9.083698 25 C 4.525842 4.135298 7.347751 5.119611 4.765888 26 C 9.090142 9.062556 2.502853 10.451072 10.430071 27 C 8.092451 7.500852 2.474474 9.379744 8.865021 28 C 10.282508 10.052039 3.768516 11.633364 11.429456 29 C 9.408345 8.663602 3.750610 10.677089 10.014766 30 C 10.429852 9.878062 4.258802 11.740748 11.245817 31 C 11.772760 11.092740 5.685459 13.067606 12.448321 32 H 2.762513 3.831069 4.305352 3.980807 4.797322 33 H 4.117830 4.453438 3.631475 5.440120 5.703983 34 H 2.948165 4.200712 4.651661 4.234451 5.202655 35 H 4.557485 3.782317 4.045260 5.572656 4.940355 36 H 3.380819 2.936855 5.318460 4.155766 3.786754 37 H 4.559820 4.568877 4.300743 5.513341 5.517290 38 H 3.949194 2.842183 4.895812 4.994588 4.150749 39 H 3.343331 1.079621 6.517610 3.859906 2.142434 40 H 2.146503 3.859162 8.638093 1.078886 3.402940 41 H 3.828933 2.159408 8.837482 3.391526 1.079593 42 H 3.353572 4.695462 7.066287 4.017768 5.210552 43 H 7.544203 8.250284 2.210310 8.889869 9.512500 44 H 5.393350 4.648208 8.085637 5.858483 5.160364 45 H 9.206119 9.448421 2.733132 10.574067 10.794104 46 H 7.339166 6.553558 2.660360 8.577792 7.902008 47 H 11.206780 11.074432 4.640878 12.568396 12.452192 48 H 9.751118 8.751570 4.615184 10.961420 10.064447 21 22 23 24 25 21 C 0.000000 22 C 6.794590 0.000000 23 C 4.761422 8.801130 0.000000 24 C 7.897001 2.531792 9.738290 0.000000 25 C 2.087192 7.657335 5.202124 8.123198 0.000000 26 C 8.912059 3.017736 11.033347 1.399114 9.211185 27 C 8.142980 3.764975 9.692640 1.398731 8.033576 28 C 9.995634 4.397475 12.129861 2.417564 10.092367 29 C 9.314056 4.943838 10.918872 2.418326 9.025829 30 C 10.182073 5.202124 12.082431 2.792498 10.011552 31 C 11.437445 6.605329 13.347385 4.219174 11.125017 32 H 4.767326 4.221242 4.829638 5.677526 5.908299 33 H 3.238241 3.781105 6.088279 4.662742 3.880067 34 H 2.642304 4.406640 5.187402 5.938131 4.126742 35 H 6.316205 4.846665 5.701290 4.826435 6.494258 36 H 5.972403 5.788615 4.296455 6.344347 6.424827 37 H 6.863797 4.692706 5.909487 5.329459 7.510084 38 H 3.744392 5.590550 5.040063 5.600097 3.221368 39 H 4.667903 7.183008 3.362953 7.319139 4.212915 40 H 4.590193 8.503086 2.156423 9.959866 5.817812 41 H 5.634968 9.354037 2.137044 9.740903 5.273586 42 H 1.077114 6.822619 4.896018 8.239072 3.143602 43 H 7.510562 1.076283 9.768498 2.937854 8.441199 44 H 3.128074 8.504514 5.727130 8.733184 1.077063 45 H 8.999917 2.719124 11.276570 2.156636 9.517227 46 H 7.567308 4.027406 8.792786 2.139492 7.356037 47 H 10.826214 5.055286 13.115515 3.397026 10.980647 48 H 9.688349 5.882221 11.070246 3.398094 9.187898 26 27 28 29 30 26 C 0.000000 27 C 2.409095 0.000000 28 C 1.381126 2.782172 0.000000 29 C 2.782993 1.382010 2.421670 0.000000 30 C 2.404923 2.404244 1.399017 1.397783 0.000000 31 C 3.708784 3.708928 2.447011 2.446681 1.426677 32 H 6.798922 6.118389 8.060084 7.492802 8.367518 33 H 5.702968 5.017608 6.813005 6.248794 7.052814 34 H 6.926373 6.457384 8.164212 7.769390 8.540774 35 H 6.178777 4.575774 7.104294 5.757536 6.927790 36 H 7.654321 6.268992 8.695244 7.498577 8.630897 37 H 6.517421 5.458527 7.590754 6.699221 7.673540 38 H 6.893372 5.306196 7.759669 6.384625 7.541401 39 H 8.694883 6.927015 9.576572 7.997749 9.270380 40 H 11.122669 10.213501 12.353340 11.538139 12.548133 41 H 11.112811 9.389165 12.037408 10.459194 11.743944 42 H 9.189183 8.638984 10.351607 9.865124 10.663648 43 H 2.908084 4.307777 4.241075 5.305480 5.281290 44 H 9.823967 8.504162 10.603837 9.388788 10.407391 45 H 1.080621 3.394007 2.125333 3.863551 3.378814 46 H 3.383140 1.079584 3.861669 2.140834 3.386958 47 H 2.140117 3.862378 1.080218 3.399824 2.152151 48 H 3.863337 2.141622 3.399978 1.080356 2.150882 31 32 33 34 35 31 C 0.000000 32 H 9.764246 0.000000 33 H 8.371127 3.318626 0.000000 34 H 9.910802 2.561179 1.772614 0.000000 35 H 8.163239 3.051395 4.246437 4.686719 0.000000 36 H 9.900104 2.502384 4.719998 4.512772 1.770725 37 H 8.970853 2.478118 4.894918 4.821612 1.768287 38 H 8.714336 4.021780 2.545181 3.482324 3.454637 39 H 10.416932 4.278814 4.487998 4.651798 3.448865 40 H 13.901427 4.516183 6.118423 4.701594 6.455627 41 H 12.881963 5.766363 6.551579 6.204082 5.486737 42 H 11.964982 4.685948 3.630210 2.540512 6.708261 43 H 6.614180 5.154575 4.596360 5.166516 5.904798 44 H 11.433631 6.842564 4.767268 5.174722 7.103009 45 H 4.570258 6.834459 5.858461 6.893836 6.665217 46 H 4.584524 5.546376 4.580571 6.000828 3.685639 47 H 2.667771 8.937530 7.673763 8.976814 8.131879 48 H 2.667351 8.015419 6.768725 8.332176 5.953019 36 37 38 39 40 36 H 0.000000 37 H 1.767678 0.000000 38 H 3.935560 4.792842 0.000000 39 H 3.062279 4.609425 2.380731 0.000000 40 H 4.977121 6.181370 5.966349 4.938713 0.000000 41 H 4.436848 6.201846 4.705441 2.493247 4.286163 42 H 6.206876 6.988937 4.556941 5.337517 4.234202 43 H 6.830282 5.665706 6.565646 8.234461 9.341334 44 H 7.102166 8.264602 3.738220 4.568629 6.585421 45 H 7.989931 6.770226 7.381689 9.192345 11.158627 46 H 5.410895 4.802444 4.451672 5.925617 9.461386 47 H 9.690556 8.521898 8.767129 10.624949 13.251745 48 H 7.718416 7.075189 6.510540 7.982191 11.878149 41 42 43 44 45 41 H 0.000000 42 H 6.127800 0.000000 43 H 10.392916 7.469113 0.000000 44 H 5.467766 4.156336 9.292063 0.000000 45 H 11.550228 9.157795 2.244032 10.207100 0.000000 46 H 8.379029 8.122453 4.776645 7.799268 4.282110 47 H 13.082077 11.137370 4.688562 11.499689 2.448234 48 H 10.402864 10.324388 6.323717 9.442912 4.943874 46 47 48 46 H 0.000000 47 H 4.941885 0.000000 48 H 2.473587 4.291381 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900902 0.0620265 0.0603177 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3734863777 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3336704899 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125083.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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2092. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3632 238. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2092. Iteration 1 A^-1*A deviation from orthogonality is 2.75D-15 for 1295 811. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55927188 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 0.000000693 -0.000003222 -0.000002077 2 9 0.000000385 -0.000003320 -0.000000863 3 9 0.000000059 0.000000018 -0.000000546 4 8 -0.000000233 0.000001414 0.000000637 5 7 -0.000000615 -0.000001675 0.000002969 6 7 0.000000266 0.000000170 -0.000001465 7 7 -0.000000865 -0.000000333 0.000004135 8 7 -0.000001026 -0.000002102 0.000005101 9 7 -0.000000455 0.000004784 0.000000401 10 6 -0.000000055 -0.000000283 0.000000061 11 6 0.000000448 -0.000000611 -0.000001862 12 6 -0.000000213 -0.000001722 0.000001348 13 6 -0.000000024 -0.000000246 -0.000000149 14 6 0.000000592 0.000001022 -0.000003088 15 6 0.000000372 -0.000001109 -0.000001657 16 6 0.000000328 -0.000001702 -0.000000600 17 6 -0.000000057 0.000001402 0.000000263 18 6 0.000000387 -0.000000686 -0.000001234 19 6 0.000000272 -0.000001698 -0.000000662 20 6 -0.000000091 0.000001524 -0.000000016 21 6 -0.000000336 -0.000003041 0.000003583 22 6 0.000000494 -0.000002496 -0.000001642 23 6 0.000000100 -0.000000052 -0.000000364 24 6 0.000000163 0.000000493 -0.000000996 25 6 -0.000001066 -0.000000460 0.000005077 26 6 0.000000274 -0.000000196 -0.000001006 27 6 -0.000000040 0.000002315 -0.000000596 28 6 0.000000077 0.000000895 -0.000000648 29 6 -0.000000196 0.000003431 -0.000000273 30 6 -0.000000181 0.000002703 -0.000000218 31 6 -0.000000115 0.000003923 -0.000000006 32 1 0.000000647 -0.000001803 -0.000002380 33 1 -0.000000257 -0.000001644 0.000001649 34 1 0.000000064 -0.000003148 0.000000760 35 1 0.000000407 0.000002195 -0.000002587 36 1 0.000000600 0.000001336 -0.000003183 37 1 0.000000907 0.000000715 -0.000004420 38 1 -0.000000483 0.000001412 0.000001876 39 1 -0.000000289 0.000002605 0.000000464 40 1 0.000000407 -0.000002907 -0.000001013 41 1 -0.000000246 0.000002773 0.000000230 42 1 -0.000000396 -0.000004174 0.000003062 43 1 0.000000579 -0.000003416 -0.000001708 44 1 -0.000001381 0.000000465 0.000006196 45 1 0.000000391 -0.000001607 -0.000001343 46 1 -0.000000086 0.000002850 -0.000000559 47 1 0.000000129 0.000000356 -0.000000721 48 1 -0.000000335 0.000004850 0.000000072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006196 RMS 0.000001820 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 0.000000031 Search for a local minimum. Step number 128 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 128 DE= 2.59D-11 DEPred=-1.16D-11 R=-2.24D+00 Trust test=-2.24D+00 RLast= 7.20D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00126 0.00306 0.00344 0.00387 0.00638 Eigenvalues --- 0.00868 0.00988 0.01310 0.01502 0.01607 Eigenvalues --- 0.01813 0.01876 0.01977 0.02123 0.02134 Eigenvalues --- 0.02181 0.02187 0.02202 0.02233 0.02238 Eigenvalues --- 0.02245 0.02252 0.02256 0.02287 0.02299 Eigenvalues --- 0.02308 0.02317 0.02321 0.02335 0.02515 Eigenvalues --- 0.02547 0.02669 0.03242 0.03330 0.04063 Eigenvalues --- 0.04783 0.04960 0.05239 0.05476 0.05671 Eigenvalues --- 0.05744 0.05760 0.06049 0.06625 0.06822 Eigenvalues --- 0.07599 0.08355 0.08612 0.09401 0.12496 Eigenvalues --- 0.14582 0.15323 0.15499 0.15991 0.15997 Eigenvalues --- 0.16000 0.16004 0.16007 0.16016 0.16023 Eigenvalues --- 0.16027 0.16081 0.16112 0.16591 0.17423 Eigenvalues --- 0.18146 0.20153 0.20689 0.21856 0.22190 Eigenvalues --- 0.22417 0.22814 0.23138 0.23990 0.24125 Eigenvalues --- 0.24287 0.24739 0.24809 0.24974 0.25059 Eigenvalues --- 0.25245 0.25898 0.26757 0.27123 0.28000 Eigenvalues --- 0.28690 0.29508 0.30093 0.30839 0.32394 Eigenvalues --- 0.33315 0.33824 0.34246 0.34812 0.34972 Eigenvalues --- 0.35037 0.35059 0.35367 0.35551 0.35886 Eigenvalues --- 0.35940 0.35949 0.36000 0.36028 0.36068 Eigenvalues --- 0.36153 0.36387 0.36525 0.36555 0.37070 Eigenvalues --- 0.37583 0.41806 0.42511 0.42752 0.43109 Eigenvalues --- 0.43554 0.44859 0.45487 0.46501 0.47046 Eigenvalues --- 0.47292 0.47533 0.48047 0.48336 0.48462 Eigenvalues --- 0.48700 0.49898 0.50500 0.51439 0.52873 Eigenvalues --- 0.53526 0.53930 0.56300 0.57038 0.62000 Eigenvalues --- 0.65259 0.66775 1.28772 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-1.02493082D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.26159945D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002874 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29424 -0.00000 0.00000 -0.00000 -0.00000 3.29424 R2 3.23197 -0.00000 0.00000 -0.00000 -0.00000 3.23197 R3 2.55482 -0.00000 0.00000 -0.00000 -0.00000 2.55482 R4 2.53272 0.00000 0.00000 -0.00000 -0.00000 2.53272 R5 2.65782 0.00000 0.00000 -0.00000 -0.00000 2.65782 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55153 -0.00000 0.00000 -0.00000 -0.00000 2.55153 R8 2.73095 -0.00000 0.00000 -0.00000 -0.00000 2.73095 R9 2.53005 -0.00000 0.00000 -0.00000 -0.00000 2.53005 R10 2.44772 0.00000 0.00000 0.00000 0.00000 2.44772 R11 2.59991 0.00000 0.00000 0.00000 0.00000 2.59991 R12 2.49500 0.00000 0.00000 0.00000 0.00000 2.49500 R13 2.49655 0.00000 0.00000 0.00000 0.00000 2.49655 R14 2.55513 0.00000 0.00000 0.00000 0.00000 2.55513 R15 2.19128 -0.00000 0.00000 -0.00000 -0.00000 2.19128 R16 2.93565 0.00000 0.00000 0.00000 0.00000 2.93565 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88452 -0.00000 0.00000 0.00000 0.00000 2.88452 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83490 -0.00000 0.00000 0.00000 0.00000 2.83490 R21 2.06058 -0.00000 0.00000 -0.00000 -0.00000 2.06058 R22 2.05696 -0.00000 0.00000 -0.00000 -0.00000 2.05696 R23 2.05125 -0.00000 0.00000 -0.00000 -0.00000 2.05125 R24 2.62683 -0.00000 0.00000 -0.00000 -0.00000 2.62683 R25 2.63089 -0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 -0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.05731 -0.00000 0.00000 -0.00000 -0.00000 2.05731 R28 2.05687 0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 0.00000 0.00000 -0.00000 -0.00000 2.60848 R30 2.62327 0.00000 0.00000 0.00000 0.00000 2.62327 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58624 -0.00000 0.00000 0.00000 0.00000 2.58624 R33 2.77128 0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61400 0.00000 0.00000 0.00000 0.00000 2.61400 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 0.00000 0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 -0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R41 2.64322 0.00000 0.00000 0.00000 0.00000 2.64322 R42 2.03536 0.00000 0.00000 0.00000 0.00000 2.03536 R43 2.60995 0.00000 0.00000 -0.00000 -0.00000 2.60995 R44 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R45 2.61162 0.00000 0.00000 0.00000 0.00000 2.61162 R46 2.04012 0.00000 0.00000 -0.00000 -0.00000 2.04012 R47 2.64376 0.00000 0.00000 0.00000 0.00000 2.64376 R48 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64143 0.00000 0.00000 0.00000 0.00000 2.64143 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69603 0.00000 0.00000 0.00000 0.00000 2.69603 A1 1.56030 0.00000 0.00000 0.00000 0.00000 1.56030 A2 1.86446 0.00000 0.00000 0.00000 0.00000 1.86446 A3 2.09305 -0.00000 0.00000 0.00000 0.00000 2.09305 A4 1.91283 0.00000 0.00000 0.00000 0.00000 1.91283 A5 2.26839 -0.00000 0.00000 -0.00000 -0.00000 2.26839 A6 1.95332 -0.00000 0.00000 0.00000 0.00000 1.95332 A7 1.79044 0.00000 0.00000 -0.00000 -0.00000 1.79044 A8 1.79170 -0.00000 0.00000 -0.00000 -0.00000 1.79170 A9 1.87202 0.00000 0.00000 -0.00000 -0.00000 1.87202 A10 1.89700 0.00000 0.00000 0.00000 0.00000 1.89700 A11 1.92941 -0.00000 0.00000 0.00000 0.00000 1.92941 A12 1.92145 -0.00000 0.00000 -0.00000 -0.00000 1.92145 A13 1.91215 0.00000 0.00000 -0.00000 -0.00000 1.91215 A14 1.93090 0.00000 0.00000 0.00000 0.00000 1.93090 A15 1.93901 0.00000 0.00000 0.00000 0.00000 1.93901 A16 1.94823 -0.00000 0.00000 0.00000 0.00000 1.94823 A17 1.85396 -0.00000 0.00000 -0.00000 -0.00000 1.85396 A18 1.92368 0.00000 0.00000 0.00000 0.00000 1.92368 A19 1.91271 -0.00000 0.00000 -0.00000 -0.00000 1.91271 A20 1.88398 0.00000 0.00000 -0.00000 -0.00000 1.88398 A21 1.92838 0.00000 0.00000 0.00000 0.00000 1.92838 A22 1.90165 -0.00000 0.00000 0.00000 0.00000 1.90165 A23 1.88102 -0.00000 0.00000 -0.00000 -0.00000 1.88102 A24 1.89118 -0.00000 0.00000 0.00000 0.00000 1.89118 A25 1.95426 -0.00000 0.00000 -0.00000 -0.00000 1.95426 A26 1.90677 0.00000 0.00000 -0.00000 -0.00000 1.90677 A27 2.13823 -0.00000 0.00000 -0.00000 -0.00000 2.13823 A28 2.11114 -0.00000 0.00000 0.00000 0.00000 2.11114 A29 2.03381 0.00000 0.00000 0.00000 0.00000 2.03381 A30 1.91715 0.00000 0.00000 0.00000 0.00000 1.91715 A31 1.93000 -0.00000 0.00000 -0.00000 -0.00000 1.93000 A32 1.92166 0.00000 0.00000 -0.00000 -0.00000 1.92166 A33 1.90157 -0.00000 0.00000 -0.00000 -0.00000 1.90157 A34 1.89802 -0.00000 0.00000 0.00000 0.00000 1.89802 A35 1.89490 -0.00000 0.00000 0.00000 0.00000 1.89490 A36 1.98687 -0.00000 0.00000 -0.00000 -0.00000 1.98687 A37 2.11705 0.00000 0.00000 -0.00000 -0.00000 2.11705 A38 2.17925 -0.00000 0.00000 0.00000 0.00000 2.17925 A39 2.07531 -0.00000 0.00000 0.00000 0.00000 2.07531 A40 2.04814 -0.00000 0.00000 0.00000 0.00000 2.04814 A41 2.15970 0.00000 0.00000 -0.00000 -0.00000 2.15970 A42 2.12927 0.00000 0.00000 0.00000 0.00000 2.12927 A43 2.06000 0.00000 0.00000 0.00000 0.00000 2.06000 A44 2.09390 -0.00000 0.00000 -0.00000 -0.00000 2.09390 A45 2.00005 -0.00000 0.00000 -0.00000 -0.00000 2.00005 A46 2.07569 -0.00000 0.00000 0.00000 0.00000 2.07569 A47 2.20744 0.00000 0.00000 -0.00000 -0.00000 2.20744 A48 2.04397 -0.00000 0.00000 0.00000 0.00000 2.04397 A49 2.11345 0.00000 0.00000 0.00000 0.00000 2.11345 A50 2.12576 0.00000 0.00000 -0.00000 -0.00000 2.12576 A51 2.06680 -0.00000 0.00000 -0.00000 -0.00000 2.06680 A52 2.12230 0.00000 0.00000 0.00000 0.00000 2.12230 A53 2.09408 0.00000 0.00000 0.00000 0.00000 2.09408 A54 1.92593 0.00000 0.00000 -0.00000 -0.00000 1.92593 A55 2.14137 -0.00000 0.00000 0.00000 0.00000 2.14137 A56 2.21587 -0.00000 0.00000 -0.00000 -0.00000 2.21587 A57 1.92422 0.00000 0.00000 0.00000 0.00000 1.92422 A58 2.10744 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09302 A78 2.08988 -0.00000 0.00000 0.00000 0.00000 2.08988 A79 2.10073 0.00000 0.00000 -0.00000 -0.00000 2.10073 A80 2.09257 -0.00000 0.00000 0.00000 0.00000 2.09257 A81 2.09378 -0.00000 0.00000 -0.00000 -0.00000 2.09378 A82 2.09418 0.00000 0.00000 0.00000 0.00000 2.09418 A83 2.09522 -0.00000 0.00000 0.00000 0.00000 2.09522 A84 3.14185 -0.00000 0.00000 0.00000 0.00000 3.14185 A85 3.14202 0.00000 0.00000 -0.00000 -0.00000 3.14202 D1 0.00567 0.00000 0.00000 0.00000 0.00000 0.00568 D2 -3.13056 0.00000 0.00000 0.00000 0.00000 -3.13055 D3 -0.00498 -0.00000 0.00000 -0.00000 -0.00000 -0.00498 D4 3.13799 -0.00000 0.00000 0.00000 0.00000 3.13799 D5 -2.88983 0.00000 0.00000 -0.00000 -0.00000 -2.88983 D6 -0.81287 -0.00000 0.00000 -0.00000 -0.00000 -0.81287 D7 1.30954 0.00000 0.00000 -0.00000 -0.00000 1.30954 D8 3.02678 0.00000 0.00000 0.00000 0.00000 3.02678 D9 0.01445 0.00000 0.00000 -0.00000 -0.00000 0.01445 D10 -1.01135 0.00000 0.00000 0.00000 0.00000 -1.01135 D11 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0.00000 0.00000 0.00000 0.00000 -0.00120 D121 0.00059 0.00000 0.00000 -0.00000 -0.00000 0.00059 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000189 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-6.795748D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746891 -1.564135 2.599585 2 9 0 -3.557585 -0.955832 1.729729 3 9 0 -6.923201 -0.957224 -1.512978 4 8 0 -0.782845 0.323497 -1.210054 5 7 0 -2.190907 1.985910 0.815903 6 7 0 1.565313 -1.041175 0.233466 7 7 0 -1.983127 2.729350 -0.291886 8 7 0 -3.806833 3.454471 0.811486 9 7 0 8.667554 0.760191 -1.745532 10 6 0 -1.504058 -0.181383 -0.113209 11 6 0 -0.862953 -1.542765 0.272701 12 6 0 -1.381220 0.814026 1.059964 13 6 0 -2.968627 -0.393985 -0.487102 14 6 0 -0.774571 -2.470483 -0.935708 15 6 0 0.493556 -1.360725 0.886892 16 6 0 -3.929621 -0.773406 0.442839 17 6 0 -3.407222 -0.212881 -1.795947 18 6 0 2.658498 -0.932429 1.061710 19 6 0 -5.260532 -0.969402 0.133597 20 6 0 -4.733936 -0.399026 -2.159549 21 6 0 -3.286715 2.421428 1.449964 22 6 0 2.399186 -1.179554 2.382581 23 6 0 -5.637093 -0.774499 -1.183086 24 6 0 3.955960 -0.572926 0.480363 25 6 0 -2.977238 3.597041 -0.246659 26 6 0 5.120925 -0.527707 1.253884 27 6 0 4.037563 -0.266638 -0.881980 28 6 0 6.333080 -0.184511 0.687841 29 6 0 5.245013 0.077174 -1.459743 30 6 0 6.401477 0.120409 -0.675829 31 6 0 7.651569 0.473529 -1.265729 32 1 0 -1.516164 -1.984549 1.025785 33 1 0 -0.338951 1.115948 1.145656 34 1 0 -1.705546 0.376896 1.999107 35 1 0 -0.101739 -2.047450 -1.677261 36 1 0 -1.756312 -2.606954 -1.386033 37 1 0 -0.393777 -3.444122 -0.632817 38 1 0 -1.027192 1.259528 -1.300496 39 1 0 -2.679525 0.075316 -2.539575 40 1 0 -5.971720 -1.259408 0.891293 41 1 0 -5.066871 -0.257660 -3.176746 42 1 0 -3.654078 1.967700 2.355143 43 1 0 3.073907 -1.158355 3.220845 44 1 0 -3.099302 4.356421 -1.000653 45 1 0 5.085738 -0.766796 2.307136 46 1 0 3.138042 -0.301656 -1.477913 47 1 0 7.227671 -0.153235 1.292489 48 1 0 5.299117 0.312852 -2.512691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433418 0.000000 3 F 8.724209 4.673598 0.000000 4 O 4.518473 4.240069 6.279806 0.000000 5 N 4.941153 3.369976 6.039895 2.975022 0.000000 6 N 2.557699 5.337618 8.666716 3.075699 4.859183 7 N 5.852146 4.488475 6.283806 2.841098 1.350211 8 N 7.008573 4.511769 5.880300 4.799388 2.183554 9 N 9.328421 12.824827 15.686785 9.475626 11.223614 10 C 3.786558 2.865861 5.650521 1.406457 2.456048 11 C 2.829566 3.119048 6.344928 2.384935 3.809210 12 C 3.543295 2.884015 6.361675 2.398261 1.445155 13 C 4.970107 2.361542 4.124113 2.411448 2.822511 14 C 3.954063 4.140518 6.358367 2.807429 4.993355 15 C 1.743236 4.157650 7.805797 2.977077 4.290845 16 C 5.210237 1.351952 3.580576 3.719873 3.282702 17 C 6.197036 3.606241 3.605027 2.741956 3.624344 18 C 2.533447 6.251918 9.921622 4.310581 5.665144 19 C 6.521037 2.334063 2.340048 4.850429 4.315323 20 C 7.351618 4.101258 2.350004 4.127311 4.583473 21 C 5.785872 3.399636 5.780860 4.212645 1.338844 22 C 1.710285 5.996615 10.106023 5.029067 5.791684 23 C 7.462398 3.583536 1.340257 4.976951 4.846857 24 C 3.971363 7.626328 11.066943 5.110515 6.666648 25 C 6.971942 4.997156 6.157558 4.057041 2.084009 26 C 4.692256 8.702083 12.365313 6.453684 7.744222 27 C 4.963196 8.061159 11.000609 4.867467 6.837442 28 C 6.063303 9.975256 13.459928 7.382173 8.796902 29 C 6.277352 9.419425 12.212217 6.038054 8.007168 30 C 6.748360 10.301840 13.394369 7.207019 8.918207 31 C 8.171127 11.690208 14.646914 8.435933 10.173240 32 H 2.788371 2.391902 6.061085 3.296029 4.032850 33 H 3.236635 3.872082 7.397211 2.524756 2.072514 34 H 3.184748 2.297559 6.429505 3.339602 2.055353 35 H 4.386933 4.974141 6.909987 2.510693 5.181552 36 H 4.820648 3.959642 5.425354 3.092919 5.111927 37 H 3.909463 4.667214 7.042209 3.831387 5.900315 38 H 5.131381 4.526916 6.302543 0.971617 2.522104 39 H 6.390547 4.478974 4.486515 2.329509 3.892088 40 H 6.939081 2.573554 2.603296 5.817703 4.983204 41 H 8.298958 5.180626 2.589107 4.749578 5.407959 42 H 5.648198 2.991236 5.848478 4.863950 2.123785 43 H 2.442463 6.800083 11.063078 6.058324 6.586989 44 H 7.925144 5.990413 6.566544 4.655567 3.121599 45 H 4.421184 8.664650 12.603338 6.928177 7.921535 46 H 4.892591 7.453075 10.082638 3.979437 6.236365 47 H 6.760152 10.823913 14.448675 8.405853 9.670196 48 H 7.097972 9.901962 12.328729 6.219907 8.365352 6 7 8 9 10 6 N 0.000000 7 N 5.204256 0.000000 8 N 7.028861 2.251474 0.000000 9 N 7.589676 10.928297 13.015676 0.000000 10 C 3.206316 2.955300 4.401962 10.344696 0.000000 11 C 2.479840 4.452473 5.824868 10.010366 1.553481 12 C 3.578676 2.420383 3.594063 10.433196 1.543458 13 C 4.636236 3.280936 4.147232 11.760803 1.526420 14 C 2.980763 5.377116 6.881307 10.012332 2.539416 15 C 1.295276 4.924651 6.456403 8.845461 2.526165 16 C 5.505437 4.074060 4.245695 12.877489 2.557936 17 C 5.434215 3.598190 4.517506 12.114026 2.540598 18 C 1.375815 6.065107 7.817161 6.845022 4.389917 19 C 6.826952 4.960159 4.705680 14.160303 3.846164 20 C 6.769003 4.565287 4.953383 13.457902 3.829750 21 C 6.083721 2.197316 1.321118 12.485009 3.520795 22 C 2.309369 6.452671 7.902987 7.752184 4.739264 23 C 7.345229 5.140298 5.021191 14.397727 4.310267 24 C 2.448552 6.839163 8.751601 5.378748 5.506126 25 C 6.509864 1.320299 1.352119 12.078722 4.057654 26 C 3.734605 7.966515 9.785618 4.820141 6.773424 27 C 2.820664 6.750768 8.845849 4.820469 5.595341 28 C 4.865382 8.866214 10.773826 3.501933 7.877971 29 C 4.202125 7.787422 9.924744 3.501710 6.886942 30 C 5.056142 8.789515 10.841479 2.586251 7.931273 31 C 6.448599 9.943061 12.020642 1.159574 9.251093 32 H 3.318618 4.916824 5.905593 10.905133 2.132806 33 H 3.018525 2.715310 4.196018 9.465868 2.150648 34 H 3.978307 3.295412 3.911179 11.034964 2.194117 35 H 2.728100 5.317585 7.084682 9.208041 2.809798 36 H 4.013432 5.452041 6.765693 10.960104 2.750838 37 H 3.219105 6.383888 7.831063 10.050976 3.485424 38 H 3.790429 2.022742 4.123670 9.717793 1.926987 39 H 5.191816 3.546967 4.890718 11.395427 2.708296 40 H 7.568832 5.763590 5.187847 15.011328 4.704377 41 H 7.498620 5.172439 5.592281 13.846256 4.699438 42 H 6.387244 3.221637 2.148650 13.042095 3.915853 43 H 3.348734 7.281973 8.627153 7.722345 5.747013 44 H 7.239871 2.096559 2.144287 12.326663 4.891220 45 H 4.094970 8.303421 9.956600 5.620073 7.044585 46 H 2.439095 6.067951 8.220774 5.636900 4.840039 47 H 5.828574 9.780508 11.619259 3.483846 8.844200 48 H 4.828670 7.987648 10.190105 3.483535 7.230835 11 12 13 14 15 11 C 0.000000 12 C 2.538276 0.000000 13 C 2.516121 2.524394 0.000000 14 C 1.526016 3.890852 3.054010 0.000000 15 C 1.500162 2.876505 3.848267 2.482254 0.000000 16 C 3.166278 3.065148 1.390058 3.838594 4.484041 17 C 3.538532 3.649034 1.392207 3.573182 4.871473 18 C 3.660008 4.401071 5.861167 4.259255 2.213814 19 C 4.436980 4.368962 2.443194 4.849794 5.816366 20 C 4.712588 4.803900 2.431752 4.633065 6.126364 21 C 4.793266 2.523242 3.432193 5.994422 5.377005 22 C 3.901931 4.473829 6.137232 4.769725 2.429266 23 C 5.049947 5.066275 2.783863 5.155742 6.497179 24 C 4.919922 5.544823 6.994134 5.289982 3.574092 25 C 5.581894 3.464060 3.998271 6.491639 6.157174 26 C 6.148158 6.641968 8.275854 6.582216 4.716051 27 C 5.193924 5.856807 7.018465 5.293057 4.109248 28 C 7.334854 7.787553 9.377960 7.640700 5.960129 29 C 6.552314 7.127330 8.284438 6.557481 5.490955 30 C 7.512509 8.004027 9.386110 7.633867 6.288034 31 C 8.884216 9.333599 10.683979 8.931739 7.696455 32 H 1.090410 2.802035 2.632180 2.152568 2.108892 33 H 2.846996 1.088497 3.443980 4.169453 2.625630 34 H 2.715794 1.085476 2.893245 4.193736 3.015360 35 H 2.153254 4.161432 3.517026 1.086995 2.720450 36 H 2.163790 4.222168 2.678623 1.088683 3.432373 37 H 2.157602 4.687470 3.994299 1.088448 2.727164 38 H 3.217883 2.428082 2.676730 3.756310 3.736719 39 H 3.718470 3.897174 2.125198 3.561226 4.885830 40 H 5.153877 5.039867 3.415772 5.640478 6.466071 41 H 5.587764 5.716838 3.414000 5.323784 6.974830 42 H 4.944726 2.859080 3.758424 6.230468 5.516978 43 H 4.933375 5.329902 7.130593 5.814585 3.485183 44 H 6.436078 4.443705 4.779871 7.212158 7.011221 45 H 6.334664 6.773181 8.533437 6.910992 4.843343 46 H 4.540150 5.301820 6.187216 4.506255 3.702328 47 H 8.272180 8.666180 10.353232 8.623827 6.853528 48 H 7.012334 7.592229 8.541558 6.864656 6.119758 16 17 18 19 20 16 C 0.000000 17 C 2.366274 0.000000 18 C 6.619034 6.743657 0.000000 19 C 1.380350 2.780327 7.973317 0.000000 20 C 2.749455 1.388173 8.081405 2.420981 0.000000 21 C 3.410952 4.182110 6.837006 4.138418 4.803955 22 C 6.631844 7.218652 1.368581 7.985823 8.492443 23 C 2.357773 2.379777 8.595399 1.383271 1.382083 24 C 7.888219 7.715418 1.466497 9.231530 9.083703 25 C 4.525843 4.135298 7.347751 5.119612 4.765888 26 C 9.090134 9.062553 2.502854 10.451065 10.430070 27 C 8.092465 7.500870 2.474475 9.379757 8.865038 28 C 10.282503 10.052040 3.768516 11.633361 11.429457 29 C 9.408359 8.663622 3.750611 10.677103 10.014785 30 C 10.429857 9.878073 4.258802 11.740754 11.245828 31 C 11.772766 11.092752 5.685460 13.067613 12.448333 32 H 2.762511 3.831068 4.305351 3.980805 4.797321 33 H 4.117831 4.453438 3.631473 5.440120 5.703983 34 H 2.948165 4.200711 4.651658 4.234450 5.202655 35 H 4.557487 3.782321 4.045262 5.572659 4.940359 36 H 3.380820 2.936856 5.318461 4.155768 3.786756 37 H 4.559819 4.568878 4.300745 5.513341 5.517291 38 H 3.949194 2.842183 4.895815 4.994588 4.150749 39 H 3.343331 1.079621 6.517614 3.859906 2.142434 40 H 2.146503 3.859161 8.638091 1.078887 3.402940 41 H 3.828933 2.159408 8.837485 3.391526 1.079593 42 H 3.353579 4.695468 7.066282 4.017776 5.210559 43 H 7.544197 8.250283 2.210310 8.889864 9.512499 44 H 5.393351 4.648207 8.085638 5.858483 5.160363 45 H 9.206104 9.448411 2.733132 10.574053 10.794096 46 H 7.339189 6.553587 2.660361 8.577813 7.902034 47 H 11.206770 11.074428 4.640878 12.568388 12.452189 48 H 9.751139 8.751597 4.615185 10.961441 10.064473 21 22 23 24 25 21 C 0.000000 22 C 6.794580 0.000000 23 C 4.761427 8.801127 0.000000 24 C 7.897001 2.531792 9.738294 0.000000 25 C 2.087192 7.657329 5.202124 8.123202 0.000000 26 C 8.912028 3.017735 11.033344 1.399114 9.211156 27 C 8.143016 3.764976 9.692655 1.398731 8.033622 28 C 9.995610 4.397474 12.129860 2.417564 10.092346 29 C 9.314091 4.943839 10.918888 2.418326 9.025876 30 C 10.182079 5.202125 12.082439 2.792498 10.011566 31 C 11.437454 6.605329 13.347395 4.219175 11.125033 32 H 4.767327 4.221241 4.829637 5.677526 5.908299 33 H 3.238239 3.781099 6.088280 4.662743 3.880067 34 H 2.642303 4.406633 5.187401 5.938130 4.126742 35 H 6.316207 4.846667 5.701294 4.826436 6.494259 36 H 5.972407 5.788617 4.296457 6.344348 6.424826 37 H 6.863799 4.692711 5.909487 5.329461 7.510084 38 H 3.744394 5.590549 5.040063 5.600103 3.221370 39 H 4.667905 7.183009 3.362953 7.319146 4.212914 40 H 4.590198 8.503081 2.156423 9.959867 5.817814 41 H 5.634972 9.354037 2.137044 9.740909 5.273585 42 H 1.077114 6.822608 4.896026 8.239069 3.143602 43 H 7.510552 1.076283 9.768494 2.937854 8.441193 44 H 3.128074 8.504509 5.727130 8.733190 1.077064 45 H 8.999860 2.719121 11.276560 2.156636 9.517169 46 H 7.567374 4.027409 8.792809 2.139492 7.356118 47 H 10.826172 5.055284 13.115510 3.397026 10.980606 48 H 9.688407 5.882223 11.070269 3.398094 9.187973 26 27 28 29 30 26 C 0.000000 27 C 2.409095 0.000000 28 C 1.381126 2.782172 0.000000 29 C 2.782992 1.382010 2.421670 0.000000 30 C 2.404924 2.404244 1.399017 1.397783 0.000000 31 C 3.708784 3.708929 2.447011 2.446682 1.426677 32 H 6.798924 6.118388 8.060086 7.492801 8.367519 33 H 5.702943 5.017642 6.812987 6.248825 7.052820 34 H 6.926353 6.457406 8.164197 7.769411 8.540778 35 H 6.178790 4.575761 7.104305 5.757526 6.927792 36 H 7.654333 6.268982 8.695254 7.498568 8.630899 37 H 6.517442 5.458504 7.590772 6.699201 7.673539 38 H 6.893359 5.306231 7.759661 6.384659 7.541414 39 H 8.694882 6.927036 9.576574 7.997771 9.270392 40 H 11.122662 10.213512 12.353336 11.538150 12.548138 41 H 11.112811 9.389183 12.037411 10.459214 11.743956 42 H 9.189151 8.639015 10.351582 9.865154 10.663652 43 H 2.908081 4.307779 4.241072 5.305482 5.281290 44 H 9.823939 8.504212 10.603816 9.388840 10.407407 45 H 1.080621 3.394007 2.125332 3.863551 3.378813 46 H 3.383140 1.079584 3.861669 2.140834 3.386958 47 H 2.140117 3.862378 1.080218 3.399824 2.152151 48 H 3.863337 2.141622 3.399978 1.080356 2.150882 31 32 33 34 35 31 C 0.000000 32 H 9.764247 0.000000 33 H 8.371134 3.318627 0.000000 34 H 9.910807 2.561180 1.772613 0.000000 35 H 8.163240 3.051395 4.246436 4.686718 0.000000 36 H 9.900105 2.502384 4.719997 4.512772 1.770725 37 H 8.970851 2.478118 4.894917 4.821612 1.768287 38 H 8.714350 4.021780 2.545183 3.482324 3.454637 39 H 10.416946 4.278813 4.487999 4.651797 3.448869 40 H 13.901432 4.516181 6.118423 4.701594 6.455629 41 H 12.881977 5.766362 6.551579 6.204081 5.486742 42 H 11.964988 4.685951 3.630208 2.540511 6.708265 43 H 6.614180 5.154575 4.596353 5.166509 5.904800 44 H 11.433650 6.842564 4.767269 5.174721 7.103010 45 H 4.570258 6.834463 5.858413 6.893797 6.665239 46 H 4.584524 5.546374 4.580633 6.000870 3.685610 47 H 2.667771 8.937533 7.673731 8.976787 8.131895 48 H 2.667351 8.015417 6.768772 8.332209 5.953000 36 37 38 39 40 36 H 0.000000 37 H 1.767678 0.000000 38 H 3.935558 4.792842 0.000000 39 H 3.062279 4.609426 2.380730 0.000000 40 H 4.977124 6.181370 5.966350 4.938713 0.000000 41 H 4.436850 6.201848 4.705441 2.493247 4.286163 42 H 6.206881 6.988940 4.556944 5.337521 4.234211 43 H 6.830284 5.665710 6.565645 8.234462 9.341327 44 H 7.102165 8.264602 3.738221 4.568628 6.585422 45 H 7.989951 6.770264 7.381660 9.192337 11.158613 46 H 5.410872 4.802398 4.451735 5.925649 9.461405 47 H 9.690571 8.521926 8.767111 10.624946 13.251736 48 H 7.718400 7.075155 6.510591 7.982222 11.878167 41 42 43 44 45 41 H 0.000000 42 H 6.127806 0.000000 43 H 10.392915 7.469100 0.000000 44 H 5.467765 4.156336 9.292057 0.000000 45 H 11.550222 9.157738 2.244024 10.207042 0.000000 46 H 8.379055 8.122511 4.776649 7.799354 4.282111 47 H 13.082076 11.137328 4.688558 11.499647 2.448233 48 H 10.402891 10.324438 6.323720 9.442995 4.943874 46 47 48 46 H 0.000000 47 H 4.941885 0.000000 48 H 2.473586 4.291381 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900905 0.0620264 0.0603177 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3731120458 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3332961656 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125083.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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 2408. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 808 239. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1457. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 2327 2220. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55927188 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 0.000000581 -0.000003092 -0.000001844 2 9 0.000000424 -0.000003354 -0.000000731 3 9 0.000000126 0.000000026 -0.000000541 4 8 -0.000000265 0.000001379 0.000000616 5 7 -0.000000404 -0.000001824 0.000002963 6 7 0.000000328 0.000000189 -0.000001371 7 7 -0.000000970 -0.000000066 0.000003788 8 7 -0.000000906 -0.000002165 0.000004944 9 7 -0.000000328 0.000004763 0.000000352 10 6 0.000000050 -0.000000277 0.000000082 11 6 0.000000481 -0.000000734 -0.000001869 12 6 -0.000000075 -0.000001986 0.000001334 13 6 0.000000193 -0.000000160 -0.000000058 14 6 0.000000593 0.000001090 -0.000003031 15 6 0.000000549 -0.000001124 -0.000001844 16 6 0.000000183 -0.000001686 -0.000000584 17 6 -0.000000207 0.000001417 0.000000026 18 6 0.000000338 -0.000000548 -0.000001498 19 6 0.000000115 -0.000001698 -0.000000813 20 6 -0.000000105 0.000001511 0.000000039 21 6 -0.000000802 -0.000002742 0.000003704 22 6 0.000000516 -0.000002628 -0.000001735 23 6 0.000000171 -0.000000056 -0.000000271 24 6 0.000000097 0.000000521 -0.000001046 25 6 -0.000001012 -0.000000523 0.000005262 26 6 0.000000141 -0.000000237 -0.000001063 27 6 -0.000000033 0.000002301 -0.000000376 28 6 0.000000144 0.000000907 -0.000000803 29 6 -0.000000147 0.000003458 -0.000000226 30 6 -0.000000077 0.000002686 -0.000000217 31 6 -0.000000437 0.000003935 0.000000129 32 1 0.000000619 -0.000001808 -0.000002356 33 1 -0.000000229 -0.000001625 0.000001625 34 1 0.000000038 -0.000003161 0.000000853 35 1 0.000000410 0.000002192 -0.000002596 36 1 0.000000582 0.000001329 -0.000003195 37 1 0.000000908 0.000000716 -0.000004422 38 1 -0.000000508 0.000001451 0.000001909 39 1 -0.000000256 0.000002615 0.000000450 40 1 0.000000446 -0.000002898 -0.000001015 41 1 -0.000000218 0.000002768 0.000000257 42 1 -0.000000383 -0.000004247 0.000003096 43 1 0.000000594 -0.000003457 -0.000001656 44 1 -0.000001373 0.000000415 0.000006241 45 1 0.000000402 -0.000001639 -0.000001332 46 1 -0.000000081 0.000002877 -0.000000558 47 1 0.000000129 0.000000322 -0.000000716 48 1 -0.000000345 0.000004870 0.000000096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006241 RMS 0.000001822 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 0.000000051 Search for a local minimum. Step number 129 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 129 DE= 1.41D-11 DEPred=-6.80D-12 R=-2.07D+00 Trust test=-2.07D+00 RLast= 9.44D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00126 0.00306 0.00344 0.00387 0.00638 Eigenvalues --- 0.00868 0.00988 0.01310 0.01502 0.01607 Eigenvalues --- 0.01813 0.01876 0.01977 0.02123 0.02134 Eigenvalues --- 0.02181 0.02187 0.02202 0.02233 0.02238 Eigenvalues --- 0.02245 0.02252 0.02256 0.02287 0.02299 Eigenvalues --- 0.02308 0.02317 0.02321 0.02335 0.02515 Eigenvalues --- 0.02547 0.02669 0.03242 0.03330 0.04063 Eigenvalues --- 0.04783 0.04960 0.05239 0.05476 0.05671 Eigenvalues --- 0.05744 0.05760 0.06049 0.06625 0.06822 Eigenvalues --- 0.07599 0.08355 0.08612 0.09401 0.12496 Eigenvalues --- 0.14582 0.15323 0.15499 0.15991 0.15997 Eigenvalues --- 0.16000 0.16004 0.16007 0.16016 0.16023 Eigenvalues --- 0.16027 0.16081 0.16112 0.16591 0.17423 Eigenvalues --- 0.18146 0.20153 0.20689 0.21856 0.22190 Eigenvalues --- 0.22417 0.22814 0.23138 0.23990 0.24125 Eigenvalues --- 0.24287 0.24739 0.24809 0.24974 0.25059 Eigenvalues --- 0.25245 0.25898 0.26757 0.27123 0.28000 Eigenvalues --- 0.28690 0.29508 0.30093 0.30839 0.32394 Eigenvalues --- 0.33315 0.33824 0.34246 0.34812 0.34972 Eigenvalues --- 0.35037 0.35059 0.35367 0.35551 0.35886 Eigenvalues --- 0.35940 0.35949 0.36000 0.36028 0.36068 Eigenvalues --- 0.36153 0.36387 0.36525 0.36555 0.37070 Eigenvalues --- 0.37583 0.41806 0.42511 0.42752 0.43109 Eigenvalues --- 0.43554 0.44859 0.45487 0.46501 0.47046 Eigenvalues --- 0.47292 0.47533 0.48047 0.48336 0.48462 Eigenvalues --- 0.48700 0.49898 0.50500 0.51439 0.52873 Eigenvalues --- 0.53526 0.53930 0.56300 0.57038 0.62000 Eigenvalues --- 0.65259 0.66775 1.28772 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-3.73251849D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.26159946D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005034 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29424 0.00000 0.00000 0.00000 0.00000 3.29424 R2 3.23197 -0.00000 0.00000 0.00000 0.00000 3.23197 R3 2.55482 0.00000 0.00000 0.00000 0.00000 2.55482 R4 2.53272 -0.00000 0.00000 0.00000 0.00000 2.53272 R5 2.65782 -0.00000 0.00000 0.00000 0.00000 2.65782 R6 1.83609 0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55153 0.00000 0.00000 0.00000 0.00000 2.55153 R8 2.73095 0.00000 0.00000 0.00000 0.00000 2.73095 R9 2.53005 0.00000 0.00000 0.00000 0.00000 2.53005 R10 2.44772 -0.00000 0.00000 -0.00000 -0.00000 2.44772 R11 2.59991 -0.00000 0.00000 -0.00000 -0.00000 2.59991 R12 2.49500 -0.00000 0.00000 -0.00000 -0.00000 2.49500 R13 2.49655 0.00000 0.00000 0.00000 0.00000 2.49655 R14 2.55513 -0.00000 0.00000 -0.00000 -0.00000 2.55513 R15 2.19128 0.00000 0.00000 0.00000 0.00000 2.19128 R16 2.93565 -0.00000 0.00000 0.00000 0.00000 2.93565 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88452 -0.00000 0.00000 -0.00000 -0.00000 2.88452 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83490 -0.00000 0.00000 -0.00000 -0.00000 2.83490 R21 2.06058 0.00000 0.00000 0.00000 0.00000 2.06058 R22 2.05696 0.00000 0.00000 -0.00000 -0.00000 2.05696 R23 2.05125 0.00000 0.00000 0.00000 0.00000 2.05125 R24 2.62683 0.00000 0.00000 -0.00000 -0.00000 2.62683 R25 2.63089 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05731 0.00000 0.00000 0.00000 0.00000 2.05731 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62327 -0.00000 0.00000 -0.00000 -0.00000 2.62327 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58624 0.00000 0.00000 -0.00000 -0.00000 2.58624 R33 2.77128 -0.00000 0.00000 -0.00000 -0.00000 2.77128 R34 2.61400 -0.00000 0.00000 -0.00000 -0.00000 2.61400 R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 -0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64394 -0.00000 0.00000 -0.00000 -0.00000 2.64394 R41 2.64322 -0.00000 0.00000 -0.00000 -0.00000 2.64322 R42 2.03536 -0.00000 0.00000 -0.00000 -0.00000 2.03536 R43 2.60995 0.00000 0.00000 0.00000 0.00000 2.60995 R44 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R45 2.61162 0.00000 0.00000 -0.00000 -0.00000 2.61162 R46 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R47 2.64376 -0.00000 0.00000 -0.00000 -0.00000 2.64376 R48 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64143 -0.00000 0.00000 0.00000 0.00000 2.64143 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69603 -0.00000 0.00000 -0.00000 -0.00000 2.69603 A1 1.56030 -0.00000 0.00000 -0.00000 -0.00000 1.56030 A2 1.86446 -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 0.000331 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-2.114227D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746895 -1.564125 2.599603 2 9 0 -3.557590 -0.955813 1.729735 3 9 0 -6.923193 -0.957235 -1.512986 4 8 0 -0.782839 0.323483 -1.210050 5 7 0 -2.190906 1.985915 0.815886 6 7 0 1.565311 -1.041173 0.233480 7 7 0 -1.983117 2.729348 -0.291906 8 7 0 -3.806833 3.454475 0.811445 9 7 0 8.667537 0.760210 -1.745546 10 6 0 -1.504055 -0.181387 -0.113202 11 6 0 -0.862953 -1.542766 0.272721 12 6 0 -1.381220 0.814033 1.059961 13 6 0 -2.968623 -0.393989 -0.487099 14 6 0 -0.774573 -2.470496 -0.935679 15 6 0 0.493556 -1.360721 0.886910 16 6 0 -3.929622 -0.773400 0.442842 17 6 0 -3.407213 -0.212898 -1.795948 18 6 0 2.658499 -0.932429 1.061720 19 6 0 -5.260531 -0.969397 0.133596 20 6 0 -4.733925 -0.399045 -2.159553 21 6 0 -3.286720 2.421437 1.449934 22 6 0 2.399191 -1.179553 2.382592 23 6 0 -5.637087 -0.774508 -1.183090 24 6 0 3.955957 -0.572925 0.480368 25 6 0 -2.977228 3.597039 -0.246693 26 6 0 5.120942 -0.527796 1.253863 27 6 0 4.037536 -0.266544 -0.881955 28 6 0 6.333094 -0.184595 0.687816 29 6 0 5.244982 0.077276 -1.459723 30 6 0 6.401466 0.120421 -0.675834 31 6 0 7.651554 0.473547 -1.265739 32 1 0 -1.516166 -1.984541 1.025810 33 1 0 -0.338951 1.115956 1.145653 34 1 0 -1.705548 0.376912 1.999108 35 1 0 -0.101742 -2.047470 -1.677237 36 1 0 -1.756314 -2.606973 -1.386001 37 1 0 -0.393777 -3.444132 -0.632779 38 1 0 -1.027183 1.259514 -1.300500 39 1 0 -2.679512 0.075290 -2.539576 40 1 0 -5.971722 -1.259394 0.891293 41 1 0 -5.066856 -0.257689 -3.176753 42 1 0 -3.654092 1.967713 2.355112 43 1 0 3.073915 -1.158350 3.220854 44 1 0 -3.099287 4.356415 -1.000693 45 1 0 5.085773 -0.766967 2.307098 46 1 0 3.137999 -0.301494 -1.477869 47 1 0 7.227701 -0.153391 1.292444 48 1 0 5.299067 0.313027 -2.512655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433430 0.000000 3 F 8.724216 4.673598 0.000000 4 O 4.518475 4.240069 6.279805 0.000000 5 N 4.941164 3.369972 6.039894 2.975021 0.000000 6 N 2.557699 5.337619 8.666711 3.075691 4.859179 7 N 5.852153 4.488475 6.283811 2.841098 1.350211 8 N 7.008587 4.511765 5.880294 4.799385 2.183554 9 N 9.328420 12.824822 15.686764 9.475606 11.223594 10 C 3.786562 2.865861 5.650521 1.406457 2.456047 11 C 2.829566 3.119050 6.344927 2.384936 3.809210 12 C 3.543304 2.884014 6.361675 2.398260 1.445155 13 C 4.970113 2.361542 4.124113 2.411447 2.822510 14 C 3.954060 4.140517 6.358362 2.807431 4.993354 15 C 1.743236 4.157655 7.805797 2.977075 4.290846 16 C 5.210247 1.351953 3.580576 3.719872 3.282700 17 C 6.197039 3.606242 3.605027 2.741955 3.624343 18 C 2.533447 6.251924 9.921620 4.310576 5.665147 19 C 6.521047 2.334063 2.340048 4.850428 4.315321 20 C 7.351623 4.101257 2.350004 4.127309 4.583472 21 C 5.785887 3.399629 5.780852 4.212641 1.338844 22 C 1.710285 5.996627 10.106028 5.029067 5.791696 23 C 7.462405 3.583536 1.340257 4.976950 4.846855 24 C 3.971362 7.626331 11.066935 5.110504 6.666645 25 C 6.971951 4.997155 6.157561 4.057039 2.084010 26 C 4.692258 8.702102 12.365316 6.453695 7.744268 27 C 4.963193 8.061139 11.000583 4.867422 6.837377 28 C 6.063304 9.975270 13.459927 7.382178 8.796936 29 C 6.277349 9.419405 12.212188 6.038012 8.007105 30 C 6.748359 10.301837 13.394353 7.207001 8.918192 31 C 8.171126 11.690203 14.646894 8.435912 10.173221 32 H 2.788372 2.391905 6.061088 3.296030 4.032848 33 H 3.236644 3.872082 7.397211 2.524755 2.072514 34 H 3.184760 2.297559 6.429507 3.339603 2.055353 35 H 4.386932 4.974139 6.909977 2.510693 5.181550 36 H 4.820646 3.959638 5.425348 3.092925 5.111927 37 H 3.909457 4.667217 7.042208 3.831388 5.900314 38 H 5.131383 4.526915 6.302544 0.971617 2.522102 39 H 6.390548 4.478974 4.486515 2.329507 3.892088 40 H 6.939092 2.573554 2.603297 5.817702 4.983202 41 H 8.298961 5.180626 2.589107 4.749576 5.407959 42 H 5.648215 2.991223 5.848464 4.863945 2.123785 43 H 2.442463 6.800097 11.063085 6.058324 6.587003 44 H 7.925152 5.990413 6.566550 4.655566 3.121599 45 H 4.421186 8.664684 12.603353 6.928205 7.921624 46 H 4.892586 7.453038 10.082599 3.979359 6.236247 47 H 6.760154 10.823937 14.448681 8.405869 9.670258 48 H 7.097968 9.901930 12.328688 6.219845 8.365252 6 7 8 9 10 6 N 0.000000 7 N 5.204248 0.000000 8 N 7.028856 2.251474 0.000000 9 N 7.589673 10.928267 13.015651 0.000000 10 C 3.206311 2.955302 4.401960 10.344682 0.000000 11 C 2.479839 4.452474 5.824867 10.010362 1.553481 12 C 3.578673 2.420384 3.594064 10.433182 1.543457 13 C 4.636231 3.280938 4.147227 11.760786 1.526420 14 C 2.980763 5.377118 6.881303 10.012331 2.539416 15 C 1.295276 4.924650 6.456404 8.845458 2.526164 16 C 5.505435 4.074061 4.245689 12.877477 2.557936 17 C 5.434207 3.598194 4.517502 12.114003 2.540597 18 C 1.375815 6.065105 7.817165 6.845021 4.389916 19 C 6.826950 4.960162 4.705673 14.160289 3.846164 20 C 6.768995 4.565292 4.953377 13.457877 3.829750 21 C 6.083718 2.197315 1.321118 12.484992 3.520792 22 C 2.309369 6.452679 7.903003 7.752184 4.739268 23 C 7.345223 5.140302 5.021185 14.397707 4.310267 24 C 2.448551 6.839153 8.751598 5.378747 5.506121 25 C 6.509857 1.320299 1.352119 12.078688 4.057655 26 C 3.734602 7.966558 9.785672 4.820140 6.773437 27 C 2.820664 6.750688 8.845774 4.820469 5.595308 28 C 4.865378 8.866244 10.773868 3.501932 7.877979 29 C 4.202124 7.787342 9.924668 3.501711 6.886910 30 C 5.056139 8.789490 10.841461 2.586251 7.931261 31 C 6.448596 9.943032 12.020618 1.159574 9.251079 32 H 3.318618 4.916825 5.905591 10.905130 2.132806 33 H 3.018522 2.715307 4.196019 9.465855 2.150647 34 H 3.978307 3.295412 3.911180 11.034956 2.194118 35 H 2.728101 5.317584 7.084676 9.208040 2.809796 36 H 4.013432 5.452046 6.765689 10.960103 2.750840 37 H 3.219105 6.383889 7.831060 10.050978 3.485424 38 H 3.790419 2.022741 4.123666 9.717766 1.926987 39 H 5.191806 3.546972 4.890714 11.395399 2.708296 40 H 7.568831 5.763592 5.187840 15.011317 4.704377 41 H 7.498611 5.172444 5.592276 13.846227 4.699437 42 H 6.387243 3.221637 2.148650 13.042085 3.915847 43 H 3.348734 7.281981 8.627172 7.722345 5.747016 44 H 7.239862 2.096559 2.144286 12.326623 4.891221 45 H 4.094965 8.303508 9.956706 5.620073 7.044615 46 H 2.439096 6.067812 8.220642 5.636901 4.839980 47 H 5.828570 9.780568 11.619337 3.483845 8.844218 48 H 4.828670 7.987524 10.189983 3.483535 7.230788 11 12 13 14 15 11 C 0.000000 12 C 2.538277 0.000000 13 C 2.516120 2.524393 0.000000 14 C 1.526016 3.890852 3.054008 0.000000 15 C 1.500162 2.876506 3.848267 2.482253 0.000000 16 C 3.166279 3.065147 1.390058 3.838592 4.484043 17 C 3.538531 3.649034 1.392207 3.573179 4.871470 18 C 3.660007 4.401074 5.861165 4.259252 2.213813 19 C 4.436981 4.368962 2.443194 4.849791 5.816368 20 C 4.712587 4.803900 2.431752 4.633060 6.126362 21 C 4.793264 2.523243 3.432187 5.994417 5.377007 22 C 3.901931 4.473840 6.137236 4.769720 2.429265 23 C 5.049946 5.066275 2.783863 5.155738 6.497178 24 C 4.919919 5.544821 6.994128 5.289979 3.574090 25 C 5.581895 3.464060 3.998272 6.491639 6.157174 26 C 6.148154 6.642004 8.275863 6.582193 4.716049 27 C 5.193921 5.856757 7.018434 5.293079 4.109246 28 C 7.334850 7.787579 9.377964 7.640681 5.960127 29 C 6.552310 7.127284 8.284407 6.557499 5.490953 30 C 7.512505 8.004017 9.386096 7.633865 6.288032 31 C 8.884211 9.333586 10.683963 8.931738 7.696452 32 H 1.090410 2.802033 2.632182 2.152568 2.108892 33 H 2.846997 1.088497 3.443979 4.169454 2.625632 34 H 2.715795 1.085477 2.893246 4.193737 3.015363 35 H 2.153254 4.161432 3.517020 1.086995 2.720451 36 H 2.163790 4.222168 2.678622 1.088683 3.432373 37 H 2.157602 4.687470 3.994299 1.088449 2.727162 38 H 3.217883 2.428080 2.676730 3.756312 3.736716 39 H 3.718468 3.897175 2.125198 3.561222 4.885826 40 H 5.153877 5.039867 3.415772 5.640475 6.466074 41 H 5.587763 5.716839 3.414000 5.323778 6.974827 42 H 4.944721 2.859080 3.758413 6.230460 5.516981 43 H 4.933375 5.329913 7.130598 5.814581 3.485183 44 H 6.436079 4.443706 4.779873 7.212159 7.011220 45 H 6.334658 6.773250 8.533461 6.910953 4.843339 46 H 4.540148 5.301728 6.187165 4.506302 3.702326 47 H 8.272175 8.666226 10.353245 8.623798 6.853525 48 H 7.012331 7.592156 8.541513 6.864689 6.119756 16 17 18 19 20 16 C 0.000000 17 C 2.366274 0.000000 18 C 6.619035 6.743652 0.000000 19 C 1.380351 2.780328 7.973319 0.000000 20 C 2.749455 1.388173 8.081400 2.420981 0.000000 21 C 3.410944 4.182103 6.837013 4.138409 4.803948 22 C 6.631852 7.218653 1.368580 7.985831 8.492444 23 C 2.357773 2.379777 8.595397 1.383271 1.382083 24 C 7.888216 7.715407 1.466496 9.231527 9.083692 25 C 4.525843 4.135299 7.347750 5.119613 4.765890 26 C 9.090147 9.062557 2.502853 10.451076 10.430071 27 C 8.092440 7.500836 2.474473 9.379733 8.865007 28 C 10.282511 10.052038 3.768516 11.633366 11.429453 29 C 9.408334 8.663586 3.750610 10.677078 10.014750 30 C 10.429847 9.878053 4.258801 11.740743 11.245808 31 C 11.772755 11.092730 5.685458 13.067600 12.448309 32 H 2.762514 3.831070 4.305351 3.980808 4.797323 33 H 4.117830 4.453437 3.631477 5.440120 5.703982 34 H 2.948166 4.200713 4.651664 4.234452 5.202656 35 H 4.557483 3.782312 4.045260 5.572653 4.940349 36 H 3.380817 2.936855 5.318459 4.155763 3.786752 37 H 4.559820 4.568876 4.300740 5.513341 5.517288 38 H 3.949194 2.842184 4.895809 4.994588 4.150750 39 H 3.343331 1.079621 6.517606 3.859906 2.142434 40 H 2.146503 3.859162 8.638094 1.078886 3.402940 41 H 3.828933 2.159408 8.837478 3.391526 1.079593 42 H 3.353565 4.695457 7.066292 4.017760 5.210545 43 H 7.544207 8.250285 2.210310 8.889873 9.512501 44 H 5.393352 4.648211 8.085635 5.858486 5.160368 45 H 9.206130 9.448428 2.733131 10.574077 10.794110 46 H 7.339148 6.553535 2.660359 8.577775 7.901987 47 H 11.206787 11.074434 4.640877 12.568402 12.452193 48 H 9.751101 8.751547 4.615183 10.961404 10.064425 21 22 23 24 25 21 C 0.000000 22 C 6.794598 0.000000 23 C 4.761418 8.801131 0.000000 24 C 7.897001 2.531792 9.738286 0.000000 25 C 2.087192 7.657340 5.202126 8.123193 0.000000 26 C 8.912081 3.017737 11.033349 1.399114 9.211205 27 C 8.142952 3.764973 9.692628 1.398731 8.033539 28 C 9.995651 4.397476 12.129860 2.417564 10.092381 29 C 9.314029 4.943837 10.918859 2.418325 9.025791 30 C 10.182068 5.202124 12.082423 2.792497 10.011540 31 C 11.437438 6.605329 13.347376 4.219174 11.125002 32 H 4.767325 4.221242 4.829639 5.677525 5.908300 33 H 3.238242 3.781111 6.088279 4.662741 3.880066 34 H 2.642305 4.406646 5.187403 5.938132 4.126743 35 H 6.316202 4.846664 5.701285 4.826434 6.494256 36 H 5.972401 5.788613 4.296452 6.344346 6.424829 37 H 6.863796 4.692701 5.909486 5.329457 7.510084 38 H 3.744390 5.590550 5.040064 5.600090 3.221367 39 H 4.667900 7.183007 3.362953 7.319132 4.212916 40 H 4.590189 8.503090 2.156423 9.959865 5.817814 41 H 5.634965 9.354037 2.137044 9.740896 5.273588 42 H 1.077114 6.822630 4.896011 8.239074 3.143603 43 H 7.510573 1.076283 9.768501 2.937854 8.441205 44 H 3.128074 8.504517 5.727134 8.733178 1.077063 45 H 8.999961 2.719126 11.276577 2.156636 9.517268 46 H 7.567258 4.027404 8.792768 2.139491 7.355974 47 H 10.826245 5.055288 13.115518 3.397025 10.980676 48 H 9.688304 5.882220 11.070227 3.398094 9.187839 26 27 28 29 30 26 C 0.000000 27 C 2.409095 0.000000 28 C 1.381126 2.782172 0.000000 29 C 2.782993 1.382010 2.421670 0.000000 30 C 2.404923 2.404244 1.399017 1.397783 0.000000 31 C 3.708784 3.708928 2.447011 2.446681 1.426677 32 H 6.798920 6.118389 8.060082 7.492802 8.367517 33 H 5.702987 5.017583 6.813019 6.248772 7.052809 34 H 6.926388 6.457366 8.164224 7.769374 8.540772 35 H 6.178769 4.575784 7.104287 5.757544 6.927790 36 H 7.654313 6.269001 8.695237 7.498584 8.630897 37 H 6.517404 5.458543 7.590741 6.699235 7.673540 38 H 6.893380 5.306168 7.759673 6.384598 7.541390 39 H 8.694882 6.926997 9.576568 7.997730 9.270368 40 H 11.122675 10.213492 12.353344 11.538129 12.548130 41 H 11.112809 9.389149 12.037403 10.459177 11.743933 42 H 9.189207 8.638961 10.351627 9.865101 10.663646 43 H 2.908087 4.307775 4.241077 5.305478 5.281290 44 H 9.823986 8.504121 10.603850 9.388746 10.407376 45 H 1.080621 3.394007 2.125333 3.863551 3.378814 46 H 3.383140 1.079584 3.861669 2.140835 3.386959 47 H 2.140117 3.862378 1.080218 3.399824 2.152151 48 H 3.863337 2.141622 3.399978 1.080356 2.150882 31 32 33 34 35 31 C 0.000000 32 H 9.764245 0.000000 33 H 8.371121 3.318626 0.000000 34 H 9.910799 2.561179 1.772614 0.000000 35 H 8.163238 3.051395 4.246438 4.686719 0.000000 36 H 9.900103 2.502384 4.719999 4.512772 1.770725 37 H 8.970853 2.478119 4.894918 4.821613 1.768287 38 H 8.714323 4.021780 2.545180 3.482324 3.454637 39 H 10.416919 4.278814 4.487998 4.651799 3.448860 40 H 13.901422 4.516184 6.118423 4.701595 6.455623 41 H 12.881950 5.766364 6.551578 6.204083 5.486731 42 H 11.964979 4.685945 3.630212 2.540513 6.708257 43 H 6.614180 5.154575 4.596365 5.166523 5.904797 44 H 11.433612 6.842566 4.767267 5.174723 7.103008 45 H 4.570259 6.834455 5.858497 6.893865 6.665203 46 H 4.584525 5.546378 4.580525 6.000796 3.685662 47 H 2.667771 8.937528 7.673787 8.976833 8.131868 48 H 2.667351 8.015419 6.768690 8.332150 5.953034 36 37 38 39 40 36 H 0.000000 37 H 1.767678 0.000000 38 H 3.935564 4.792843 0.000000 39 H 3.062281 4.609424 2.380732 0.000000 40 H 4.977118 6.181370 5.966349 4.938713 0.000000 41 H 4.436847 6.201845 4.705442 2.493247 4.286163 42 H 6.206870 6.988934 4.556939 5.337512 4.234194 43 H 6.830280 5.665701 6.565646 8.234460 9.341339 44 H 7.102169 8.264603 3.738220 4.568632 6.585424 45 H 7.989916 6.770196 7.381709 9.192350 11.158638 46 H 5.410912 4.802478 4.451623 5.925590 9.461370 47 H 9.690544 8.521877 8.767141 10.624949 13.251752 48 H 7.718429 7.075214 6.510499 7.982166 11.878134 41 42 43 44 45 41 H 0.000000 42 H 6.127793 0.000000 43 H 10.392916 7.469126 0.000000 44 H 5.467771 4.156336 9.292067 0.000000 45 H 11.550232 9.157839 2.244038 10.207141 0.000000 46 H 8.379007 8.122410 4.776642 7.799201 4.282110 47 H 13.082076 11.137403 4.688566 11.499717 2.448234 48 H 10.402841 10.324349 6.323715 9.442847 4.943874 46 47 48 46 H 0.000000 47 H 4.941885 0.000000 48 H 2.473587 4.291381 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900898 0.0620266 0.0603177 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3738340948 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3340182009 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125083.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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1493. Iteration 1 A*A^-1 deviation from orthogonality is 3.04D-15 for 3305 2785. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3157. Iteration 1 A^-1*A deviation from orthogonality is 2.95D-15 for 808 239. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55927188 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 0.000000686 -0.000003546 -0.000002220 2 9 0.000000383 -0.000003299 -0.000000906 3 9 0.000000142 0.000000027 -0.000000490 4 8 -0.000000142 0.000001346 0.000000640 5 7 -0.000000657 -0.000001597 0.000002999 6 7 0.000000304 0.000000035 -0.000001312 7 7 -0.000000586 -0.000000171 0.000003916 8 7 -0.000000860 -0.000002302 0.000005243 9 7 -0.000000468 0.000004881 0.000000380 10 6 0.000000032 -0.000000325 -0.000000092 11 6 0.000000370 -0.000000451 -0.000001823 12 6 -0.000000223 -0.000001695 0.000001343 13 6 -0.000000099 -0.000000237 -0.000000222 14 6 0.000000610 0.000000924 -0.000003175 15 6 0.000000373 -0.000000873 -0.000001609 16 6 0.000000191 -0.000001809 -0.000000431 17 6 -0.000000085 0.000001401 0.000000211 18 6 0.000000235 -0.000000839 -0.000001313 19 6 0.000000438 -0.000001676 -0.000000568 20 6 -0.000000145 0.000001498 0.000000041 21 6 -0.000000592 -0.000002871 0.000003652 22 6 0.000000576 -0.000002235 -0.000001531 23 6 -0.000000013 -0.000000022 -0.000000611 24 6 0.000000328 0.000000441 -0.000000878 25 6 -0.000001230 -0.000000635 0.000005198 26 6 0.000000309 -0.000000184 -0.000001003 27 6 -0.000000025 0.000002357 -0.000000833 28 6 0.000000002 0.000000867 -0.000000517 29 6 -0.000000213 0.000003423 -0.000000213 30 6 -0.000000145 0.000002819 -0.000000417 31 6 -0.000000162 0.000003723 0.000000072 32 1 0.000000628 -0.000001814 -0.000002390 33 1 -0.000000251 -0.000001616 0.000001679 34 1 0.000000020 -0.000003163 0.000000722 35 1 0.000000403 0.000002207 -0.000002558 36 1 0.000000599 0.000001345 -0.000003170 37 1 0.000000892 0.000000740 -0.000004412 38 1 -0.000000526 0.000001433 0.000001904 39 1 -0.000000286 0.000002597 0.000000502 40 1 0.000000376 -0.000002911 -0.000001013 41 1 -0.000000251 0.000002776 0.000000230 42 1 -0.000000365 -0.000004126 0.000003047 43 1 0.000000597 -0.000003354 -0.000001704 44 1 -0.000001335 0.000000443 0.000006172 45 1 0.000000399 -0.000001602 -0.000001362 46 1 -0.000000048 0.000002850 -0.000000524 47 1 0.000000146 0.000000363 -0.000000712 48 1 -0.000000335 0.000004856 0.000000057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006172 RMS 0.000001821 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 0.000000058 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= -2.86D-11 DEPred=-2.11D-11 R= 1.36D+00 Trust test= 1.36D+00 RLast= 1.64D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00126 0.00306 0.00344 0.00387 0.00638 Eigenvalues --- 0.00868 0.00988 0.01310 0.01502 0.01607 Eigenvalues --- 0.01813 0.01876 0.01977 0.02123 0.02134 Eigenvalues --- 0.02181 0.02187 0.02202 0.02233 0.02238 Eigenvalues --- 0.02245 0.02252 0.02256 0.02287 0.02299 Eigenvalues --- 0.02308 0.02317 0.02321 0.02335 0.02515 Eigenvalues --- 0.02547 0.02669 0.03242 0.03330 0.04063 Eigenvalues --- 0.04783 0.04960 0.05239 0.05476 0.05671 Eigenvalues --- 0.05744 0.05760 0.06049 0.06625 0.06822 Eigenvalues --- 0.07599 0.08355 0.08612 0.09401 0.12496 Eigenvalues --- 0.14582 0.15323 0.15499 0.15991 0.15997 Eigenvalues --- 0.16000 0.16004 0.16007 0.16016 0.16023 Eigenvalues --- 0.16027 0.16081 0.16112 0.16591 0.17423 Eigenvalues --- 0.18146 0.20153 0.20689 0.21856 0.22190 Eigenvalues --- 0.22417 0.22814 0.23138 0.23990 0.24125 Eigenvalues --- 0.24287 0.24739 0.24809 0.24974 0.25059 Eigenvalues --- 0.25245 0.25898 0.26757 0.27123 0.28000 Eigenvalues --- 0.28690 0.29508 0.30093 0.30839 0.32394 Eigenvalues --- 0.33315 0.33824 0.34246 0.34812 0.34972 Eigenvalues --- 0.35037 0.35059 0.35367 0.35551 0.35886 Eigenvalues --- 0.35940 0.35949 0.36000 0.36028 0.36068 Eigenvalues --- 0.36153 0.36387 0.36525 0.36555 0.37070 Eigenvalues --- 0.37583 0.41806 0.42511 0.42752 0.43109 Eigenvalues --- 0.43554 0.44859 0.45487 0.46501 0.47046 Eigenvalues --- 0.47292 0.47533 0.48047 0.48336 0.48462 Eigenvalues --- 0.48700 0.49898 0.50500 0.51439 0.52873 Eigenvalues --- 0.53526 0.53930 0.56300 0.57038 0.62000 Eigenvalues --- 0.65259 0.66775 1.28772 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-4.84562120D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.53754 0.46246 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002328 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29424 -0.00000 -0.00000 -0.00000 -0.00000 3.29424 R2 3.23197 0.00000 -0.00000 0.00000 0.00000 3.23197 R3 2.55482 -0.00000 -0.00000 -0.00000 -0.00000 2.55482 R4 2.53272 -0.00000 -0.00000 -0.00000 -0.00000 2.53272 R5 2.65782 0.00000 -0.00000 0.00000 -0.00000 2.65782 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55153 -0.00000 -0.00000 0.00000 -0.00000 2.55153 R8 2.73095 -0.00000 -0.00000 0.00000 -0.00000 2.73095 R9 2.53005 -0.00000 -0.00000 0.00000 -0.00000 2.53005 R10 2.44772 0.00000 0.00000 0.00000 0.00000 2.44772 R11 2.59991 0.00000 0.00000 -0.00000 0.00000 2.59991 R12 2.49500 0.00000 0.00000 0.00000 0.00000 2.49500 R13 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3.13969 D98 -0.00092 -0.00000 -0.00000 -0.00000 -0.00000 -0.00092 D99 -0.00202 -0.00000 0.00000 -0.00000 0.00000 -0.00202 D100 3.14057 0.00000 0.00000 -0.00000 0.00000 3.14057 D101 -3.13963 0.00000 -0.00000 0.00000 -0.00000 -3.13963 D102 0.00728 -0.00000 -0.00000 0.00000 -0.00000 0.00728 D103 0.00227 0.00000 -0.00000 -0.00000 -0.00000 0.00227 D104 -3.13401 -0.00000 -0.00000 -0.00000 -0.00000 -3.13401 D105 3.14046 -0.00000 0.00000 -0.00000 0.00000 3.14047 D106 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 D107 -0.00142 0.00000 0.00000 -0.00000 0.00000 -0.00142 D108 -3.14141 -0.00000 0.00000 0.00000 0.00000 -3.14141 D109 -0.00169 -0.00000 0.00000 0.00000 0.00000 -0.00169 D110 -3.14041 -0.00000 -0.00000 0.00000 -0.00000 -3.14041 D111 3.13466 0.00000 0.00000 0.00000 0.00000 3.13466 D112 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00406 D113 0.00002 -0.00000 -0.00000 0.00000 -0.00000 0.00001 D114 -3.14099 -0.00000 -0.00000 0.00000 -0.00000 -3.14099 D115 3.13998 -0.00000 -0.00000 -0.00000 -0.00000 3.13998 D116 -0.00103 0.00000 -0.00000 0.00000 -0.00000 -0.00103 D117 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D118 -3.13993 0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D119 3.13897 0.00000 0.00000 -0.00000 0.00000 3.13898 D120 -0.00120 0.00000 0.00000 -0.00000 0.00000 -0.00120 D121 0.00059 0.00000 -0.00000 -0.00000 -0.00000 0.00059 D122 3.14076 0.00000 0.00000 -0.00000 0.00000 3.14076 D123 -3.14159 -0.00000 -0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00142 0.00000 0.00000 -0.00000 0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000152 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.365966D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746893 -1.564130 2.599595 2 9 0 -3.557588 -0.955821 1.729732 3 9 0 -6.923197 -0.957230 -1.512981 4 8 0 -0.782842 0.323489 -1.210053 5 7 0 -2.190905 1.985913 0.815893 6 7 0 1.565312 -1.041174 0.233473 7 7 0 -1.983122 2.729348 -0.291897 8 7 0 -3.806832 3.454474 0.811466 9 7 0 8.667545 0.760203 -1.745539 10 6 0 -1.504057 -0.181385 -0.113206 11 6 0 -0.862953 -1.542766 0.272711 12 6 0 -1.381220 0.814029 1.059962 13 6 0 -2.968625 -0.393987 -0.487101 14 6 0 -0.774572 -2.470491 -0.935693 15 6 0 0.493556 -1.360723 0.886901 16 6 0 -3.929622 -0.773402 0.442841 17 6 0 -3.407218 -0.212890 -1.795948 18 6 0 2.658498 -0.932429 1.061715 19 6 0 -5.260531 -0.969399 0.133597 20 6 0 -4.733930 -0.399037 -2.159551 21 6 0 -3.286716 2.421433 1.449949 22 6 0 2.399189 -1.179553 2.382586 23 6 0 -5.637090 -0.774504 -1.183088 24 6 0 3.955958 -0.572925 0.480366 25 6 0 -2.977232 3.597040 -0.246677 26 6 0 5.120934 -0.527755 1.253873 27 6 0 4.037549 -0.266587 -0.881966 28 6 0 6.333087 -0.184556 0.687828 29 6 0 5.244996 0.077229 -1.459732 30 6 0 6.401471 0.120416 -0.675831 31 6 0 7.651561 0.473539 -1.265734 32 1 0 -1.516165 -1.984545 1.025798 33 1 0 -0.338950 1.115952 1.145654 34 1 0 -1.705546 0.376905 1.999107 35 1 0 -0.101741 -2.047462 -1.677248 36 1 0 -1.756313 -2.606964 -1.386017 37 1 0 -0.393778 -3.444128 -0.632796 38 1 0 -1.027188 1.259520 -1.300500 39 1 0 -2.679519 0.075301 -2.539576 40 1 0 -5.971721 -1.259399 0.891294 41 1 0 -5.066863 -0.257677 -3.176750 42 1 0 -3.654083 1.967708 2.355128 43 1 0 3.073911 -1.158352 3.220850 44 1 0 -3.099294 4.356417 -1.000675 45 1 0 5.085756 -0.766888 2.307115 46 1 0 3.138019 -0.301568 -1.477890 47 1 0 7.227687 -0.153318 1.292465 48 1 0 5.299090 0.312947 -2.512671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433424 0.000000 3 F 8.724212 4.673598 0.000000 4 O 4.518474 4.240069 6.279806 0.000000 5 N 4.941159 3.369974 6.039895 2.975022 0.000000 6 N 2.557699 5.337619 8.666714 3.075695 4.859181 7 N 5.852150 4.488474 6.283808 2.841099 1.350211 8 N 7.008580 4.511766 5.880298 4.799387 2.183554 9 N 9.328421 12.824824 15.686774 9.475615 11.223602 10 C 3.786561 2.865861 5.650521 1.406457 2.456048 11 C 2.829566 3.119049 6.344928 2.384935 3.809210 12 C 3.543300 2.884015 6.361675 2.398260 1.445155 13 C 4.970110 2.361542 4.124113 2.411448 2.822511 14 C 3.954061 4.140518 6.358365 2.807430 4.993354 15 C 1.743236 4.157653 7.805797 2.977076 4.290845 16 C 5.210242 1.351953 3.580576 3.719872 3.282701 17 C 6.197038 3.606242 3.605027 2.741956 3.624344 18 C 2.533447 6.251921 9.921621 4.310578 5.665145 19 C 6.521042 2.334063 2.340048 4.850428 4.315322 20 C 7.351621 4.101257 2.350004 4.127310 4.583473 21 C 5.785880 3.399632 5.780857 4.212643 1.338844 22 C 1.710285 5.996621 10.106025 5.029067 5.791690 23 C 7.462401 3.583536 1.340257 4.976951 4.846856 24 C 3.971363 7.626329 11.066939 5.110509 6.666646 25 C 6.971947 4.997154 6.157559 4.057041 2.084010 26 C 4.692257 8.702093 12.365315 6.453690 7.744246 27 C 4.963194 8.061148 11.000596 4.867443 6.837406 28 C 6.063304 9.975263 13.459928 7.382176 8.796919 29 C 6.277350 9.419414 12.212202 6.038031 8.007133 30 C 6.748360 10.301838 13.394361 7.207009 8.918198 31 C 8.171126 11.690205 14.646904 8.435922 10.173229 32 H 2.788371 2.391903 6.061086 3.296030 4.032849 33 H 3.236640 3.872082 7.397211 2.524756 2.072514 34 H 3.184754 2.297559 6.429506 3.339602 2.055353 35 H 4.386932 4.974140 6.909982 2.510693 5.181552 36 H 4.820647 3.959641 5.425351 3.092922 5.111927 37 H 3.909459 4.667216 7.042208 3.831388 5.900315 38 H 5.131383 4.526916 6.302543 0.971617 2.522103 39 H 6.390548 4.478974 4.486515 2.329508 3.892089 40 H 6.939087 2.573554 2.603296 5.817702 4.983202 41 H 8.298960 5.180626 2.589107 4.749577 5.407960 42 H 5.648206 2.991230 5.848473 4.863948 2.123785 43 H 2.442463 6.800090 11.063081 6.058325 6.586995 44 H 7.925149 5.990412 6.566546 4.655567 3.121599 45 H 4.421185 8.664668 12.603346 6.928192 7.921582 46 H 4.892589 7.453055 10.082618 3.979395 6.236301 47 H 6.760153 10.823925 14.448679 8.405862 9.670228 48 H 7.097970 9.901944 12.328708 6.219874 8.365297 6 7 8 9 10 6 N 0.000000 7 N 5.204252 0.000000 8 N 7.028858 2.251474 0.000000 9 N 7.589675 10.928280 13.015661 0.000000 10 C 3.206313 2.955301 4.401961 10.344688 0.000000 11 C 2.479839 4.452474 5.824868 10.010364 1.553481 12 C 3.578674 2.420384 3.594063 10.433187 1.543458 13 C 4.636233 3.280937 4.147230 11.760794 1.526420 14 C 2.980764 5.377117 6.881305 10.012332 2.539416 15 C 1.295276 4.924651 6.456404 8.845460 2.526165 16 C 5.505436 4.074060 4.245692 12.877482 2.557936 17 C 5.434211 3.598192 4.517506 12.114014 2.540598 18 C 1.375815 6.065106 7.817163 6.845021 4.389916 19 C 6.826951 4.960160 4.705677 14.160296 3.846164 20 C 6.768999 4.565290 4.953382 13.457889 3.829750 21 C 6.083719 2.197316 1.321118 12.484998 3.520794 22 C 2.309369 6.452676 7.902994 7.752184 4.739266 23 C 7.345226 5.140300 5.021189 14.397717 4.310267 24 C 2.448552 6.839158 8.751599 5.378748 5.506123 25 C 6.509860 1.320299 1.352119 12.078703 4.057655 26 C 3.734604 7.966538 9.785646 4.820140 6.773431 27 C 2.820664 6.750725 8.845807 4.820469 5.595323 28 C 4.865380 8.866230 10.773847 3.501932 7.877975 29 C 4.202124 7.787379 9.924702 3.501710 6.886924 30 C 5.056141 8.789501 10.841468 2.586251 7.931267 31 C 6.448597 9.943045 12.020628 1.159574 9.251085 32 H 3.318618 4.916824 5.905592 10.905131 2.132806 33 H 3.018522 2.715309 4.196018 9.465860 2.150647 34 H 3.978306 3.295412 3.911179 11.034958 2.194117 35 H 2.728101 5.317585 7.084680 9.208041 2.809797 36 H 4.013432 5.452043 6.765692 10.960104 2.750839 37 H 3.219106 6.383889 7.831062 10.050978 3.485424 38 H 3.790424 2.022742 4.123668 9.717778 1.926987 39 H 5.191811 3.546970 4.890718 11.395413 2.708296 40 H 7.568832 5.763590 5.187843 15.011322 4.704377 41 H 7.498615 5.172441 5.592280 13.846242 4.699438 42 H 6.387243 3.221637 2.148650 13.042087 3.915851 43 H 3.348734 7.281977 8.627161 7.722345 5.747014 44 H 7.239866 2.096559 2.144287 12.326641 4.891221 45 H 4.094967 8.303468 9.956656 5.620073 7.044601 46 H 2.439095 6.067876 8.220702 5.636901 4.840007 47 H 5.828572 9.780540 11.619300 3.483845 8.844209 48 H 4.828670 7.987581 10.190039 3.483535 7.230809 11 12 13 14 15 11 C 0.000000 12 C 2.538276 0.000000 13 C 2.516121 2.524393 0.000000 14 C 1.526016 3.890852 3.054009 0.000000 15 C 1.500162 2.876505 3.848267 2.482254 0.000000 16 C 3.166279 3.065148 1.390058 3.838593 4.484042 17 C 3.538531 3.649034 1.392207 3.573180 4.871472 18 C 3.660008 4.401072 5.861166 4.259254 2.213813 19 C 4.436981 4.368962 2.443194 4.849792 5.816367 20 C 4.712588 4.803900 2.431752 4.633062 6.126363 21 C 4.793265 2.523243 3.432191 5.994420 5.377005 22 C 3.901931 4.473834 6.137234 4.769723 2.429266 23 C 5.049947 5.066275 2.783863 5.155740 6.497179 24 C 4.919921 5.544821 6.994131 5.289981 3.574091 25 C 5.581895 3.464060 3.998272 6.491639 6.157174 26 C 6.148156 6.641986 8.275859 6.582204 4.716050 27 C 5.193922 5.856779 7.018449 5.293069 4.109247 28 C 7.334852 7.787566 9.377962 7.640690 5.960128 29 C 6.552312 7.127304 8.284421 6.557492 5.490954 30 C 7.512507 8.004020 9.386103 7.633866 6.288033 31 C 8.884214 9.333591 10.683971 8.931739 7.696453 32 H 1.090410 2.802034 2.632181 2.152568 2.108892 33 H 2.846996 1.088497 3.443979 4.169453 2.625631 34 H 2.715795 1.085477 2.893246 4.193736 3.015361 35 H 2.153254 4.161432 3.517024 1.086995 2.720450 36 H 2.163790 4.222168 2.678622 1.088683 3.432373 37 H 2.157602 4.687470 3.994299 1.088448 2.727163 38 H 3.217883 2.428081 2.676730 3.756311 3.736717 39 H 3.718469 3.897175 2.125198 3.561223 4.885828 40 H 5.153877 5.039867 3.415772 5.640477 6.466073 41 H 5.587763 5.716839 3.414000 5.323781 6.974829 42 H 4.944724 2.859080 3.758420 6.230465 5.516979 43 H 4.933375 5.329907 7.130595 5.814583 3.485183 44 H 6.436078 4.443706 4.779872 7.212158 7.011221 45 H 6.334661 6.773217 8.533450 6.910971 4.843341 46 H 4.540149 5.301770 6.187189 4.506281 3.702327 47 H 8.272177 8.666204 10.353239 8.623812 6.853526 48 H 7.012332 7.592189 8.541534 6.864675 6.119757 16 17 18 19 20 16 C 0.000000 17 C 2.366274 0.000000 18 C 6.619034 6.743655 0.000000 19 C 1.380350 2.780327 7.973318 0.000000 20 C 2.749455 1.388173 8.081402 2.420981 0.000000 21 C 3.410949 4.182108 6.837009 4.138414 4.803953 22 C 6.631848 7.218652 1.368581 7.985827 8.492444 23 C 2.357773 2.379777 8.595398 1.383271 1.382083 24 C 7.888217 7.715412 1.466497 9.231529 9.083698 25 C 4.525842 4.135299 7.347750 5.119612 4.765890 26 C 9.090141 9.062555 2.502853 10.451071 10.430071 27 C 8.092452 7.500853 2.474474 9.379744 8.865022 28 C 10.282507 10.052039 3.768516 11.633364 11.429455 29 C 9.408346 8.663603 3.750610 10.677089 10.014767 30 C 10.429852 9.878063 4.258802 11.740748 11.245818 31 C 11.772760 11.092741 5.685459 13.067606 12.448321 32 H 2.762513 3.831069 4.305351 3.980807 4.797322 33 H 4.117830 4.453438 3.631474 5.440120 5.703983 34 H 2.948166 4.200712 4.651660 4.234451 5.202656 35 H 4.557486 3.782317 4.045261 5.572656 4.940354 36 H 3.380819 2.936855 5.318460 4.155766 3.786754 37 H 4.559820 4.568877 4.300743 5.513341 5.517289 38 H 3.949194 2.842183 4.895812 4.994588 4.150749 39 H 3.343331 1.079621 6.517610 3.859906 2.142434 40 H 2.146503 3.859162 8.638092 1.078886 3.402940 41 H 3.828933 2.159408 8.837482 3.391526 1.079593 42 H 3.353573 4.695464 7.066285 4.017770 5.210554 43 H 7.544202 8.250284 2.210310 8.889868 9.512500 44 H 5.393351 4.648209 8.085637 5.858484 5.160365 45 H 9.206118 9.448421 2.733132 10.574066 10.794104 46 H 7.339167 6.553560 2.660360 8.577793 7.902009 47 H 11.206779 11.074432 4.640878 12.568395 12.452192 48 H 9.751119 8.751571 4.615184 10.961421 10.064448 21 22 23 24 25 21 C 0.000000 22 C 6.794588 0.000000 23 C 4.761424 8.801129 0.000000 24 C 7.897000 2.531792 9.738290 0.000000 25 C 2.087192 7.657335 5.202125 8.123197 0.000000 26 C 8.912055 3.017736 11.033347 1.399114 9.211182 27 C 8.142981 3.764975 9.692641 1.398731 8.033577 28 C 9.995630 4.397475 12.129860 2.417564 10.092365 29 C 9.314056 4.943838 10.918873 2.418326 9.025830 30 C 10.182072 5.202124 12.082431 2.792498 10.011551 31 C 11.437444 6.605329 13.347385 4.219174 11.125016 32 H 4.767326 4.221242 4.829637 5.677526 5.908299 33 H 3.238240 3.781104 6.088279 4.662741 3.880067 34 H 2.642304 4.406639 5.187402 5.938130 4.126742 35 H 6.316205 4.846666 5.701290 4.826435 6.494258 36 H 5.972404 5.788615 4.296454 6.344347 6.424828 37 H 6.863798 4.692706 5.909487 5.329460 7.510085 38 H 3.744393 5.590550 5.040063 5.600096 3.221369 39 H 4.667904 7.183008 3.362953 7.319139 4.212917 40 H 4.590194 8.503085 2.156423 9.959866 5.817813 41 H 5.634971 9.354037 2.137044 9.740903 5.273587 42 H 1.077114 6.822617 4.896020 8.239070 3.143602 43 H 7.510561 1.076283 9.768497 2.937854 8.441198 44 H 3.128074 8.504513 5.727131 8.733183 1.077064 45 H 8.999912 2.719124 11.276569 2.156636 9.517222 46 H 7.567311 4.027406 8.792787 2.139492 7.356040 47 H 10.826209 5.055286 13.115514 3.397026 10.980643 48 H 9.688351 5.882221 11.070247 3.398094 9.187900 26 27 28 29 30 26 C 0.000000 27 C 2.409095 0.000000 28 C 1.381126 2.782172 0.000000 29 C 2.782993 1.382010 2.421670 0.000000 30 C 2.404924 2.404244 1.399017 1.397783 0.000000 31 C 3.708784 3.708928 2.447011 2.446682 1.426677 32 H 6.798922 6.118389 8.060084 7.492802 8.367518 33 H 5.702965 5.017609 6.813003 6.248795 7.052813 34 H 6.926371 6.457384 8.164210 7.769390 8.540773 35 H 6.178779 4.575774 7.104296 5.757536 6.927791 36 H 7.654322 6.268992 8.695246 7.498577 8.630898 37 H 6.517423 5.458526 7.590756 6.699220 7.673541 38 H 6.893371 5.306197 7.759668 6.384627 7.541401 39 H 8.694883 6.927016 9.576572 7.997750 9.270380 40 H 11.122669 10.213501 12.353340 11.538139 12.548133 41 H 11.112811 9.389165 12.037408 10.459195 11.743945 42 H 9.189179 8.638984 10.351604 9.865124 10.663646 43 H 2.908084 4.307777 4.241075 5.305480 5.281290 44 H 9.823964 8.504163 10.603835 9.388790 10.407390 45 H 1.080621 3.394007 2.125333 3.863551 3.378814 46 H 3.383140 1.079584 3.861669 2.140834 3.386958 47 H 2.140117 3.862378 1.080218 3.399824 2.152151 48 H 3.863337 2.141622 3.399978 1.080356 2.150882 31 32 33 34 35 31 C 0.000000 32 H 9.764246 0.000000 33 H 8.371126 3.318626 0.000000 34 H 9.910801 2.561179 1.772613 0.000000 35 H 8.163240 3.051395 4.246437 4.686719 0.000000 36 H 9.900104 2.502384 4.719998 4.512772 1.770725 37 H 8.970853 2.478118 4.894918 4.821612 1.768287 38 H 8.714336 4.021780 2.545181 3.482324 3.454637 39 H 10.416932 4.278813 4.487999 4.651798 3.448865 40 H 13.901427 4.516183 6.118423 4.701594 6.455627 41 H 12.881963 5.766363 6.551579 6.204082 5.486737 42 H 11.964980 4.685949 3.630209 2.540512 6.708262 43 H 6.614180 5.154575 4.596359 5.166515 5.904798 44 H 11.433630 6.842565 4.767268 5.174722 7.103010 45 H 4.570259 6.834459 5.858457 6.893833 6.665219 46 H 4.584525 5.546376 4.580574 6.000829 3.685638 47 H 2.667771 8.937530 7.673760 8.976811 8.131881 48 H 2.667351 8.015419 6.768726 8.332176 5.953019 36 37 38 39 40 36 H 0.000000 37 H 1.767678 0.000000 38 H 3.935560 4.792842 0.000000 39 H 3.062279 4.609424 2.380731 0.000000 40 H 4.977121 6.181370 5.966349 4.938713 0.000000 41 H 4.436848 6.201846 4.705441 2.493247 4.286163 42 H 6.206877 6.988938 4.556942 5.337518 4.234204 43 H 6.830282 5.665706 6.565646 8.234461 9.341333 44 H 7.102167 8.264603 3.738221 4.568631 6.585422 45 H 7.989932 6.770228 7.381687 9.192344 11.158626 46 H 5.410894 4.802442 4.451675 5.925618 9.461386 47 H 9.690557 8.521900 8.767128 10.624948 13.251744 48 H 7.718416 7.075188 6.510542 7.982193 11.878150 41 42 43 44 45 41 H 0.000000 42 H 6.127802 0.000000 43 H 10.392916 7.469111 0.000000 44 H 5.467768 4.156336 9.292062 0.000000 45 H 11.550228 9.157790 2.244031 10.207095 0.000000 46 H 8.379030 8.122455 4.776645 7.799272 4.282110 47 H 13.082077 11.137366 4.688562 11.499685 2.448234 48 H 10.402865 10.324389 6.323717 9.442916 4.943874 46 47 48 46 H 0.000000 47 H 4.941885 0.000000 48 H 2.473587 4.291381 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900901 0.0620265 0.0603177 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3734715748 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3336556887 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125083.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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2785. Iteration 1 A*A^-1 deviation from orthogonality is 5.11D-15 for 3447 796. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1900. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 3326 2775. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55927188 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 0.000000672 -0.000003255 -0.000002032 2 9 0.000000408 -0.000003334 -0.000000802 3 9 0.000000112 0.000000025 -0.000000527 4 8 -0.000000240 0.000001388 0.000000632 5 7 -0.000000423 -0.000001754 0.000002901 6 7 0.000000310 0.000000116 -0.000001407 7 7 -0.000000890 -0.000000200 0.000004019 8 7 -0.000000978 -0.000002091 0.000004975 9 7 -0.000000379 0.000004810 0.000000360 10 6 0.000000006 -0.000000292 0.000000055 11 6 0.000000426 -0.000000598 -0.000001835 12 6 -0.000000183 -0.000001790 0.000001332 13 6 0.000000053 -0.000000210 -0.000000124 14 6 0.000000593 0.000001018 -0.000003076 15 6 0.000000376 -0.000001049 -0.000001718 16 6 0.000000216 -0.000001713 -0.000000607 17 6 -0.000000116 0.000001407 0.000000169 18 6 0.000000367 -0.000000646 -0.000001304 19 6 0.000000266 -0.000001688 -0.000000696 20 6 -0.000000117 0.000001510 0.000000021 21 6 -0.000000557 -0.000002911 0.000003651 22 6 0.000000523 -0.000002492 -0.000001665 23 6 0.000000093 -0.000000051 -0.000000375 24 6 0.000000148 0.000000482 -0.000001001 25 6 -0.000001079 -0.000000543 0.000005215 26 6 0.000000262 -0.000000211 -0.000001043 27 6 -0.000000026 0.000002336 -0.000000581 28 6 0.000000112 0.000000898 -0.000000733 29 6 -0.000000160 0.000003452 -0.000000209 30 6 -0.000000102 0.000002727 -0.000000249 31 6 -0.000000348 0.000003850 0.000000112 32 1 0.000000644 -0.000001806 -0.000002387 33 1 -0.000000261 -0.000001631 0.000001650 34 1 0.000000045 -0.000003150 0.000000778 35 1 0.000000416 0.000002199 -0.000002596 36 1 0.000000597 0.000001335 -0.000003186 37 1 0.000000905 0.000000718 -0.000004423 38 1 -0.000000501 0.000001430 0.000001895 39 1 -0.000000276 0.000002608 0.000000468 40 1 0.000000416 -0.000002902 -0.000001017 41 1 -0.000000237 0.000002772 0.000000233 42 1 -0.000000401 -0.000004207 0.000003120 43 1 0.000000588 -0.000003414 -0.000001689 44 1 -0.000001366 0.000000428 0.000006220 45 1 0.000000397 -0.000001637 -0.000001324 46 1 -0.000000074 0.000002871 -0.000000552 47 1 0.000000112 0.000000331 -0.000000723 48 1 -0.000000347 0.000004869 0.000000073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006220 RMS 0.000001820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000098 RMS 0.000000021 Search for a local minimum. Step number 131 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 131 DE= -3.82D-11 DEPred=-1.37D-11 R= 2.80D+00 Trust test= 2.80D+00 RLast= 7.59D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00126 0.00306 0.00344 0.00387 0.00638 Eigenvalues --- 0.00868 0.00988 0.01310 0.01502 0.01607 Eigenvalues --- 0.01813 0.01876 0.01977 0.02123 0.02134 Eigenvalues --- 0.02181 0.02187 0.02202 0.02233 0.02238 Eigenvalues --- 0.02245 0.02252 0.02256 0.02287 0.02299 Eigenvalues --- 0.02308 0.02317 0.02321 0.02335 0.02515 Eigenvalues --- 0.02547 0.02669 0.03242 0.03330 0.04063 Eigenvalues --- 0.04783 0.04960 0.05239 0.05476 0.05671 Eigenvalues --- 0.05744 0.05760 0.06049 0.06625 0.06822 Eigenvalues --- 0.07599 0.08355 0.08612 0.09401 0.12496 Eigenvalues --- 0.14582 0.15323 0.15499 0.15991 0.15997 Eigenvalues --- 0.16000 0.16004 0.16007 0.16016 0.16023 Eigenvalues --- 0.16027 0.16081 0.16112 0.16591 0.17423 Eigenvalues --- 0.18146 0.20153 0.20689 0.21856 0.22190 Eigenvalues --- 0.22417 0.22814 0.23138 0.23990 0.24125 Eigenvalues --- 0.24287 0.24739 0.24809 0.24974 0.25059 Eigenvalues --- 0.25245 0.25898 0.26757 0.27123 0.28000 Eigenvalues --- 0.28690 0.29508 0.30093 0.30839 0.32394 Eigenvalues --- 0.33315 0.33824 0.34246 0.34812 0.34972 Eigenvalues --- 0.35037 0.35059 0.35367 0.35551 0.35886 Eigenvalues --- 0.35940 0.35949 0.36000 0.36028 0.36068 Eigenvalues --- 0.36153 0.36387 0.36525 0.36555 0.37070 Eigenvalues --- 0.37583 0.41806 0.42511 0.42752 0.43109 Eigenvalues --- 0.43554 0.44859 0.45487 0.46501 0.47046 Eigenvalues --- 0.47292 0.47533 0.48047 0.48336 0.48462 Eigenvalues --- 0.48700 0.49898 0.50500 0.51439 0.52873 Eigenvalues --- 0.53526 0.53930 0.56300 0.57038 0.62000 Eigenvalues --- 0.65259 0.66775 1.28772 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-7.84347391D-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= 1.26159945D-03 Skip linear search -- no minimum in search direction. 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 3.29424 -0.00000 0.00000 0.00000 0.00000 3.29424 R2 3.23197 0.00000 0.00000 0.00000 0.00000 3.23197 R3 2.55482 0.00000 0.00000 0.00000 0.00000 2.55482 R4 2.53272 -0.00000 0.00000 0.00000 0.00000 2.53272 R5 2.65782 0.00000 0.00000 0.00000 0.00000 2.65782 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55153 -0.00000 0.00000 0.00000 0.00000 2.55153 R8 2.73095 -0.00000 0.00000 0.00000 0.00000 2.73095 R9 2.53005 0.00000 0.00000 -0.00000 -0.00000 2.53005 R10 2.44772 0.00000 0.00000 -0.00000 -0.00000 2.44772 R11 2.59991 0.00000 0.00000 -0.00000 -0.00000 2.59991 R12 2.49500 -0.00000 0.00000 -0.00000 -0.00000 2.49500 R13 2.49655 0.00000 0.00000 0.00000 0.00000 2.49655 R14 2.55513 -0.00000 0.00000 -0.00000 -0.00000 2.55513 R15 2.19128 0.00000 0.00000 0.00000 0.00000 2.19128 R16 2.93565 -0.00000 0.00000 -0.00000 -0.00000 2.93565 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88452 -0.00000 0.00000 -0.00000 -0.00000 2.88452 R19 2.88375 0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83490 -0.00000 0.00000 -0.00000 -0.00000 2.83490 R21 2.06058 -0.00000 0.00000 -0.00000 -0.00000 2.06058 R22 2.05696 -0.00000 0.00000 -0.00000 -0.00000 2.05696 R23 2.05125 -0.00000 0.00000 0.00000 0.00000 2.05125 R24 2.62683 -0.00000 0.00000 -0.00000 -0.00000 2.62683 R25 2.63089 -0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05731 -0.00000 0.00000 -0.00000 -0.00000 2.05731 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 -0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62327 0.00000 0.00000 -0.00000 -0.00000 2.62327 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58624 -0.00000 0.00000 -0.00000 -0.00000 2.58624 R33 2.77128 -0.00000 0.00000 -0.00000 -0.00000 2.77128 R34 2.61400 -0.00000 0.00000 -0.00000 -0.00000 2.61400 R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 -0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64394 0.00000 0.00000 -0.00000 -0.00000 2.64394 R41 2.64322 -0.00000 0.00000 -0.00000 -0.00000 2.64322 R42 2.03536 -0.00000 0.00000 -0.00000 -0.00000 2.03536 R43 2.60995 -0.00000 0.00000 0.00000 0.00000 2.60995 R44 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R45 2.61162 -0.00000 0.00000 -0.00000 -0.00000 2.61162 R46 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R47 2.64376 -0.00000 0.00000 -0.00000 -0.00000 2.64376 R48 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64143 -0.00000 0.00000 0.00000 0.00000 2.64143 R50 2.04158 0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69603 -0.00000 0.00000 -0.00000 -0.00000 2.69603 A1 1.56030 0.00000 0.00000 0.00000 0.00000 1.56030 A2 1.86446 0.00000 0.00000 0.00000 0.00000 1.86446 A3 2.09305 -0.00000 0.00000 0.00000 0.00000 2.09305 A4 1.91283 -0.00000 0.00000 -0.00000 -0.00000 1.91283 A5 2.26839 0.00000 0.00000 0.00000 0.00000 2.26839 A6 1.95332 0.00000 0.00000 -0.00000 -0.00000 1.95332 A7 1.79044 0.00000 0.00000 0.00000 0.00000 1.79044 A8 1.79170 -0.00000 0.00000 -0.00000 -0.00000 1.79170 A9 1.87202 -0.00000 0.00000 0.00000 0.00000 1.87202 A10 1.89700 -0.00000 0.00000 -0.00000 -0.00000 1.89700 A11 1.92941 0.00000 0.00000 -0.00000 -0.00000 1.92941 A12 1.92145 0.00000 0.00000 0.00000 0.00000 1.92145 A13 1.91215 -0.00000 0.00000 0.00000 0.00000 1.91215 A14 1.93090 -0.00000 0.00000 0.00000 0.00000 1.93090 A15 1.93901 -0.00000 0.00000 0.00000 0.00000 1.93901 A16 1.94823 0.00000 0.00000 -0.00000 -0.00000 1.94823 A17 1.85396 0.00000 0.00000 0.00000 0.00000 1.85396 A18 1.92368 -0.00000 0.00000 -0.00000 -0.00000 1.92368 A19 1.91271 0.00000 0.00000 0.00000 0.00000 1.91271 A20 1.88398 -0.00000 0.00000 0.00000 0.00000 1.88398 A21 1.92838 -0.00000 0.00000 -0.00000 -0.00000 1.92838 A22 1.90165 0.00000 0.00000 -0.00000 -0.00000 1.90165 A23 1.88102 0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89118 0.00000 0.00000 -0.00000 -0.00000 1.89118 A25 1.95426 0.00000 0.00000 0.00000 0.00000 1.95426 A26 1.90677 -0.00000 0.00000 0.00000 0.00000 1.90677 A27 2.13823 -0.00000 0.00000 0.00000 0.00000 2.13823 A28 2.11114 0.00000 0.00000 -0.00000 -0.00000 2.11114 A29 2.03381 -0.00000 0.00000 -0.00000 -0.00000 2.03381 A30 1.91715 0.00000 0.00000 0.00000 0.00000 1.91715 A31 1.93000 0.00000 0.00000 0.00000 0.00000 1.93000 A32 1.92166 0.00000 0.00000 0.00000 0.00000 1.92166 A33 1.90157 -0.00000 0.00000 -0.00000 -0.00000 1.90157 A34 1.89802 -0.00000 0.00000 -0.00000 -0.00000 1.89802 A35 1.89490 -0.00000 0.00000 -0.00000 -0.00000 1.89490 A36 1.98687 -0.00000 0.00000 -0.00000 -0.00000 1.98687 A37 2.11705 0.00000 0.00000 0.00000 0.00000 2.11705 A38 2.17925 0.00000 0.00000 -0.00000 -0.00000 2.17925 A39 2.07531 -0.00000 0.00000 -0.00000 -0.00000 2.07531 A40 2.04814 -0.00000 0.00000 -0.00000 -0.00000 2.04814 A41 2.15970 0.00000 0.00000 0.00000 0.00000 2.15970 A42 2.12927 -0.00000 0.00000 -0.00000 -0.00000 2.12927 A43 2.06000 0.00000 0.00000 0.00000 0.00000 2.06000 A44 2.09390 -0.00000 0.00000 0.00000 0.00000 2.09390 A45 2.00005 -0.00000 0.00000 0.00000 0.00000 2.00005 A46 2.07569 -0.00000 0.00000 -0.00000 -0.00000 2.07569 A47 2.20744 0.00000 0.00000 0.00000 0.00000 2.20744 A48 2.04397 -0.00000 0.00000 -0.00000 -0.00000 2.04397 A49 2.11345 0.00000 0.00000 -0.00000 -0.00000 2.11345 A50 2.12576 0.00000 0.00000 0.00000 0.00000 2.12576 A51 2.06680 -0.00000 0.00000 0.00000 0.00000 2.06680 A52 2.12230 0.00000 0.00000 -0.00000 -0.00000 2.12230 A53 2.09408 0.00000 0.00000 -0.00000 -0.00000 2.09408 A54 1.92593 -0.00000 0.00000 0.00000 0.00000 1.92593 A55 2.14137 0.00000 0.00000 -0.00000 -0.00000 2.14137 A56 2.21587 -0.00000 0.00000 0.00000 0.00000 2.21587 A57 1.92422 0.00000 0.00000 -0.00000 -0.00000 1.92422 A58 2.10744 0.00000 0.00000 0.00000 0.00000 2.10744 A59 2.25153 -0.00000 0.00000 -0.00000 -0.00000 2.25153 A60 2.06725 0.00000 0.00000 0.00000 0.00000 2.06725 A61 2.08313 0.00000 0.00000 -0.00000 -0.00000 2.08313 A62 2.13281 -0.00000 0.00000 0.00000 0.00000 2.13281 A63 2.12401 0.00000 0.00000 0.00000 0.00000 2.12401 A64 2.08449 0.00000 0.00000 -0.00000 -0.00000 2.08449 A65 2.07468 -0.00000 0.00000 0.00000 0.00000 2.07468 A66 2.00367 0.00000 0.00000 -0.00000 -0.00000 2.00367 A67 2.12316 -0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15634 -0.00000 0.00000 -0.00000 -0.00000 2.15634 A69 2.10856 -0.00000 0.00000 -0.00000 -0.00000 2.10856 A70 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A71 2.07490 0.00000 0.00000 0.00000 0.00000 2.07490 A72 2.10904 -0.00000 0.00000 -0.00000 -0.00000 2.10904 A73 2.07365 0.00000 0.00000 -0.00000 -0.00000 2.07365 A74 2.10049 -0.00000 0.00000 0.00000 0.00000 2.10049 A75 2.09042 0.00000 0.00000 -0.00000 -0.00000 2.09042 A76 2.09975 -0.00000 0.00000 0.00000 0.00000 2.09975 A77 2.09302 0.00000 0.00000 0.00000 0.00000 2.09302 A78 2.08988 0.00000 0.00000 -0.00000 -0.00000 2.08988 A79 2.10073 -0.00000 0.00000 0.00000 0.00000 2.10073 A80 2.09257 0.00000 0.00000 -0.00000 -0.00000 2.09257 A81 2.09378 0.00000 0.00000 0.00000 0.00000 2.09378 A82 2.09418 0.00000 0.00000 -0.00000 -0.00000 2.09418 A83 2.09522 -0.00000 0.00000 -0.00000 -0.00000 2.09522 A84 3.14185 0.00000 0.00000 -0.00000 -0.00000 3.14185 A85 3.14202 -0.00000 0.00000 0.00000 0.00000 3.14202 D1 0.00567 -0.00000 0.00000 -0.00000 -0.00000 0.00567 D2 -3.13056 -0.00000 0.00000 -0.00000 -0.00000 -3.13056 D3 -0.00498 0.00000 0.00000 0.00000 0.00000 -0.00498 D4 3.13799 0.00000 0.00000 -0.00000 -0.00000 3.13799 D5 -2.88983 -0.00000 0.00000 0.00000 0.00000 -2.88983 D6 -0.81287 0.00000 0.00000 0.00000 0.00000 -0.81287 D7 1.30954 0.00000 0.00000 0.00000 0.00000 1.30954 D8 3.02678 -0.00000 0.00000 -0.00000 -0.00000 3.02678 D9 0.01445 -0.00000 0.00000 0.00000 0.00000 0.01445 D10 -1.01135 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 0.000193 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-6.721408D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746895 -1.564126 2.599605 2 9 0 -3.557591 -0.955810 1.729736 3 9 0 -6.923193 -0.957235 -1.512986 4 8 0 -0.782839 0.323481 -1.210051 5 7 0 -2.190904 1.985916 0.815884 6 7 0 1.565310 -1.041173 0.233481 7 7 0 -1.983116 2.729347 -0.291910 8 7 0 -3.806830 3.454477 0.811442 9 7 0 8.667534 0.760216 -1.745546 10 6 0 -1.504055 -0.181388 -0.113202 11 6 0 -0.862954 -1.542767 0.272723 12 6 0 -1.381220 0.814033 1.059960 13 6 0 -2.968623 -0.393990 -0.487099 14 6 0 -0.774573 -2.470498 -0.935676 15 6 0 0.493556 -1.360722 0.886912 16 6 0 -3.929622 -0.773399 0.442842 17 6 0 -3.407212 -0.212901 -1.795949 18 6 0 2.658498 -0.932429 1.061721 19 6 0 -5.260531 -0.969396 0.133596 20 6 0 -4.733924 -0.399048 -2.159553 21 6 0 -3.286717 2.421440 1.449932 22 6 0 2.399192 -1.179553 2.382593 23 6 0 -5.637087 -0.774509 -1.183090 24 6 0 3.955957 -0.572925 0.480369 25 6 0 -2.977226 3.597039 -0.246697 26 6 0 5.120944 -0.527807 1.253861 27 6 0 4.037533 -0.266533 -0.881952 28 6 0 6.333095 -0.184604 0.687813 29 6 0 5.244978 0.077288 -1.459720 30 6 0 6.401464 0.120423 -0.675833 31 6 0 7.651552 0.473551 -1.265739 32 1 0 -1.516166 -1.984540 1.025812 33 1 0 -0.338950 1.115955 1.145652 34 1 0 -1.705549 0.376914 1.999107 35 1 0 -0.101743 -2.047474 -1.677234 36 1 0 -1.756315 -2.606975 -1.385998 37 1 0 -0.393779 -3.444134 -0.632774 38 1 0 -1.027182 1.259511 -1.300502 39 1 0 -2.679511 0.075286 -2.539576 40 1 0 -5.971723 -1.259392 0.891294 41 1 0 -5.066855 -0.257694 -3.176754 42 1 0 -3.654088 1.967718 2.355111 43 1 0 3.073915 -1.158349 3.220855 44 1 0 -3.099284 4.356413 -1.000699 45 1 0 5.085777 -0.766988 2.307093 46 1 0 3.137994 -0.301475 -1.477864 47 1 0 7.227704 -0.153408 1.292439 48 1 0 5.299061 0.313048 -2.512650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433432 0.000000 3 F 8.724217 4.673598 0.000000 4 O 4.518476 4.240069 6.279805 0.000000 5 N 4.941167 3.369973 6.039895 2.975021 0.000000 6 N 2.557699 5.337619 8.666711 3.075690 4.859178 7 N 5.852156 4.488475 6.283811 2.841098 1.350211 8 N 7.008589 4.511765 5.880297 4.799385 2.183554 9 N 9.328420 12.824820 15.686761 9.475602 11.223588 10 C 3.786564 2.865861 5.650521 1.406457 2.456047 11 C 2.829567 3.119050 6.344927 2.384935 3.809210 12 C 3.543306 2.884014 6.361675 2.398260 1.445155 13 C 4.970114 2.361542 4.124113 2.411447 2.822510 14 C 3.954059 4.140518 6.358362 2.807431 4.993354 15 C 1.743236 4.157655 7.805797 2.977075 4.290845 16 C 5.210248 1.351953 3.580576 3.719872 3.282700 17 C 6.197040 3.606241 3.605027 2.741955 3.624344 18 C 2.533447 6.251924 9.921620 4.310575 5.665146 19 C 6.521048 2.334063 2.340048 4.850428 4.315321 20 C 7.351624 4.101257 2.350004 4.127309 4.583474 21 C 5.785889 3.399629 5.780855 4.212641 1.338844 22 C 1.710285 5.996628 10.106028 5.029067 5.791697 23 C 7.462406 3.583536 1.340257 4.976950 4.846856 24 C 3.971362 7.626331 11.066935 5.110503 6.666643 25 C 6.971954 4.997154 6.157561 4.057039 2.084010 26 C 4.692258 8.702104 12.365317 6.453697 7.744272 27 C 4.963193 8.061137 11.000581 4.867417 6.837367 28 C 6.063305 9.975271 13.459927 7.382178 8.796938 29 C 6.277349 9.419402 12.212185 6.038006 8.007095 30 C 6.748359 10.301836 13.394351 7.206998 8.918188 31 C 8.171126 11.690202 14.646892 8.435909 10.173217 32 H 2.788372 2.391905 6.061088 3.296030 4.032848 33 H 3.236646 3.872082 7.397211 2.524756 2.072514 34 H 3.184763 2.297559 6.429507 3.339603 2.055353 35 H 4.386931 4.974139 6.909977 2.510693 5.181551 36 H 4.820645 3.959639 5.425348 3.092925 5.111927 37 H 3.909455 4.667217 7.042207 3.831388 5.900314 38 H 5.131385 4.526915 6.302544 0.971617 2.522102 39 H 6.390549 4.478974 4.486515 2.329508 3.892089 40 H 6.939093 2.573554 2.603297 5.817702 4.983202 41 H 8.298962 5.180626 2.589107 4.749577 5.407960 42 H 5.648217 2.991225 5.848467 4.863946 2.123785 43 H 2.442464 6.800098 11.063086 6.058325 6.587003 44 H 7.925154 5.990412 6.566550 4.655566 3.121599 45 H 4.421187 8.664688 12.603355 6.928209 7.921633 46 H 4.892586 7.453033 10.082595 3.979349 6.236232 47 H 6.760155 10.823939 14.448682 8.405871 9.670263 48 H 7.097968 9.901925 12.328684 6.219837 8.365237 6 7 8 9 10 6 N 0.000000 7 N 5.204247 0.000000 8 N 7.028855 2.251474 0.000000 9 N 7.589673 10.928260 13.015644 0.000000 10 C 3.206310 2.955302 4.401960 10.344679 0.000000 11 C 2.479839 4.452474 5.824867 10.010361 1.553481 12 C 3.578672 2.420384 3.594064 10.433178 1.543457 13 C 4.636231 3.280938 4.147228 11.760784 1.526420 14 C 2.980764 5.377118 6.881303 10.012332 2.539416 15 C 1.295276 4.924650 6.456404 8.845458 2.526164 16 C 5.505435 4.074061 4.245690 12.877475 2.557936 17 C 5.434207 3.598194 4.517504 12.114000 2.540597 18 C 1.375815 6.065105 7.817165 6.845021 4.389916 19 C 6.826950 4.960162 4.705675 14.160287 3.846164 20 C 6.768995 4.565292 4.953380 13.457874 3.829750 21 C 6.083717 2.197315 1.321118 12.484986 3.520793 22 C 2.309369 6.452680 7.903003 7.752184 4.739268 23 C 7.345223 5.140302 5.021187 14.397705 4.310267 24 C 2.448551 6.839151 8.751596 5.378747 5.506120 25 C 6.509855 1.320299 1.352119 12.078681 4.057655 26 C 3.734602 7.966562 9.785676 4.820140 6.773439 27 C 2.820664 6.750678 8.845763 4.820469 5.595304 28 C 4.865378 8.866247 10.773870 3.501932 7.877980 29 C 4.202124 7.787331 9.924657 3.501710 6.886906 30 C 5.056139 8.789485 10.841456 2.586251 7.931260 31 C 6.448596 9.943026 12.020612 1.159574 9.251077 32 H 3.318618 4.916824 5.905591 10.905130 2.132806 33 H 3.018521 2.715308 4.196019 9.465851 2.150647 34 H 3.978307 3.295412 3.911180 11.034953 2.194118 35 H 2.728102 5.317584 7.084677 9.208040 2.809796 36 H 4.013432 5.452045 6.765690 10.960103 2.750840 37 H 3.219107 6.383889 7.831061 10.050980 3.485424 38 H 3.790419 2.022741 4.123666 9.717761 1.926987 39 H 5.191805 3.546972 4.890716 11.395396 2.708296 40 H 7.568831 5.763592 5.187842 15.011315 4.704377 41 H 7.498610 5.172445 5.592279 13.846224 4.699437 42 H 6.387242 3.221637 2.148650 13.042079 3.915848 43 H 3.348734 7.281981 8.627172 7.722345 5.747017 44 H 7.239861 2.096559 2.144286 12.326615 4.891221 45 H 4.094964 8.303518 9.956717 5.620073 7.044619 46 H 2.439096 6.067794 8.220625 5.636901 4.839973 47 H 5.828569 9.780574 11.619343 3.483845 8.844220 48 H 4.828670 7.987508 10.189966 3.483535 7.230782 11 12 13 14 15 11 C 0.000000 12 C 2.538276 0.000000 13 C 2.516120 2.524393 0.000000 14 C 1.526016 3.890852 3.054008 0.000000 15 C 1.500162 2.876506 3.848267 2.482253 0.000000 16 C 3.166279 3.065148 1.390058 3.838592 4.484044 17 C 3.538531 3.649035 1.392207 3.573178 4.871470 18 C 3.660007 4.401074 5.861165 4.259253 2.213813 19 C 4.436981 4.368962 2.443194 4.849791 5.816368 20 C 4.712587 4.803901 2.431752 4.633060 6.126362 21 C 4.793264 2.523243 3.432188 5.994418 5.377007 22 C 3.901931 4.473841 6.137237 4.769720 2.429266 23 C 5.049946 5.066275 2.783863 5.155737 6.497179 24 C 4.919919 5.544820 6.994127 5.289980 3.574090 25 C 5.581895 3.464060 3.998272 6.491639 6.157174 26 C 6.148154 6.642007 8.275865 6.582192 4.716049 27 C 5.193921 5.856750 7.018431 5.293082 4.109246 28 C 7.334850 7.787581 9.377965 7.640679 5.960127 29 C 6.552310 7.127277 8.284403 6.557502 5.490953 30 C 7.512505 8.004014 9.386095 7.633866 6.288032 31 C 8.884211 9.333583 10.683961 8.931738 7.696452 32 H 1.090410 2.802033 2.632182 2.152568 2.108892 33 H 2.846996 1.088497 3.443979 4.169454 2.625632 34 H 2.715795 1.085477 2.893246 4.193736 3.015364 35 H 2.153254 4.161432 3.517021 1.086995 2.720451 36 H 2.163791 4.222168 2.678622 1.088683 3.432373 37 H 2.157602 4.687470 3.994299 1.088449 2.727162 38 H 3.217883 2.428081 2.676730 3.756312 3.736716 39 H 3.718468 3.897175 2.125198 3.561222 4.885826 40 H 5.153878 5.039867 3.415772 5.640475 6.466074 41 H 5.587762 5.716839 3.414000 5.323778 6.974827 42 H 4.944722 2.859080 3.758415 6.230461 5.516980 43 H 4.933376 5.329914 7.130599 5.814581 3.485183 44 H 6.436078 4.443706 4.779873 7.212158 7.011220 45 H 6.334658 6.773257 8.533464 6.910949 4.843339 46 H 4.540148 5.301716 6.187160 4.506308 3.702326 47 H 8.272175 8.666230 10.353247 8.623795 6.853525 48 H 7.012331 7.592146 8.541508 6.864694 6.119756 16 17 18 19 20 16 C 0.000000 17 C 2.366274 0.000000 18 C 6.619036 6.743652 0.000000 19 C 1.380351 2.780327 7.973319 0.000000 20 C 2.749455 1.388173 8.081400 2.420981 0.000000 21 C 3.410946 4.182106 6.837012 4.138411 4.803950 22 C 6.631853 7.218653 1.368580 7.985832 8.492445 23 C 2.357773 2.379777 8.595397 1.383271 1.382083 24 C 7.888216 7.715406 1.466497 9.231527 9.083692 25 C 4.525843 4.135300 7.347750 5.119613 4.765891 26 C 9.090149 9.062558 2.502853 10.451077 10.430072 27 C 8.092438 7.500833 2.474473 9.379731 8.865003 28 C 10.282512 10.052038 3.768516 11.633367 11.429453 29 C 9.408331 8.663582 3.750610 10.677075 10.014747 30 C 10.429846 9.878051 4.258801 11.740742 11.245806 31 C 11.772753 11.092727 5.685458 13.067598 12.448307 32 H 2.762514 3.831070 4.305352 3.980808 4.797323 33 H 4.117830 4.453438 3.631476 5.440120 5.703983 34 H 2.948166 4.200713 4.651664 4.234452 5.202656 35 H 4.557483 3.782312 4.045260 5.572653 4.940349 36 H 3.380817 2.936855 5.318459 4.155763 3.786752 37 H 4.559820 4.568876 4.300741 5.513341 5.517288 38 H 3.949194 2.842184 4.895809 4.994588 4.150750 39 H 3.343331 1.079621 6.517605 3.859906 2.142434 40 H 2.146503 3.859162 8.638094 1.078886 3.402940 41 H 3.828933 2.159408 8.837478 3.391526 1.079593 42 H 3.353567 4.695460 7.066291 4.017764 5.210549 43 H 7.544208 8.250285 2.210310 8.889874 9.512502 44 H 5.393352 4.648211 8.085635 5.858486 5.160368 45 H 9.206134 9.448430 2.733131 10.574080 10.794112 46 H 7.339143 6.553529 2.660359 8.577770 7.901982 47 H 11.206789 11.074435 4.640877 12.568404 12.452194 48 H 9.751097 8.751542 4.615183 10.961399 10.064420 21 22 23 24 25 21 C 0.000000 22 C 6.794598 0.000000 23 C 4.761421 8.801132 0.000000 24 C 7.896999 2.531792 9.738286 0.000000 25 C 2.087192 7.657341 5.202127 8.123192 0.000000 26 C 8.912085 3.017738 11.033350 1.399114 9.211209 27 C 8.142942 3.764973 9.692625 1.398731 8.033528 28 C 9.995653 4.397477 12.129861 2.417564 10.092384 29 C 9.314019 4.943837 10.918856 2.418325 9.025780 30 C 10.182063 5.202124 12.082422 2.792497 10.011535 31 C 11.437433 6.605329 13.347374 4.219174 11.124996 32 H 4.767325 4.221242 4.829639 5.677526 5.908300 33 H 3.238241 3.781111 6.088279 4.662740 3.880066 34 H 2.642304 4.406648 5.187403 5.938131 4.126743 35 H 6.316203 4.846664 5.701285 4.826434 6.494256 36 H 5.972402 5.788613 4.296452 6.344346 6.424829 37 H 6.863797 4.692701 5.909486 5.329458 7.510084 38 H 3.744391 5.590551 5.040064 5.600089 3.221368 39 H 4.667902 7.183007 3.362953 7.319131 4.212918 40 H 4.590191 8.503091 2.156423 9.959865 5.817814 41 H 5.634968 9.354037 2.137044 9.740895 5.273589 42 H 1.077114 6.822629 4.896015 8.239072 3.143603 43 H 7.510572 1.076283 9.768501 2.937854 8.441205 44 H 3.128074 8.504518 5.727134 8.733176 1.077063 45 H 8.999970 2.719127 11.276580 2.156636 9.517279 46 H 7.567243 4.027403 8.792763 2.139491 7.355956 47 H 10.826250 5.055288 13.115519 3.397025 10.980682 48 H 9.688290 5.882220 11.070223 3.398094 9.187821 26 27 28 29 30 26 C 0.000000 27 C 2.409095 0.000000 28 C 1.381126 2.782172 0.000000 29 C 2.782993 1.382010 2.421670 0.000000 30 C 2.404923 2.404244 1.399017 1.397783 0.000000 31 C 3.708784 3.708928 2.447011 2.446681 1.426677 32 H 6.798920 6.118389 8.060082 7.492802 8.367517 33 H 5.702991 5.017574 6.813021 6.248764 7.052806 34 H 6.926392 6.457361 8.164226 7.769368 8.540770 35 H 6.178767 4.575787 7.104285 5.757547 6.927790 36 H 7.654311 6.269003 8.695236 7.498587 8.630897 37 H 6.517401 5.458549 7.590739 6.699241 7.673542 38 H 6.893383 5.306160 7.759675 6.384591 7.541387 39 H 8.694883 6.926994 9.576568 7.997726 9.270366 40 H 11.122676 10.213489 12.353345 11.538126 12.548129 41 H 11.112810 9.389146 12.037403 10.459174 11.743931 42 H 9.189210 8.638952 10.351628 9.865092 10.663642 43 H 2.908088 4.307775 4.241077 5.305478 5.281290 44 H 9.823991 8.504110 10.603853 9.388734 10.407371 45 H 1.080621 3.394007 2.125333 3.863551 3.378814 46 H 3.383140 1.079584 3.861669 2.140835 3.386959 47 H 2.140117 3.862378 1.080218 3.399824 2.152151 48 H 3.863337 2.141622 3.399978 1.080356 2.150882 31 32 33 34 35 31 C 0.000000 32 H 9.764245 0.000000 33 H 8.371118 3.318625 0.000000 34 H 9.910797 2.561179 1.772614 0.000000 35 H 8.163239 3.051395 4.246438 4.686719 0.000000 36 H 9.900104 2.502384 4.719999 4.512772 1.770725 37 H 8.970855 2.478119 4.894918 4.821612 1.768287 38 H 8.714320 4.021780 2.545181 3.482324 3.454637 39 H 10.416916 4.278814 4.487998 4.651799 3.448860 40 H 13.901420 4.516184 6.118423 4.701594 6.455624 41 H 12.881947 5.766364 6.551579 6.204083 5.486731 42 H 11.964974 4.685946 3.630211 2.540512 6.708259 43 H 6.614181 5.154576 4.596365 5.166524 5.904796 44 H 11.433606 6.842565 4.767267 5.174722 7.103008 45 H 4.570259 6.834455 5.858505 6.893872 6.665199 46 H 4.584525 5.546378 4.580511 6.000787 3.685669 47 H 2.667771 8.937528 7.673792 8.976838 8.131865 48 H 2.667351 8.015420 6.768678 8.332142 5.953038 36 37 38 39 40 36 H 0.000000 37 H 1.767678 0.000000 38 H 3.935564 4.792843 0.000000 39 H 3.062280 4.609423 2.380732 0.000000 40 H 4.977118 6.181370 5.966349 4.938713 0.000000 41 H 4.436846 6.201844 4.705442 2.493247 4.286163 42 H 6.206872 6.988935 4.556940 5.337515 4.234198 43 H 6.830281 5.665701 6.565647 8.234460 9.341340 44 H 7.102169 8.264603 3.738220 4.568633 6.585424 45 H 7.989912 6.770190 7.381715 9.192352 11.158641 46 H 5.410917 4.802489 4.451609 5.925584 9.461366 47 H 9.690542 8.521873 8.767145 10.624950 13.251754 48 H 7.718433 7.075223 6.510488 7.982160 11.878130 41 42 43 44 45 41 H 0.000000 42 H 6.127797 0.000000 43 H 10.392917 7.469126 0.000000 44 H 5.467772 4.156336 9.292067 0.000000 45 H 11.550234 9.157848 2.244040 10.207152 0.000000 46 H 8.379003 8.122396 4.776641 7.799182 4.282110 47 H 13.082077 11.137408 4.688567 11.499724 2.448235 48 H 10.402836 10.324336 6.323715 9.442828 4.943875 46 47 48 46 H 0.000000 47 H 4.941885 0.000000 48 H 2.473587 4.291381 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900896 0.0620266 0.0603177 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3738176445 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3340017535 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125083.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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 634. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 1612 988. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 634. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 2228 2067. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55927188 A.U. after 3 cycles NFock= 3 Conv=0.76D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000628 -0.000003446 -0.000002093 2 9 0.000000387 -0.000003311 -0.000000900 3 9 0.000000167 0.000000030 -0.000000489 4 8 -0.000000163 0.000001328 0.000000622 5 7 -0.000000750 -0.000001658 0.000003182 6 7 0.000000248 0.000000045 -0.000001313 7 7 -0.000000521 -0.000000102 0.000003664 8 7 -0.000000743 -0.000002462 0.000005255 9 7 -0.000000367 0.000004868 0.000000341 10 6 0.000000100 -0.000000311 -0.000000112 11 6 0.000000416 -0.000000543 -0.000001802 12 6 -0.000000160 -0.000001814 0.000001328 13 6 -0.000000023 -0.000000192 -0.000000173 14 6 0.000000614 0.000000954 -0.000003148 15 6 0.000000541 -0.000000889 -0.000001709 16 6 0.000000186 -0.000001799 -0.000000336 17 6 -0.000000161 0.000001412 0.000000088 18 6 0.000000180 -0.000000750 -0.000001446 19 6 0.000000367 -0.000001685 -0.000000613 20 6 -0.000000110 0.000001506 0.000000048 21 6 -0.000000777 -0.000002722 0.000003656 22 6 0.000000545 -0.000002353 -0.000001535 23 6 -0.000000009 -0.000000026 -0.000000586 24 6 0.000000309 0.000000468 -0.000000915 25 6 -0.000001304 -0.000000529 0.000005268 26 6 0.000000307 -0.000000179 -0.000000983 27 6 0.000000019 0.000002353 -0.000000805 28 6 0.000000038 0.000000926 -0.000000719 29 6 -0.000000063 0.000003416 -0.000000127 30 6 -0.000000037 0.000002821 -0.000000474 31 6 -0.000000543 0.000003689 0.000000241 32 1 0.000000612 -0.000001811 -0.000002381 33 1 -0.000000220 -0.000001612 0.000001661 34 1 0.000000012 -0.000003171 0.000000764 35 1 0.000000402 0.000002205 -0.000002562 36 1 0.000000592 0.000001342 -0.000003176 37 1 0.000000890 0.000000748 -0.000004414 38 1 -0.000000540 0.000001437 0.000001928 39 1 -0.000000272 0.000002607 0.000000495 40 1 0.000000387 -0.000002911 -0.000001008 41 1 -0.000000240 0.000002775 0.000000248 42 1 -0.000000325 -0.000004127 0.000002992 43 1 0.000000619 -0.000003377 -0.000001663 44 1 -0.000001320 0.000000420 0.000006182 45 1 0.000000385 -0.000001586 -0.000001351 46 1 -0.000000067 0.000002824 -0.000000528 47 1 0.000000122 0.000000377 -0.000000695 48 1 -0.000000356 0.000004816 0.000000092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006182 RMS 0.000001821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000359 RMS 0.000000071 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= 2.00D-11 DEPred=-6.72D-12 R=-2.98D+00 Trust test=-2.98D+00 RLast= 9.47D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00126 0.00306 0.00344 0.00387 0.00638 Eigenvalues --- 0.00868 0.00988 0.01310 0.01502 0.01607 Eigenvalues --- 0.01813 0.01876 0.01977 0.02123 0.02134 Eigenvalues --- 0.02181 0.02187 0.02202 0.02233 0.02238 Eigenvalues --- 0.02245 0.02252 0.02256 0.02287 0.02299 Eigenvalues --- 0.02308 0.02317 0.02321 0.02335 0.02515 Eigenvalues --- 0.02547 0.02669 0.03242 0.03330 0.04063 Eigenvalues --- 0.04783 0.04960 0.05239 0.05476 0.05671 Eigenvalues --- 0.05744 0.05760 0.06049 0.06625 0.06822 Eigenvalues --- 0.07599 0.08355 0.08612 0.09401 0.12496 Eigenvalues --- 0.14582 0.15323 0.15499 0.15991 0.15997 Eigenvalues --- 0.16000 0.16004 0.16007 0.16016 0.16023 Eigenvalues --- 0.16027 0.16081 0.16112 0.16591 0.17423 Eigenvalues --- 0.18146 0.20153 0.20689 0.21856 0.22190 Eigenvalues --- 0.22417 0.22814 0.23138 0.23990 0.24125 Eigenvalues --- 0.24287 0.24739 0.24809 0.24974 0.25059 Eigenvalues --- 0.25245 0.25898 0.26757 0.27123 0.28000 Eigenvalues --- 0.28690 0.29508 0.30093 0.30839 0.32394 Eigenvalues --- 0.33315 0.33824 0.34246 0.34812 0.34972 Eigenvalues --- 0.35037 0.35059 0.35367 0.35551 0.35886 Eigenvalues --- 0.35940 0.35949 0.36000 0.36028 0.36068 Eigenvalues --- 0.36153 0.36387 0.36525 0.36555 0.37070 Eigenvalues --- 0.37583 0.41806 0.42511 0.42752 0.43109 Eigenvalues --- 0.43554 0.44859 0.45487 0.46501 0.47046 Eigenvalues --- 0.47292 0.47533 0.48047 0.48336 0.48462 Eigenvalues --- 0.48700 0.49898 0.50500 0.51439 0.52873 Eigenvalues --- 0.53526 0.53930 0.56300 0.57038 0.62000 Eigenvalues --- 0.65259 0.66775 1.28772 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-8.97648525D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.24451 0.75549 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.29424 -0.00000 -0.00000 -0.00000 -0.00000 3.29424 R2 3.23197 0.00000 -0.00000 0.00000 -0.00000 3.23197 R3 2.55482 -0.00000 -0.00000 -0.00000 -0.00000 2.55482 R4 2.53272 -0.00000 -0.00000 -0.00000 -0.00000 2.53272 R5 2.65782 -0.00000 -0.00000 -0.00000 -0.00000 2.65782 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55153 0.00000 -0.00000 0.00000 0.00000 2.55153 R8 2.73095 0.00000 -0.00000 -0.00000 -0.00000 2.73095 R9 2.53005 -0.00000 0.00000 0.00000 0.00000 2.53005 R10 2.44772 -0.00000 0.00000 0.00000 0.00000 2.44772 R11 2.59991 -0.00000 0.00000 0.00000 0.00000 2.59991 R12 2.49500 0.00000 0.00000 0.00000 0.00000 2.49500 R13 2.49655 -0.00000 -0.00000 -0.00000 -0.00000 2.49655 R14 2.55513 0.00000 0.00000 -0.00000 -0.00000 2.55513 R15 2.19128 0.00000 -0.00000 0.00000 0.00000 2.19128 R16 2.93565 0.00000 0.00000 -0.00000 -0.00000 2.93565 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88452 0.00000 0.00000 0.00000 0.00000 2.88452 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83490 0.00000 0.00000 0.00000 0.00000 2.83490 R21 2.06058 0.00000 0.00000 -0.00000 -0.00000 2.06058 R22 2.05696 0.00000 0.00000 -0.00000 0.00000 2.05696 R23 2.05125 -0.00000 -0.00000 -0.00000 -0.00000 2.05125 R24 2.62683 0.00000 0.00000 0.00000 0.00000 2.62683 R25 2.63089 0.00000 -0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 -0.00000 -0.00000 0.00000 -0.00000 2.05412 R27 2.05731 0.00000 0.00000 0.00000 0.00000 2.05731 R28 2.05687 -0.00000 -0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 -0.00000 -0.00000 -0.00000 2.60848 R30 2.62327 -0.00000 0.00000 0.00000 0.00000 2.62327 R31 2.04019 -0.00000 -0.00000 -0.00000 -0.00000 2.04019 R32 2.58624 0.00000 0.00000 0.00000 0.00000 2.58624 R33 2.77128 0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61400 0.00000 0.00000 0.00000 0.00000 2.61400 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 -0.00000 -0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 -0.00000 -0.00000 0.00000 0.00000 2.04013 R38 2.03545 -0.00000 -0.00000 0.00000 -0.00000 2.03545 R39 2.03388 0.00000 -0.00000 0.00000 -0.00000 2.03388 R40 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R41 2.64322 0.00000 0.00000 0.00000 0.00000 2.64322 R42 2.03536 -0.00000 0.00000 -0.00000 -0.00000 2.03536 R43 2.60995 -0.00000 -0.00000 -0.00000 -0.00000 2.60995 R44 2.04208 -0.00000 -0.00000 0.00000 -0.00000 2.04208 R45 2.61162 -0.00000 0.00000 -0.00000 -0.00000 2.61162 R46 2.04012 -0.00000 -0.00000 -0.00000 -0.00000 2.04012 R47 2.64376 -0.00000 0.00000 -0.00000 0.00000 2.64376 R48 2.04132 0.00000 0.00000 -0.00000 0.00000 2.04132 R49 2.64143 -0.00000 -0.00000 -0.00000 -0.00000 2.64143 R50 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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=-2.810035D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746893 -1.564130 2.599597 2 9 0 -3.557589 -0.955819 1.729733 3 9 0 -6.923196 -0.957231 -1.512983 4 8 0 -0.782841 0.323487 -1.210053 5 7 0 -2.190905 1.985914 0.815891 6 7 0 1.565311 -1.041174 0.233475 7 7 0 -1.983120 2.729348 -0.291900 8 7 0 -3.806832 3.454474 0.811460 9 7 0 8.667542 0.760206 -1.745541 10 6 0 -1.504056 -0.181386 -0.113205 11 6 0 -0.862953 -1.542766 0.272714 12 6 0 -1.381220 0.814030 1.059961 13 6 0 -2.968625 -0.393988 -0.487100 14 6 0 -0.774573 -2.470492 -0.935689 15 6 0 0.493556 -1.360723 0.886904 16 6 0 -3.929622 -0.773402 0.442841 17 6 0 -3.407216 -0.212893 -1.795948 18 6 0 2.658498 -0.932429 1.061717 19 6 0 -5.260531 -0.969398 0.133597 20 6 0 -4.733929 -0.399039 -2.159551 21 6 0 -3.286716 2.421435 1.449944 22 6 0 2.399189 -1.179553 2.382588 23 6 0 -5.637089 -0.774505 -1.183089 24 6 0 3.955958 -0.572925 0.480367 25 6 0 -2.977231 3.597040 -0.246682 26 6 0 5.120936 -0.527767 1.253870 27 6 0 4.037545 -0.266574 -0.881963 28 6 0 6.333089 -0.184568 0.687824 29 6 0 5.244992 0.077243 -1.459729 30 6 0 6.401469 0.120417 -0.675832 31 6 0 7.651559 0.473542 -1.265735 32 1 0 -1.516165 -1.984544 1.025802 33 1 0 -0.338950 1.115953 1.145654 34 1 0 -1.705547 0.376907 1.999107 35 1 0 -0.101741 -2.047465 -1.677244 36 1 0 -1.756314 -2.606967 -1.386012 37 1 0 -0.393778 -3.444129 -0.632791 38 1 0 -1.027186 1.259518 -1.300500 39 1 0 -2.679517 0.075297 -2.539576 40 1 0 -5.971722 -1.259398 0.891294 41 1 0 -5.066861 -0.257680 -3.176751 42 1 0 -3.654084 1.967711 2.355124 43 1 0 3.073912 -1.158351 3.220851 44 1 0 -3.099292 4.356416 -1.000681 45 1 0 5.085762 -0.766912 2.307110 46 1 0 3.138013 -0.301546 -1.477883 47 1 0 7.227691 -0.153340 1.292459 48 1 0 5.299083 0.312971 -2.512666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433426 0.000000 3 F 8.724214 4.673598 0.000000 4 O 4.518475 4.240069 6.279806 0.000000 5 N 4.941161 3.369974 6.039895 2.975022 0.000000 6 N 2.557699 5.337619 8.666713 3.075694 4.859180 7 N 5.852152 4.488475 6.283809 2.841099 1.350211 8 N 7.008583 4.511766 5.880298 4.799387 2.183554 9 N 9.328421 12.824823 15.686771 9.475611 11.223598 10 C 3.786562 2.865861 5.650521 1.406457 2.456048 11 C 2.829566 3.119050 6.344928 2.384935 3.809210 12 C 3.543302 2.884015 6.361675 2.398260 1.445155 13 C 4.970111 2.361542 4.124113 2.411447 2.822511 14 C 3.954061 4.140518 6.358364 2.807430 4.993354 15 C 1.743236 4.157653 7.805797 2.977076 4.290845 16 C 5.210244 1.351953 3.580576 3.719872 3.282701 17 C 6.197038 3.606242 3.605027 2.741956 3.624344 18 C 2.533447 6.251922 9.921621 4.310577 5.665145 19 C 6.521044 2.334063 2.340048 4.850428 4.315322 20 C 7.351622 4.101257 2.350004 4.127310 4.583474 21 C 5.785882 3.399632 5.780857 4.212643 1.338844 22 C 1.710285 5.996622 10.106026 5.029067 5.791691 23 C 7.462403 3.583536 1.340257 4.976950 4.846856 24 C 3.971362 7.626330 11.066938 5.110508 6.666645 25 C 6.971949 4.997154 6.157559 4.057040 2.084010 26 C 4.692257 8.702095 12.365316 6.453692 7.744252 27 C 4.963194 8.061145 11.000592 4.867436 6.837397 28 C 6.063304 9.975265 13.459928 7.382176 8.796924 29 C 6.277350 9.419411 12.212198 6.038025 8.007124 30 C 6.748360 10.301837 13.394359 7.207007 8.918195 31 C 8.171126 11.690204 14.646901 8.435918 10.173226 32 H 2.788372 2.391904 6.061087 3.296030 4.032849 33 H 3.236641 3.872082 7.397211 2.524756 2.072514 34 H 3.184757 2.297559 6.429506 3.339602 2.055353 35 H 4.386931 4.974140 6.909981 2.510693 5.181551 36 H 4.820647 3.959640 5.425350 3.092922 5.111927 37 H 3.909458 4.667216 7.042208 3.831388 5.900315 38 H 5.131384 4.526915 6.302543 0.971617 2.522103 39 H 6.390548 4.478974 4.486515 2.329508 3.892089 40 H 6.939089 2.573554 2.603296 5.817702 4.983203 41 H 8.298961 5.180626 2.589107 4.749577 5.407960 42 H 5.648209 2.991229 5.848472 4.863948 2.123785 43 H 2.442464 6.800092 11.063083 6.058325 6.586997 44 H 7.925150 5.990412 6.566547 4.655566 3.121599 45 H 4.421186 8.664673 12.603348 6.928196 7.921595 46 H 4.892588 7.453050 10.082613 3.979384 6.236284 47 H 6.760154 10.823929 14.448680 8.405864 9.670236 48 H 7.097970 9.901940 12.328702 6.219865 8.365283 6 7 8 9 10 6 N 0.000000 7 N 5.204251 0.000000 8 N 7.028858 2.251474 0.000000 9 N 7.589674 10.928275 13.015657 0.000000 10 C 3.206312 2.955301 4.401961 10.344686 0.000000 11 C 2.479839 4.452474 5.824867 10.010363 1.553481 12 C 3.578674 2.420384 3.594063 10.433185 1.543458 13 C 4.636233 3.280937 4.147229 11.760791 1.526420 14 C 2.980764 5.377117 6.881305 10.012332 2.539416 15 C 1.295276 4.924651 6.456404 8.845459 2.526165 16 C 5.505436 4.074060 4.245691 12.877480 2.557936 17 C 5.434210 3.598192 4.517505 12.114010 2.540598 18 C 1.375815 6.065106 7.817163 6.845021 4.389916 19 C 6.826951 4.960160 4.705676 14.160293 3.846164 20 C 6.768999 4.565290 4.953381 13.457885 3.829750 21 C 6.083718 2.197316 1.321118 12.484995 3.520794 22 C 2.309369 6.452677 7.902996 7.752184 4.739266 23 C 7.345226 5.140300 5.021188 14.397714 4.310267 24 C 2.448551 6.839156 8.751598 5.378747 5.506123 25 C 6.509859 1.320299 1.352119 12.078697 4.057654 26 C 3.734603 7.966544 9.785653 4.820140 6.773433 27 C 2.820664 6.750714 8.845797 4.820468 5.595318 28 C 4.865379 8.866234 10.773853 3.501932 7.877976 29 C 4.202124 7.787367 9.924691 3.501710 6.886920 30 C 5.056140 8.789497 10.841465 2.586251 7.931265 31 C 6.448597 9.943040 12.020624 1.159574 9.251083 32 H 3.318618 4.916824 5.905591 10.905131 2.132806 33 H 3.018522 2.715309 4.196019 9.465857 2.150647 34 H 3.978307 3.295412 3.911179 11.034957 2.194117 35 H 2.728101 5.317585 7.084679 9.208040 2.809797 36 H 4.013432 5.452043 6.765691 10.960104 2.750839 37 H 3.219106 6.383889 7.831061 10.050979 3.485424 38 H 3.790423 2.022742 4.123668 9.717774 1.926987 39 H 5.191809 3.546970 4.890717 11.395408 2.708296 40 H 7.568832 5.763591 5.187843 15.011320 4.704377 41 H 7.498614 5.172442 5.592279 13.846237 4.699438 42 H 6.387243 3.221637 2.148650 13.042085 3.915850 43 H 3.348734 7.281978 8.627164 7.722345 5.747015 44 H 7.239865 2.096559 2.144286 12.326635 4.891221 45 H 4.094967 8.303480 9.956671 5.620073 7.044605 46 H 2.439096 6.067856 8.220684 5.636901 4.839999 47 H 5.828571 9.780548 11.619310 3.483845 8.844212 48 H 4.828670 7.987563 10.190021 3.483535 7.230803 11 12 13 14 15 11 C 0.000000 12 C 2.538276 0.000000 13 C 2.516121 2.524393 0.000000 14 C 1.526016 3.890852 3.054008 0.000000 15 C 1.500162 2.876505 3.848267 2.482254 0.000000 16 C 3.166279 3.065148 1.390058 3.838593 4.484043 17 C 3.538531 3.649034 1.392207 3.573180 4.871472 18 C 3.660008 4.401073 5.861166 4.259254 2.213813 19 C 4.436981 4.368962 2.443194 4.849792 5.816367 20 C 4.712588 4.803900 2.431752 4.633062 6.126363 21 C 4.793265 2.523243 3.432190 5.994419 5.377006 22 C 3.901931 4.473836 6.137235 4.769722 2.429266 23 C 5.049947 5.066275 2.783863 5.155739 6.497179 24 C 4.919920 5.544821 6.994130 5.289980 3.574091 25 C 5.581895 3.464060 3.998271 6.491639 6.157174 26 C 6.148156 6.641991 8.275861 6.582201 4.716050 27 C 5.193922 5.856772 7.018444 5.293072 4.109247 28 C 7.334852 7.787570 9.377963 7.640687 5.960128 29 C 6.552311 7.127298 8.284417 6.557494 5.490954 30 C 7.512506 8.004019 9.386101 7.633866 6.288033 31 C 8.884213 9.333589 10.683968 8.931739 7.696453 32 H 1.090410 2.802034 2.632181 2.152568 2.108892 33 H 2.846996 1.088497 3.443979 4.169453 2.625631 34 H 2.715795 1.085477 2.893246 4.193736 3.015362 35 H 2.153254 4.161432 3.517023 1.086995 2.720450 36 H 2.163790 4.222168 2.678622 1.088683 3.432373 37 H 2.157602 4.687470 3.994299 1.088448 2.727163 38 H 3.217883 2.428081 2.676730 3.756312 3.736717 39 H 3.718469 3.897175 2.125198 3.561223 4.885827 40 H 5.153877 5.039867 3.415772 5.640476 6.466073 41 H 5.587763 5.716839 3.414000 5.323780 6.974829 42 H 4.944723 2.859080 3.758419 6.230464 5.516979 43 H 4.933375 5.329909 7.130596 5.814583 3.485183 44 H 6.436078 4.443706 4.779872 7.212158 7.011220 45 H 6.334661 6.773227 8.533453 6.910966 4.843341 46 H 4.540149 5.301757 6.187182 4.506288 3.702327 47 H 8.272177 8.666210 10.353241 8.623808 6.853526 48 H 7.012332 7.592178 8.541528 6.864679 6.119756 16 17 18 19 20 16 C 0.000000 17 C 2.366274 0.000000 18 C 6.619035 6.743654 0.000000 19 C 1.380350 2.780327 7.973318 0.000000 20 C 2.749455 1.388173 8.081402 2.420981 0.000000 21 C 3.410948 4.182107 6.837010 4.138413 4.803952 22 C 6.631849 7.218653 1.368581 7.985828 8.492444 23 C 2.357773 2.379777 8.595398 1.383271 1.382083 24 C 7.888217 7.715411 1.466497 9.231528 9.083696 25 C 4.525842 4.135299 7.347750 5.119612 4.765889 26 C 9.090143 9.062556 2.502853 10.451073 10.430071 27 C 8.092448 7.500848 2.474474 9.379741 8.865017 28 C 10.282508 10.052039 3.768516 11.633365 11.429455 29 C 9.408342 8.663598 3.750610 10.677086 10.014762 30 C 10.429850 9.878060 4.258802 11.740746 11.245815 31 C 11.772758 11.092737 5.685458 13.067604 12.448317 32 H 2.762513 3.831069 4.305352 3.980807 4.797322 33 H 4.117830 4.453438 3.631475 5.440120 5.703983 34 H 2.948166 4.200712 4.651661 4.234451 5.202656 35 H 4.557485 3.782316 4.045261 5.572656 4.940353 36 H 3.380818 2.936855 5.318460 4.155765 3.786753 37 H 4.559820 4.568876 4.300743 5.513341 5.517289 38 H 3.949194 2.842183 4.895811 4.994588 4.150749 39 H 3.343331 1.079621 6.517609 3.859906 2.142434 40 H 2.146503 3.859162 8.638093 1.078886 3.402940 41 H 3.828933 2.159408 8.837481 3.391526 1.079593 42 H 3.353572 4.695463 7.066287 4.017768 5.210553 43 H 7.544204 8.250284 2.210310 8.889870 9.512500 44 H 5.393351 4.648209 8.085636 5.858484 5.160365 45 H 9.206122 9.448423 2.733132 10.574069 10.794106 46 H 7.339161 6.553552 2.660360 8.577788 7.902002 47 H 11.206782 11.074433 4.640878 12.568397 12.452192 48 H 9.751114 8.751564 4.615184 10.961416 10.064441 21 22 23 24 25 21 C 0.000000 22 C 6.794591 0.000000 23 C 4.761423 8.801130 0.000000 24 C 7.897000 2.531792 9.738289 0.000000 25 C 2.087192 7.657336 5.202125 8.123196 0.000000 26 C 8.912063 3.017737 11.033348 1.399114 9.211189 27 C 8.142972 3.764974 9.692637 1.398731 8.033565 28 C 9.995636 4.397476 12.129861 2.417564 10.092369 29 C 9.314047 4.943838 10.918869 2.418326 9.025818 30 C 10.182070 5.202124 12.082429 2.792498 10.011548 31 C 11.437441 6.605329 13.347382 4.219174 11.125011 32 H 4.767326 4.221242 4.829638 5.677526 5.908299 33 H 3.238241 3.781106 6.088279 4.662741 3.880067 34 H 2.642304 4.406641 5.187402 5.938131 4.126742 35 H 6.316205 4.846665 5.701289 4.826435 6.494258 36 H 5.972404 5.788615 4.296454 6.344347 6.424827 37 H 6.863798 4.692705 5.909487 5.329460 7.510084 38 H 3.744392 5.590551 5.040063 5.600095 3.221369 39 H 4.667904 7.183008 3.362953 7.319137 4.212916 40 H 4.590193 8.503087 2.156423 9.959866 5.817813 41 H 5.634970 9.354037 2.137044 9.740901 5.273587 42 H 1.077114 6.822620 4.896019 8.239071 3.143602 43 H 7.510564 1.076283 9.768499 2.937854 8.441200 44 H 3.128074 8.504514 5.727131 8.733182 1.077063 45 H 8.999927 2.719125 11.276572 2.156636 9.517236 46 H 7.567294 4.027406 8.792782 2.139492 7.356020 47 H 10.826219 5.055287 13.115516 3.397025 10.980653 48 H 9.688336 5.882221 11.070241 3.398094 9.187881 26 27 28 29 30 26 C 0.000000 27 C 2.409095 0.000000 28 C 1.381126 2.782172 0.000000 29 C 2.782993 1.382010 2.421670 0.000000 30 C 2.404923 2.404244 1.399017 1.397783 0.000000 31 C 3.708784 3.708928 2.447011 2.446681 1.426677 32 H 6.798921 6.118389 8.060083 7.492802 8.367518 33 H 5.702972 5.017601 6.813008 6.248787 7.052812 34 H 6.926376 6.457379 8.164214 7.769385 8.540773 35 H 6.178776 4.575777 7.104293 5.757539 6.927791 36 H 7.654320 6.268995 8.695243 7.498580 8.630898 37 H 6.517418 5.458532 7.590752 6.699226 7.673541 38 H 6.893374 5.306188 7.759670 6.384618 7.541398 39 H 8.694883 6.927010 9.576571 7.997744 9.270377 40 H 11.122671 10.213499 12.353341 11.538136 12.548132 41 H 11.112811 9.389161 12.037407 10.459190 11.743941 42 H 9.189187 8.638977 10.351610 9.865116 10.663645 43 H 2.908085 4.307776 4.241075 5.305479 5.281290 44 H 9.823971 8.504150 10.603839 9.388776 10.407386 45 H 1.080621 3.394007 2.125333 3.863551 3.378814 46 H 3.383140 1.079584 3.861669 2.140834 3.386958 47 H 2.140117 3.862378 1.080218 3.399824 2.152151 48 H 3.863337 2.141622 3.399978 1.080356 2.150882 31 32 33 34 35 31 C 0.000000 32 H 9.764246 0.000000 33 H 8.371124 3.318626 0.000000 34 H 9.910800 2.561179 1.772614 0.000000 35 H 8.163239 3.051395 4.246438 4.686719 0.000000 36 H 9.900104 2.502384 4.719998 4.512772 1.770725 37 H 8.970854 2.478119 4.894918 4.821612 1.768287 38 H 8.714332 4.021780 2.545181 3.482324 3.454637 39 H 10.416928 4.278814 4.487999 4.651798 3.448864 40 H 13.901425 4.516183 6.118423 4.701594 6.455626 41 H 12.881959 5.766363 6.551579 6.204082 5.486735 42 H 11.964979 4.685948 3.630210 2.540512 6.708261 43 H 6.614180 5.154575 4.596360 5.166518 5.904798 44 H 11.433624 6.842565 4.767268 5.174722 7.103009 45 H 4.570258 6.834458 5.858469 6.893843 6.665214 46 H 4.584524 5.546377 4.580559 6.000819 3.685646 47 H 2.667771 8.937530 7.673768 8.976818 8.131877 48 H 2.667351 8.015419 6.768715 8.332168 5.953024 36 37 38 39 40 36 H 0.000000 37 H 1.767678 0.000000 38 H 3.935561 4.792842 0.000000 39 H 3.062279 4.609424 2.380731 0.000000 40 H 4.977121 6.181370 5.966349 4.938713 0.000000 41 H 4.436848 6.201846 4.705441 2.493247 4.286163 42 H 6.206876 6.988937 4.556941 5.337517 4.234203 43 H 6.830282 5.665705 6.565646 8.234461 9.341335 44 H 7.102167 8.264603 3.738221 4.568631 6.585422 45 H 7.989928 6.770219 7.381694 9.192346 11.158630 46 H 5.410900 4.802454 4.451659 5.925610 9.461382 47 H 9.690554 8.521894 8.767132 10.624948 13.251747 48 H 7.718420 7.075197 6.510529 7.982185 11.878145 41 42 43 44 45 41 H 0.000000 42 H 6.127801 0.000000 43 H 10.392916 7.469115 0.000000 44 H 5.467768 4.156336 9.292063 0.000000 45 H 11.550229 9.157804 2.244034 10.207109 0.000000 46 H 8.379023 8.122441 4.776644 7.799250 4.282110 47 H 13.082077 11.137376 4.688563 11.499694 2.448234 48 H 10.402858 10.324376 6.323717 9.442894 4.943874 46 47 48 46 H 0.000000 47 H 4.941885 0.000000 48 H 2.473587 4.291381 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900900 0.0620265 0.0603177 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3735491681 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3337332808 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125083.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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 729. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2487 963. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 729. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 1612 988. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55927188 A.U. after 4 cycles NFock= 4 Conv=0.31D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000681 -0.000003247 -0.000002040 2 9 0.000000404 -0.000003331 -0.000000805 3 9 0.000000105 0.000000023 -0.000000529 4 8 -0.000000237 0.000001388 0.000000636 5 7 -0.000000448 -0.000001680 0.000002839 6 7 0.000000318 0.000000147 -0.000001446 7 7 -0.000000897 -0.000000223 0.000004057 8 7 -0.000001013 -0.000002078 0.000005032 9 7 -0.000000379 0.000004810 0.000000360 10 6 -0.000000011 -0.000000282 0.000000042 11 6 0.000000432 -0.000000598 -0.000001859 12 6 -0.000000199 -0.000001767 0.000001342 13 6 0.000000035 -0.000000221 -0.000000131 14 6 0.000000594 0.000001008 -0.000003093 15 6 0.000000376 -0.000001072 -0.000001671 16 6 0.000000230 -0.000001712 -0.000000615 17 6 -0.000000104 0.000001406 0.000000192 18 6 0.000000376 -0.000000668 -0.000001262 19 6 0.000000274 -0.000001690 -0.000000685 20 6 -0.000000115 0.000001510 0.000000018 21 6 -0.000000533 -0.000002966 0.000003679 22 6 0.000000510 -0.000002490 -0.000001675 23 6 0.000000097 -0.000000048 -0.000000381 24 6 0.000000152 0.000000482 -0.000000982 25 6 -0.000001013 -0.000000585 0.000005166 26 6 0.000000262 -0.000000212 -0.000001025 27 6 -0.000000036 0.000002335 -0.000000599 28 6 0.000000096 0.000000893 -0.000000717 29 6 -0.000000153 0.000003454 -0.000000223 30 6 -0.000000077 0.000002736 -0.000000272 31 6 -0.000000353 0.000003849 0.000000115 32 1 0.000000640 -0.000001807 -0.000002379 33 1 -0.000000256 -0.000001636 0.000001651 34 1 0.000000049 -0.000003160 0.000000783 35 1 0.000000412 0.000002199 -0.000002589 36 1 0.000000601 0.000001337 -0.000003181 37 1 0.000000905 0.000000720 -0.000004419 38 1 -0.000000498 0.000001429 0.000001896 39 1 -0.000000280 0.000002605 0.000000467 40 1 0.000000412 -0.000002903 -0.000001016 41 1 -0.000000238 0.000002771 0.000000234 42 1 -0.000000405 -0.000004199 0.000003115 43 1 0.000000581 -0.000003413 -0.000001700 44 1 -0.000001374 0.000000448 0.000006207 45 1 0.000000395 -0.000001637 -0.000001343 46 1 -0.000000081 0.000002873 -0.000000551 47 1 0.000000118 0.000000328 -0.000000720 48 1 -0.000000352 0.000004870 0.000000078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006207 RMS 0.000001821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000115 RMS 0.000000022 Search for a local minimum. Step number 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= -9.09D-12 DEPred=-2.81D-11 R= 3.24D-01 Trust test= 3.24D-01 RLast= 7.15D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00126 0.00306 0.00344 0.00387 0.00638 Eigenvalues --- 0.00868 0.00988 0.01310 0.01502 0.01607 Eigenvalues --- 0.01813 0.01876 0.01977 0.02123 0.02134 Eigenvalues --- 0.02181 0.02187 0.02202 0.02233 0.02238 Eigenvalues --- 0.02245 0.02252 0.02256 0.02287 0.02299 Eigenvalues --- 0.02308 0.02317 0.02321 0.02335 0.02515 Eigenvalues --- 0.02547 0.02669 0.03242 0.03330 0.04063 Eigenvalues --- 0.04783 0.04960 0.05239 0.05476 0.05671 Eigenvalues --- 0.05744 0.05760 0.06049 0.06625 0.06822 Eigenvalues --- 0.07599 0.08355 0.08612 0.09401 0.12496 Eigenvalues --- 0.14582 0.15323 0.15499 0.15991 0.15997 Eigenvalues --- 0.16000 0.16004 0.16007 0.16016 0.16023 Eigenvalues --- 0.16027 0.16081 0.16112 0.16591 0.17423 Eigenvalues --- 0.18146 0.20153 0.20689 0.21856 0.22190 Eigenvalues --- 0.22417 0.22814 0.23138 0.23990 0.24125 Eigenvalues --- 0.24287 0.24739 0.24809 0.24974 0.25059 Eigenvalues --- 0.25245 0.25898 0.26757 0.27123 0.28000 Eigenvalues --- 0.28690 0.29508 0.30093 0.30839 0.32394 Eigenvalues --- 0.33315 0.33824 0.34246 0.34812 0.34972 Eigenvalues --- 0.35037 0.35059 0.35367 0.35551 0.35886 Eigenvalues --- 0.35940 0.35949 0.36000 0.36028 0.36068 Eigenvalues --- 0.36153 0.36387 0.36525 0.36555 0.37070 Eigenvalues --- 0.37583 0.41806 0.42511 0.42752 0.43109 Eigenvalues --- 0.43554 0.44859 0.45487 0.46501 0.47046 Eigenvalues --- 0.47292 0.47533 0.48047 0.48336 0.48462 Eigenvalues --- 0.48700 0.49898 0.50500 0.51439 0.52873 Eigenvalues --- 0.53526 0.53930 0.56300 0.57038 0.62000 Eigenvalues --- 0.65259 0.66775 1.28772 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-9.25549274D-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: 0.74095 0.25905 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000591 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29424 -0.00000 0.00000 -0.00000 -0.00000 3.29424 R2 3.23197 -0.00000 0.00000 0.00000 0.00000 3.23197 R3 2.55482 0.00000 0.00000 -0.00000 0.00000 2.55482 R4 2.53272 0.00000 0.00000 -0.00000 0.00000 2.53272 R5 2.65782 0.00000 0.00000 -0.00000 0.00000 2.65782 R6 1.83609 -0.00000 -0.00000 0.00000 0.00000 1.83609 R7 2.55153 -0.00000 -0.00000 -0.00000 -0.00000 2.55153 R8 2.73095 -0.00000 0.00000 -0.00000 -0.00000 2.73095 R9 2.53005 0.00000 -0.00000 -0.00000 -0.00000 2.53005 R10 2.44772 0.00000 -0.00000 0.00000 0.00000 2.44772 R11 2.59991 0.00000 -0.00000 0.00000 -0.00000 2.59991 R12 2.49500 -0.00000 -0.00000 0.00000 -0.00000 2.49500 R13 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-0.00000 -0.00000 3.13969 D98 -0.00092 -0.00000 0.00000 -0.00000 -0.00000 -0.00092 D99 -0.00202 -0.00000 -0.00000 -0.00000 -0.00000 -0.00202 D100 3.14057 -0.00000 -0.00000 -0.00000 -0.00000 3.14057 D101 -3.13963 -0.00000 0.00000 0.00000 0.00000 -3.13963 D102 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D103 0.00227 -0.00000 0.00000 0.00000 0.00000 0.00227 D104 -3.13401 0.00000 0.00000 0.00000 0.00000 -3.13401 D105 3.14046 -0.00000 -0.00000 -0.00000 -0.00000 3.14046 D106 0.00048 0.00000 -0.00000 -0.00000 -0.00000 0.00048 D107 -0.00142 -0.00000 -0.00000 -0.00000 -0.00000 -0.00142 D108 -3.14141 0.00000 -0.00000 0.00000 -0.00000 -3.14141 D109 -0.00169 0.00000 -0.00000 -0.00000 -0.00000 -0.00169 D110 -3.14041 0.00000 0.00000 -0.00000 0.00000 -3.14041 D111 3.13466 -0.00000 -0.00000 -0.00000 -0.00000 3.13466 D112 -0.00406 -0.00000 -0.00000 -0.00000 -0.00000 -0.00406 D113 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D114 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14099 D115 3.13998 -0.00000 0.00000 -0.00000 -0.00000 3.13998 D116 -0.00103 -0.00000 0.00000 -0.00000 0.00000 -0.00103 D117 0.00024 -0.00000 -0.00000 -0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 0.00000 -0.00000 0.00000 -3.13993 D119 3.13897 -0.00000 -0.00000 -0.00000 -0.00000 3.13897 D120 -0.00120 -0.00000 -0.00000 -0.00000 -0.00000 -0.00120 D121 0.00059 -0.00000 0.00000 0.00000 0.00000 0.00059 D122 3.14076 -0.00000 -0.00000 0.00000 0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 -0.00000 0.00000 -3.14159 D124 -0.00142 -0.00000 -0.00000 0.00000 -0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000040 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-2.634675D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746894 -1.564130 2.599599 2 9 0 -3.557589 -0.955816 1.729734 3 9 0 -6.923195 -0.957232 -1.512983 4 8 0 -0.782841 0.323485 -1.210053 5 7 0 -2.190904 1.985915 0.815889 6 7 0 1.565311 -1.041174 0.233477 7 7 0 -1.983119 2.729347 -0.291904 8 7 0 -3.806830 3.454476 0.811456 9 7 0 8.667539 0.760210 -1.745541 10 6 0 -1.504056 -0.181387 -0.113205 11 6 0 -0.862953 -1.542767 0.272716 12 6 0 -1.381219 0.814031 1.059961 13 6 0 -2.968624 -0.393988 -0.487100 14 6 0 -0.774573 -2.470494 -0.935686 15 6 0 0.493556 -1.360723 0.886906 16 6 0 -3.929622 -0.773401 0.442841 17 6 0 -3.407216 -0.212895 -1.795948 18 6 0 2.658498 -0.932430 1.061718 19 6 0 -5.260531 -0.969397 0.133597 20 6 0 -4.733928 -0.399042 -2.159552 21 6 0 -3.286715 2.421437 1.449942 22 6 0 2.399190 -1.179554 2.382589 23 6 0 -5.637089 -0.774506 -1.183089 24 6 0 3.955958 -0.572925 0.480367 25 6 0 -2.977229 3.597039 -0.246686 26 6 0 5.120938 -0.527778 1.253868 27 6 0 4.037542 -0.266563 -0.881960 28 6 0 6.333091 -0.184577 0.687821 29 6 0 5.244988 0.077256 -1.459726 30 6 0 6.401468 0.120420 -0.675832 31 6 0 7.651556 0.473545 -1.265735 32 1 0 -1.516166 -1.984543 1.025804 33 1 0 -0.338950 1.115953 1.145653 34 1 0 -1.705547 0.376909 1.999106 35 1 0 -0.101741 -2.047468 -1.677242 36 1 0 -1.756314 -2.606969 -1.386009 37 1 0 -0.393779 -3.444131 -0.632786 38 1 0 -1.027185 1.259515 -1.300502 39 1 0 -2.679516 0.075293 -2.539576 40 1 0 -5.971722 -1.259395 0.891294 41 1 0 -5.066860 -0.257684 -3.176751 42 1 0 -3.654083 1.967714 2.355122 43 1 0 3.073912 -1.158351 3.220852 44 1 0 -3.099290 4.356415 -1.000686 45 1 0 5.085766 -0.766932 2.307106 46 1 0 3.138008 -0.301527 -1.477878 47 1 0 7.227694 -0.153357 1.292454 48 1 0 5.299077 0.312992 -2.512661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433428 0.000000 3 F 8.724215 4.673598 0.000000 4 O 4.518476 4.240069 6.279806 0.000000 5 N 4.941163 3.369973 6.039895 2.975022 0.000000 6 N 2.557699 5.337619 8.666713 3.075693 4.859179 7 N 5.852154 4.488474 6.283809 2.841098 1.350211 8 N 7.008585 4.511766 5.880299 4.799387 2.183554 9 N 9.328420 12.824821 15.686768 9.475608 11.223594 10 C 3.786563 2.865861 5.650521 1.406457 2.456048 11 C 2.829566 3.119050 6.344928 2.384935 3.809210 12 C 3.543303 2.884014 6.361675 2.398260 1.445155 13 C 4.970112 2.361542 4.124113 2.411447 2.822511 14 C 3.954060 4.140518 6.358364 2.807430 4.993354 15 C 1.743236 4.157654 7.805797 2.977076 4.290845 16 C 5.210245 1.351953 3.580576 3.719872 3.282701 17 C 6.197039 3.606242 3.605027 2.741956 3.624344 18 C 2.533447 6.251922 9.921620 4.310577 5.665145 19 C 6.521045 2.334063 2.340048 4.850428 4.315322 20 C 7.351622 4.101257 2.350004 4.127310 4.583474 21 C 5.785884 3.399631 5.780857 4.212643 1.338844 22 C 1.710285 5.996623 10.106027 5.029067 5.791692 23 C 7.462403 3.583536 1.340257 4.976950 4.846857 24 C 3.971362 7.626330 11.066938 5.110507 6.666644 25 C 6.971951 4.997154 6.157560 4.057040 2.084010 26 C 4.692258 8.702097 12.365316 6.453693 7.744256 27 C 4.963194 8.061143 11.000590 4.867431 6.837388 28 C 6.063304 9.975266 13.459928 7.382177 8.796927 29 C 6.277350 9.419409 12.212194 6.038020 8.007115 30 C 6.748360 10.301836 13.394357 7.207004 8.918192 31 C 8.171126 11.690203 14.646899 8.435916 10.173222 32 H 2.788372 2.391904 6.061087 3.296030 4.032849 33 H 3.236643 3.872082 7.397211 2.524756 2.072514 34 H 3.184759 2.297559 6.429507 3.339602 2.055353 35 H 4.386931 4.974140 6.909981 2.510693 5.181551 36 H 4.820646 3.959640 5.425350 3.092923 5.111927 37 H 3.909457 4.667216 7.042208 3.831388 5.900315 38 H 5.131385 4.526915 6.302543 0.971617 2.522103 39 H 6.390548 4.478974 4.486515 2.329508 3.892089 40 H 6.939090 2.573554 2.603296 5.817702 4.983202 41 H 8.298961 5.180626 2.589107 4.749577 5.407960 42 H 5.648211 2.991229 5.848473 4.863948 2.123785 43 H 2.442464 6.800093 11.063083 6.058325 6.586998 44 H 7.925152 5.990411 6.566547 4.655566 3.121599 45 H 4.421186 8.664676 12.603350 6.928200 7.921604 46 H 4.892587 7.453045 10.082608 3.979375 6.236269 47 H 6.760154 10.823931 14.448680 8.405866 9.670242 48 H 7.097969 9.901936 12.328697 6.219857 8.365270 6 7 8 9 10 6 N 0.000000 7 N 5.204249 0.000000 8 N 7.028857 2.251474 0.000000 9 N 7.589674 10.928270 13.015651 0.000000 10 C 3.206312 2.955301 4.401961 10.344683 0.000000 11 C 2.479839 4.452474 5.824867 10.010363 1.553481 12 C 3.578673 2.420384 3.594063 10.433182 1.543458 13 C 4.636232 3.280937 4.147230 11.760789 1.526420 14 C 2.980764 5.377117 6.881305 10.012332 2.539416 15 C 1.295276 4.924651 6.456404 8.845459 2.526165 16 C 5.505436 4.074060 4.245691 12.877478 2.557936 17 C 5.434209 3.598193 4.517506 12.114007 2.540597 18 C 1.375815 6.065106 7.817163 6.845021 4.389916 19 C 6.826950 4.960160 4.705677 14.160291 3.846164 20 C 6.768998 4.565290 4.953382 13.457882 3.829750 21 C 6.083717 2.197316 1.321118 12.484990 3.520794 22 C 2.309369 6.452678 7.902997 7.752184 4.739267 23 C 7.345225 5.140301 5.021189 14.397711 4.310267 24 C 2.448551 6.839155 8.751597 5.378747 5.506122 25 C 6.509858 1.320299 1.352119 12.078692 4.057654 26 C 3.734603 7.966549 9.785658 4.820140 6.773435 27 C 2.820664 6.750704 8.845787 4.820468 5.595314 28 C 4.865379 8.866237 10.773856 3.501932 7.877977 29 C 4.202124 7.787357 9.924681 3.501710 6.886916 30 C 5.056140 8.789493 10.841462 2.586251 7.931263 31 C 6.448597 9.943036 12.020619 1.159574 9.251081 32 H 3.318618 4.916824 5.905592 10.905131 2.132806 33 H 3.018521 2.715309 4.196018 9.465854 2.150647 34 H 3.978306 3.295412 3.911179 11.034955 2.194117 35 H 2.728101 5.317585 7.084679 9.208040 2.809797 36 H 4.013432 5.452043 6.765691 10.960104 2.750839 37 H 3.219107 6.383889 7.831062 10.050980 3.485424 38 H 3.790422 2.022742 4.123668 9.717770 1.926987 39 H 5.191809 3.546971 4.890718 11.395405 2.708296 40 H 7.568831 5.763591 5.187843 15.011318 4.704377 41 H 7.498613 5.172443 5.592281 13.846234 4.699438 42 H 6.387242 3.221637 2.148650 13.042081 3.915850 43 H 3.348734 7.281979 8.627165 7.722345 5.747016 44 H 7.239864 2.096559 2.144286 12.326628 4.891221 45 H 4.094966 8.303490 9.956682 5.620073 7.044609 46 H 2.439096 6.067839 8.220668 5.636901 4.839992 47 H 5.828571 9.780555 11.619317 3.483845 8.844214 48 H 4.828670 7.987548 10.190006 3.483535 7.230797 11 12 13 14 15 11 C 0.000000 12 C 2.538276 0.000000 13 C 2.516121 2.524394 0.000000 14 C 1.526016 3.890852 3.054008 0.000000 15 C 1.500162 2.876505 3.848267 2.482254 0.000000 16 C 3.166279 3.065148 1.390058 3.838593 4.484043 17 C 3.538531 3.649035 1.392207 3.573180 4.871471 18 C 3.660008 4.401073 5.861166 4.259254 2.213813 19 C 4.436981 4.368962 2.443194 4.849792 5.816367 20 C 4.712587 4.803901 2.431752 4.633061 6.126363 21 C 4.793265 2.523243 3.432191 5.994420 5.377006 22 C 3.901931 4.473837 6.137235 4.769722 2.429266 23 C 5.049947 5.066275 2.783863 5.155739 6.497179 24 C 4.919920 5.544820 6.994129 5.289980 3.574091 25 C 5.581895 3.464060 3.998272 6.491639 6.157174 26 C 6.148156 6.641995 8.275862 6.582199 4.716050 27 C 5.193922 5.856766 7.018441 5.293075 4.109246 28 C 7.334851 7.787572 9.377963 7.640686 5.960128 29 C 6.552311 7.127291 8.284413 6.557497 5.490954 30 C 7.512506 8.004017 9.386099 7.633866 6.288032 31 C 8.884212 9.333586 10.683966 8.931739 7.696452 32 H 1.090410 2.802034 2.632181 2.152568 2.108892 33 H 2.846996 1.088497 3.443979 4.169453 2.625631 34 H 2.715795 1.085477 2.893246 4.193736 3.015362 35 H 2.153254 4.161432 3.517023 1.086995 2.720450 36 H 2.163790 4.222168 2.678622 1.088683 3.432373 37 H 2.157602 4.687470 3.994299 1.088448 2.727163 38 H 3.217883 2.428081 2.676730 3.756312 3.736717 39 H 3.718468 3.897175 2.125198 3.561223 4.885827 40 H 5.153878 5.039867 3.415772 5.640477 6.466073 41 H 5.587763 5.716839 3.414000 5.323780 6.974828 42 H 4.944723 2.859080 3.758419 6.230464 5.516979 43 H 4.933375 5.329910 7.130597 5.814582 3.485183 44 H 6.436078 4.443705 4.779872 7.212158 7.011220 45 H 6.334660 6.773235 8.533456 6.910961 4.843340 46 H 4.540148 5.301746 6.187176 4.506293 3.702327 47 H 8.272176 8.666215 10.353242 8.623805 6.853526 48 H 7.012331 7.592169 8.541523 6.864683 6.119756 16 17 18 19 20 16 C 0.000000 17 C 2.366274 0.000000 18 C 6.619035 6.743654 0.000000 19 C 1.380350 2.780327 7.973318 0.000000 20 C 2.749455 1.388173 8.081401 2.420981 0.000000 21 C 3.410948 4.182108 6.837009 4.138414 4.803953 22 C 6.631850 7.218653 1.368581 7.985829 8.492445 23 C 2.357773 2.379777 8.595398 1.383271 1.382083 24 C 7.888216 7.715410 1.466497 9.231528 9.083695 25 C 4.525842 4.135300 7.347750 5.119612 4.765890 26 C 9.090144 9.062557 2.502853 10.451074 10.430072 27 C 8.092445 7.500844 2.474474 9.379738 8.865014 28 C 10.282509 10.052039 3.768516 11.633365 11.429455 29 C 9.408339 8.663594 3.750610 10.677083 10.014758 30 C 10.429849 9.878058 4.258801 11.740745 11.245813 31 C 11.772756 11.092735 5.685458 13.067602 12.448315 32 H 2.762513 3.831069 4.305352 3.980807 4.797322 33 H 4.117830 4.453438 3.631475 5.440120 5.703983 34 H 2.948166 4.200712 4.651662 4.234451 5.202656 35 H 4.557485 3.782315 4.045260 5.572655 4.940353 36 H 3.380818 2.936855 5.318460 4.155765 3.786753 37 H 4.559820 4.568876 4.300742 5.513341 5.517289 38 H 3.949194 2.842183 4.895811 4.994588 4.150749 39 H 3.343331 1.079621 6.517608 3.859906 2.142434 40 H 2.146503 3.859162 8.638093 1.078886 3.402940 41 H 3.828933 2.159408 8.837481 3.391526 1.079593 42 H 3.353572 4.695464 7.066287 4.017769 5.210554 43 H 7.544204 8.250284 2.210310 8.889871 9.512501 44 H 5.393351 4.648210 8.085636 5.858484 5.160366 45 H 9.206125 9.448425 2.733132 10.574072 10.794108 46 H 7.339156 6.553546 2.660360 8.577783 7.901997 47 H 11.206783 11.074433 4.640878 12.568399 12.452193 48 H 9.751109 8.751558 4.615184 10.961411 10.064436 21 22 23 24 25 21 C 0.000000 22 C 6.794592 0.000000 23 C 4.761424 8.801130 0.000000 24 C 7.896998 2.531792 9.738288 0.000000 25 C 2.087192 7.657337 5.202125 8.123195 0.000000 26 C 8.912067 3.017737 11.033348 1.399114 9.211194 27 C 8.142963 3.764974 9.692634 1.398731 8.033555 28 C 9.995639 4.397476 12.129861 2.417564 10.092372 29 C 9.314038 4.943837 10.918865 2.418326 9.025807 30 C 10.182066 5.202124 12.082427 2.792498 10.011543 31 C 11.437437 6.605329 13.347380 4.219174 11.125006 32 H 4.767326 4.221242 4.829638 5.677526 5.908299 33 H 3.238240 3.781107 6.088280 4.662740 3.880067 34 H 2.642304 4.406643 5.187402 5.938130 4.126742 35 H 6.316205 4.846665 5.701289 4.826435 6.494258 36 H 5.972404 5.788614 4.296454 6.344347 6.424828 37 H 6.863798 4.692705 5.909486 5.329460 7.510084 38 H 3.744392 5.590551 5.040063 5.600094 3.221368 39 H 4.667904 7.183008 3.362953 7.319136 4.212917 40 H 4.590193 8.503088 2.156423 9.959866 5.817813 41 H 5.634971 9.354037 2.137044 9.740900 5.273588 42 H 1.077114 6.822621 4.896020 8.239070 3.143603 43 H 7.510565 1.076283 9.768499 2.937854 8.441201 44 H 3.128074 8.504515 5.727132 8.733180 1.077063 45 H 8.999937 2.719126 11.276574 2.156636 9.517247 46 H 7.567280 4.027405 8.792777 2.139492 7.356003 47 H 10.826226 5.055287 13.115517 3.397025 10.980659 48 H 9.688322 5.882221 11.070237 3.398094 9.187865 26 27 28 29 30 26 C 0.000000 27 C 2.409095 0.000000 28 C 1.381126 2.782172 0.000000 29 C 2.782993 1.382010 2.421670 0.000000 30 C 2.404923 2.404244 1.399017 1.397783 0.000000 31 C 3.708784 3.708928 2.447011 2.446681 1.426677 32 H 6.798921 6.118389 8.060083 7.492802 8.367518 33 H 5.702976 5.017593 6.813010 6.248780 7.052809 34 H 6.926380 6.457373 8.164217 7.769379 8.540771 35 H 6.178773 4.575780 7.104291 5.757541 6.927791 36 H 7.654318 6.268997 8.695241 7.498582 8.630898 37 H 6.517414 5.458537 7.590749 6.699231 7.673542 38 H 6.893377 5.306181 7.759671 6.384611 7.541395 39 H 8.694883 6.927006 9.576570 7.997740 9.270374 40 H 11.122672 10.213496 12.353342 11.538133 12.548131 41 H 11.112811 9.389157 12.037406 10.459186 11.743939 42 H 9.189191 8.638969 10.351613 9.865108 10.663642 43 H 2.908086 4.307776 4.241076 5.305479 5.281290 44 H 9.823976 8.504139 10.603842 9.388765 10.407381 45 H 1.080621 3.394007 2.125333 3.863551 3.378814 46 H 3.383140 1.079584 3.861669 2.140835 3.386958 47 H 2.140117 3.862378 1.080218 3.399824 2.152151 48 H 3.863337 2.141622 3.399978 1.080356 2.150882 31 32 33 34 35 31 C 0.000000 32 H 9.764245 0.000000 33 H 8.371121 3.318626 0.000000 34 H 9.910798 2.561179 1.772614 0.000000 35 H 8.163239 3.051395 4.246437 4.686719 0.000000 36 H 9.900104 2.502384 4.719998 4.512772 1.770725 37 H 8.970855 2.478119 4.894917 4.821612 1.768287 38 H 8.714328 4.021780 2.545182 3.482324 3.454637 39 H 10.416925 4.278813 4.487999 4.651798 3.448863 40 H 13.901423 4.516183 6.118423 4.701594 6.455626 41 H 12.881956 5.766363 6.551579 6.204082 5.486735 42 H 11.964975 4.685948 3.630210 2.540512 6.708261 43 H 6.614180 5.154576 4.596361 5.166519 5.904797 44 H 11.433618 6.842565 4.767268 5.174722 7.103009 45 H 4.570258 6.834458 5.858478 6.893850 6.665210 46 H 4.584524 5.546377 4.580545 6.000810 3.685652 47 H 2.667770 8.937529 7.673773 8.976822 8.131874 48 H 2.667351 8.015419 6.768704 8.332160 5.953028 36 37 38 39 40 36 H 0.000000 37 H 1.767678 0.000000 38 H 3.935561 4.792842 0.000000 39 H 3.062279 4.609424 2.380732 0.000000 40 H 4.977121 6.181370 5.966349 4.938713 0.000000 41 H 4.436847 6.201845 4.705441 2.493247 4.286163 42 H 6.206876 6.988937 4.556942 5.337518 4.234203 43 H 6.830282 5.665704 6.565647 8.234461 9.341336 44 H 7.102167 8.264603 3.738221 4.568632 6.585422 45 H 7.989924 6.770212 7.381700 9.192348 11.158632 46 H 5.410904 4.802464 4.451646 5.925603 9.461377 47 H 9.690551 8.521889 8.767135 10.624949 13.251748 48 H 7.718424 7.075204 6.510517 7.982178 11.878141 41 42 43 44 45 41 H 0.000000 42 H 6.127802 0.000000 43 H 10.392916 7.469116 0.000000 44 H 5.467769 4.156336 9.292064 0.000000 45 H 11.550231 9.157814 2.244035 10.207121 0.000000 46 H 8.379018 8.122428 4.776643 7.799232 4.282110 47 H 13.082077 11.137382 4.688564 11.499702 2.448234 48 H 10.402853 10.324364 6.323716 9.442876 4.943874 46 47 48 46 H 0.000000 47 H 4.941885 0.000000 48 H 2.473587 4.291381 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900899 0.0620266 0.0603177 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3736133941 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3337975070 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125083.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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 215. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 1586 756. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 215. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2372 715. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55927188 A.U. after 2 cycles NFock= 2 Conv=0.98D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000744 -0.000003229 -0.000002103 2 9 0.000000412 -0.000003343 -0.000000779 3 9 0.000000078 0.000000020 -0.000000537 4 8 -0.000000264 0.000001422 0.000000637 5 7 -0.000000305 -0.000001595 0.000002564 6 7 0.000000333 0.000000148 -0.000001553 7 7 -0.000001061 -0.000000297 0.000004302 8 7 -0.000001201 -0.000001884 0.000004978 9 7 -0.000000300 0.000004824 0.000000329 10 6 -0.000000067 -0.000000277 0.000000091 11 6 0.000000424 -0.000000573 -0.000001871 12 6 -0.000000250 -0.000001698 0.000001356 13 6 0.000000028 -0.000000243 -0.000000150 14 6 0.000000586 0.000001000 -0.000003088 15 6 0.000000234 -0.000001118 -0.000001571 16 6 0.000000248 -0.000001688 -0.000000723 17 6 -0.000000057 0.000001405 0.000000276 18 6 0.000000471 -0.000000658 -0.000001079 19 6 0.000000276 -0.000001697 -0.000000681 20 6 -0.000000129 0.000001514 0.000000007 21 6 -0.000000387 -0.000003148 0.000003738 22 6 0.000000474 -0.000002498 -0.000001697 23 6 0.000000127 -0.000000051 -0.000000345 24 6 0.000000114 0.000000475 -0.000000995 25 6 -0.000000801 -0.000000680 0.000005089 26 6 0.000000341 -0.000000161 -0.000001023 27 6 -0.000000011 0.000002319 -0.000000657 28 6 0.000000115 0.000000970 -0.000000890 29 6 0.000000011 0.000003428 -0.000000151 30 6 0.000000032 0.000002753 -0.000000276 31 6 -0.000000676 0.000003765 0.000000254 32 1 0.000000659 -0.000001809 -0.000002388 33 1 -0.000000279 -0.000001649 0.000001655 34 1 0.000000062 -0.000003159 0.000000774 35 1 0.000000418 0.000002201 -0.000002599 36 1 0.000000606 0.000001338 -0.000003180 37 1 0.000000908 0.000000713 -0.000004421 38 1 -0.000000481 0.000001419 0.000001888 39 1 -0.000000292 0.000002609 0.000000463 40 1 0.000000414 -0.000002905 -0.000001021 41 1 -0.000000243 0.000002776 0.000000226 42 1 -0.000000454 -0.000004213 0.000003181 43 1 0.000000570 -0.000003412 -0.000001725 44 1 -0.000001404 0.000000471 0.000006214 45 1 0.000000376 -0.000001608 -0.000001313 46 1 -0.000000096 0.000002839 -0.000000568 47 1 0.000000065 0.000000356 -0.000000718 48 1 -0.000000369 0.000004827 0.000000081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006214 RMS 0.000001821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000362 RMS 0.000000059 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= 7.28D-12 DEPred=-2.63D-12 R=-2.76D+00 Trust test=-2.76D+00 RLast= 1.88D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00126 0.00306 0.00344 0.00387 0.00638 Eigenvalues --- 0.00868 0.00988 0.01310 0.01502 0.01607 Eigenvalues --- 0.01813 0.01876 0.01977 0.02123 0.02134 Eigenvalues --- 0.02181 0.02187 0.02202 0.02233 0.02238 Eigenvalues --- 0.02245 0.02252 0.02256 0.02287 0.02299 Eigenvalues --- 0.02308 0.02317 0.02321 0.02335 0.02515 Eigenvalues --- 0.02547 0.02669 0.03242 0.03330 0.04063 Eigenvalues --- 0.04783 0.04960 0.05239 0.05476 0.05671 Eigenvalues --- 0.05744 0.05760 0.06049 0.06625 0.06822 Eigenvalues --- 0.07599 0.08355 0.08612 0.09401 0.12496 Eigenvalues --- 0.14582 0.15323 0.15499 0.15991 0.15997 Eigenvalues --- 0.16000 0.16004 0.16007 0.16016 0.16023 Eigenvalues --- 0.16027 0.16081 0.16112 0.16591 0.17423 Eigenvalues --- 0.18146 0.20153 0.20689 0.21856 0.22190 Eigenvalues --- 0.22417 0.22814 0.23138 0.23990 0.24125 Eigenvalues --- 0.24287 0.24739 0.24809 0.24974 0.25059 Eigenvalues --- 0.25245 0.25898 0.26757 0.27123 0.28000 Eigenvalues --- 0.28690 0.29508 0.30093 0.30839 0.32394 Eigenvalues --- 0.33315 0.33824 0.34246 0.34812 0.34972 Eigenvalues --- 0.35037 0.35059 0.35367 0.35551 0.35886 Eigenvalues --- 0.35940 0.35949 0.36000 0.36028 0.36068 Eigenvalues --- 0.36153 0.36387 0.36525 0.36555 0.37070 Eigenvalues --- 0.37583 0.41806 0.42511 0.42752 0.43109 Eigenvalues --- 0.43554 0.44859 0.45487 0.46501 0.47046 Eigenvalues --- 0.47292 0.47533 0.48047 0.48336 0.48462 Eigenvalues --- 0.48700 0.49898 0.50500 0.51439 0.52873 Eigenvalues --- 0.53526 0.53930 0.56300 0.57038 0.62000 Eigenvalues --- 0.65259 0.66775 1.28772 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-4.37873968D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.33320 0.66680 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000426 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29424 -0.00000 0.00000 -0.00000 -0.00000 3.29424 R2 3.23197 -0.00000 -0.00000 -0.00000 -0.00000 3.23197 R3 2.55482 0.00000 -0.00000 0.00000 0.00000 2.55482 R4 2.53272 0.00000 -0.00000 0.00000 0.00000 2.53272 R5 2.65782 0.00000 -0.00000 0.00000 0.00000 2.65782 R6 1.83609 -0.00000 -0.00000 -0.00000 -0.00000 1.83609 R7 2.55153 -0.00000 0.00000 -0.00000 -0.00000 2.55153 R8 2.73095 -0.00000 0.00000 -0.00000 -0.00000 2.73095 R9 2.53005 0.00000 0.00000 0.00000 0.00000 2.53005 R10 2.44772 0.00000 -0.00000 0.00000 0.00000 2.44772 R11 2.59991 0.00000 0.00000 0.00000 0.00000 2.59991 R12 2.49500 -0.00000 0.00000 -0.00000 -0.00000 2.49500 R13 2.49655 0.00000 -0.00000 0.00000 0.00000 2.49655 R14 2.55513 0.00000 -0.00000 0.00000 0.00000 2.55513 R15 2.19128 0.00000 -0.00000 0.00000 0.00000 2.19128 R16 2.93565 0.00000 0.00000 0.00000 0.00000 2.93565 R17 2.91671 -0.00000 -0.00000 -0.00000 -0.00000 2.91671 R18 2.88452 -0.00000 0.00000 -0.00000 -0.00000 2.88452 R19 2.88375 0.00000 -0.00000 0.00000 0.00000 2.88375 R20 2.83490 -0.00000 -0.00000 0.00000 0.00000 2.83490 R21 2.06058 -0.00000 0.00000 -0.00000 -0.00000 2.06058 R22 2.05696 -0.00000 0.00000 -0.00000 -0.00000 2.05696 R23 2.05125 -0.00000 -0.00000 -0.00000 -0.00000 2.05125 R24 2.62683 -0.00000 0.00000 -0.00000 -0.00000 2.62683 R25 2.63089 -0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 0.00000 -0.00000 0.00000 0.00000 2.05412 R27 2.05731 -0.00000 0.00000 -0.00000 -0.00000 2.05731 R28 2.05687 0.00000 -0.00000 0.00000 0.00000 2.05687 R29 2.60848 -0.00000 0.00000 -0.00000 -0.00000 2.60848 R30 2.62327 0.00000 -0.00000 0.00000 0.00000 2.62327 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58624 -0.00000 0.00000 -0.00000 -0.00000 2.58624 R33 2.77128 0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61400 -0.00000 0.00000 -0.00000 -0.00000 2.61400 R35 2.03880 -0.00000 -0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 0.00000 -0.00000 0.00000 0.00000 2.61176 R37 2.04013 0.00000 -0.00000 0.00000 0.00000 2.04013 R38 2.03545 0.00000 -0.00000 0.00000 0.00000 2.03545 R39 2.03388 -0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R41 2.64322 0.00000 -0.00000 0.00000 0.00000 2.64322 R42 2.03536 0.00000 -0.00000 0.00000 0.00000 2.03536 R43 2.60995 -0.00000 -0.00000 -0.00000 -0.00000 2.60995 R44 2.04208 0.00000 -0.00000 0.00000 0.00000 2.04208 R45 2.61162 0.00000 0.00000 0.00000 0.00000 2.61162 R46 2.04012 0.00000 -0.00000 0.00000 -0.00000 2.04012 R47 2.64376 -0.00000 0.00000 -0.00000 -0.00000 2.64376 R48 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64143 -0.00000 0.00000 -0.00000 -0.00000 2.64143 R50 2.04158 -0.00000 0.00000 -0.00000 0.00000 2.04158 R51 2.69603 -0.00000 0.00000 -0.00000 -0.00000 2.69603 A1 1.56030 0.00000 -0.00000 0.00000 0.00000 1.56030 A2 1.86446 0.00000 0.00000 0.00000 0.00000 1.86446 A3 2.09305 0.00000 -0.00000 0.00000 0.00000 2.09305 A4 1.91283 0.00000 -0.00000 0.00000 -0.00000 1.91283 A5 2.26839 -0.00000 0.00000 -0.00000 -0.00000 2.26839 A6 1.95332 -0.00000 0.00000 0.00000 0.00000 1.95332 A7 1.79044 0.00000 -0.00000 0.00000 0.00000 1.79044 A8 1.79170 -0.00000 0.00000 -0.00000 -0.00000 1.79170 A9 1.87202 0.00000 -0.00000 -0.00000 -0.00000 1.87202 A10 1.89700 0.00000 -0.00000 -0.00000 -0.00000 1.89700 A11 1.92941 -0.00000 0.00000 0.00000 0.00000 1.92941 A12 1.92145 -0.00000 0.00000 0.00000 0.00000 1.92145 A13 1.91215 0.00000 0.00000 0.00000 0.00000 1.91215 A14 1.93090 0.00000 -0.00000 0.00000 -0.00000 1.93090 A15 1.93901 0.00000 -0.00000 0.00000 -0.00000 1.93901 A16 1.94823 -0.00000 -0.00000 0.00000 0.00000 1.94823 A17 1.85396 -0.00000 -0.00000 0.00000 0.00000 1.85396 A18 1.92368 0.00000 0.00000 -0.00000 -0.00000 1.92368 A19 1.91271 -0.00000 0.00000 -0.00000 -0.00000 1.91271 A20 1.88398 0.00000 -0.00000 -0.00000 -0.00000 1.88398 A21 1.92838 0.00000 -0.00000 -0.00000 -0.00000 1.92838 A22 1.90165 -0.00000 -0.00000 -0.00000 -0.00000 1.90165 A23 1.88102 0.00000 -0.00000 0.00000 0.00000 1.88102 A24 1.89118 -0.00000 0.00000 0.00000 0.00000 1.89118 A25 1.95426 -0.00000 0.00000 0.00000 0.00000 1.95426 A26 1.90677 -0.00000 0.00000 -0.00000 -0.00000 1.90677 A27 2.13823 0.00000 -0.00000 0.00000 -0.00000 2.13823 A28 2.11114 -0.00000 0.00000 0.00000 0.00000 2.11114 A29 2.03381 -0.00000 0.00000 -0.00000 -0.00000 2.03381 A30 1.91715 0.00000 0.00000 0.00000 0.00000 1.91715 A31 1.93000 -0.00000 -0.00000 0.00000 -0.00000 1.93000 A32 1.92166 0.00000 0.00000 0.00000 0.00000 1.92166 A33 1.90157 -0.00000 -0.00000 -0.00000 -0.00000 1.90157 A34 1.89802 -0.00000 -0.00000 -0.00000 -0.00000 1.89802 A35 1.89490 -0.00000 0.00000 -0.00000 -0.00000 1.89490 A36 1.98687 -0.00000 0.00000 -0.00000 -0.00000 1.98687 A37 2.11705 0.00000 -0.00000 0.00000 0.00000 2.11705 A38 2.17925 -0.00000 0.00000 -0.00000 0.00000 2.17925 A39 2.07531 -0.00000 0.00000 -0.00000 -0.00000 2.07531 A40 2.04814 -0.00000 0.00000 -0.00000 -0.00000 2.04814 A41 2.15970 0.00000 -0.00000 0.00000 0.00000 2.15970 A42 2.12927 0.00000 -0.00000 0.00000 0.00000 2.12927 A43 2.06000 0.00000 -0.00000 0.00000 0.00000 2.06000 A44 2.09390 -0.00000 0.00000 -0.00000 -0.00000 2.09390 A45 2.00005 -0.00000 -0.00000 -0.00000 -0.00000 2.00005 A46 2.07569 -0.00000 0.00000 -0.00000 -0.00000 2.07569 A47 2.20744 0.00000 -0.00000 0.00000 0.00000 2.20744 A48 2.04397 -0.00000 0.00000 -0.00000 -0.00000 2.04397 A49 2.11345 0.00000 -0.00000 0.00000 0.00000 2.11345 A50 2.12576 0.00000 0.00000 0.00000 0.00000 2.12576 A51 2.06680 -0.00000 0.00000 -0.00000 -0.00000 2.06680 A52 2.12230 0.00000 0.00000 0.00000 0.00000 2.12230 A53 2.09408 0.00000 -0.00000 0.00000 0.00000 2.09408 A54 1.92593 -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 0.000028 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-4.543478D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746894 -1.564129 2.599598 2 9 0 -3.557589 -0.955820 1.729733 3 9 0 -6.923195 -0.957232 -1.512984 4 8 0 -0.782841 0.323487 -1.210051 5 7 0 -2.190905 1.985914 0.815891 6 7 0 1.565311 -1.041174 0.233476 7 7 0 -1.983119 2.729348 -0.291900 8 7 0 -3.806832 3.454475 0.811457 9 7 0 8.667541 0.760206 -1.745542 10 6 0 -1.504056 -0.181386 -0.113204 11 6 0 -0.862953 -1.542766 0.272716 12 6 0 -1.381221 0.814030 1.059962 13 6 0 -2.968625 -0.393988 -0.487100 14 6 0 -0.774572 -2.470492 -0.935687 15 6 0 0.493556 -1.360722 0.886905 16 6 0 -3.929622 -0.773403 0.442841 17 6 0 -3.407216 -0.212893 -1.795948 18 6 0 2.658499 -0.932429 1.061717 19 6 0 -5.260531 -0.969399 0.133596 20 6 0 -4.733928 -0.399039 -2.159552 21 6 0 -3.286717 2.421436 1.449943 22 6 0 2.399190 -1.179553 2.382589 23 6 0 -5.637089 -0.774506 -1.183090 24 6 0 3.955958 -0.572925 0.480367 25 6 0 -2.977230 3.597040 -0.246683 26 6 0 5.120937 -0.527771 1.253869 27 6 0 4.037544 -0.266571 -0.881962 28 6 0 6.333090 -0.184571 0.687822 29 6 0 5.244991 0.077247 -1.459729 30 6 0 6.401469 0.120417 -0.675832 31 6 0 7.651558 0.473542 -1.265736 32 1 0 -1.516165 -1.984543 1.025803 33 1 0 -0.338951 1.115953 1.145656 34 1 0 -1.705549 0.376907 1.999108 35 1 0 -0.101741 -2.047465 -1.677243 36 1 0 -1.756313 -2.606967 -1.386010 37 1 0 -0.393778 -3.444129 -0.632789 38 1 0 -1.027186 1.259518 -1.300499 39 1 0 -2.679516 0.075298 -2.539575 40 1 0 -5.971722 -1.259399 0.891292 41 1 0 -5.066860 -0.257680 -3.176751 42 1 0 -3.654086 1.967712 2.355122 43 1 0 3.073912 -1.158350 3.220852 44 1 0 -3.099290 4.356416 -1.000683 45 1 0 5.085764 -0.766919 2.307108 46 1 0 3.138011 -0.301540 -1.477882 47 1 0 7.227692 -0.153346 1.292456 48 1 0 5.299081 0.312977 -2.512665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433428 0.000000 3 F 8.724215 4.673598 0.000000 4 O 4.518474 4.240069 6.279806 0.000000 5 N 4.941162 3.369975 6.039895 2.975021 0.000000 6 N 2.557699 5.337619 8.666713 3.075694 4.859180 7 N 5.852152 4.488476 6.283810 2.841098 1.350211 8 N 7.008584 4.511768 5.880298 4.799386 2.183554 9 N 9.328420 12.824823 15.686769 9.475610 11.223598 10 C 3.786562 2.865861 5.650521 1.406457 2.456047 11 C 2.829566 3.119049 6.344928 2.384935 3.809210 12 C 3.543302 2.884015 6.361675 2.398260 1.445155 13 C 4.970112 2.361542 4.124113 2.411447 2.822511 14 C 3.954061 4.140517 6.358364 2.807430 4.993354 15 C 1.743236 4.157654 7.805797 2.977075 4.290845 16 C 5.210245 1.351953 3.580576 3.719872 3.282702 17 C 6.197039 3.606241 3.605027 2.741956 3.624343 18 C 2.533447 6.251923 9.921621 4.310577 5.665146 19 C 6.521045 2.334063 2.340048 4.850428 4.315323 20 C 7.351622 4.101257 2.350004 4.127310 4.583473 21 C 5.785884 3.399633 5.780857 4.212642 1.338844 22 C 1.710285 5.996624 10.106027 5.029067 5.791692 23 C 7.462403 3.583536 1.340257 4.976950 4.846857 24 C 3.971362 7.626331 11.066938 5.110507 6.666646 25 C 6.971949 4.997156 6.157561 4.057039 2.084010 26 C 4.692258 8.702097 12.365316 6.453692 7.744255 27 C 4.963194 8.061145 11.000591 4.867435 6.837395 28 C 6.063304 9.975267 13.459928 7.382176 8.796926 29 C 6.277350 9.419411 12.212196 6.038024 8.007122 30 C 6.748360 10.301838 13.394358 7.207006 8.918195 31 C 8.171126 11.690205 14.646900 8.435917 10.173226 32 H 2.788372 2.391903 6.061087 3.296030 4.032849 33 H 3.236641 3.872082 7.397211 2.524756 2.072514 34 H 3.184759 2.297559 6.429506 3.339602 2.055353 35 H 4.386931 4.974139 6.909980 2.510693 5.181551 36 H 4.820647 3.959639 5.425350 3.092923 5.111927 37 H 3.909458 4.667215 7.042208 3.831388 5.900315 38 H 5.131384 4.526916 6.302544 0.971617 2.522103 39 H 6.390548 4.478974 4.486515 2.329508 3.892088 40 H 6.939090 2.573554 2.603296 5.817702 4.983204 41 H 8.298961 5.180626 2.589107 4.749577 5.407959 42 H 5.648211 2.991230 5.848471 4.863947 2.123785 43 H 2.442464 6.800093 11.063083 6.058324 6.586998 44 H 7.925150 5.990414 6.566549 4.655565 3.121599 45 H 4.421186 8.664675 12.603350 6.928197 7.921599 46 H 4.892588 7.453049 10.082610 3.979381 6.236280 47 H 6.760154 10.823931 14.448680 8.405865 9.670240 48 H 7.097969 9.901939 12.328699 6.219862 8.365279 6 7 8 9 10 6 N 0.000000 7 N 5.204250 0.000000 8 N 7.028858 2.251474 0.000000 9 N 7.589674 10.928273 13.015656 0.000000 10 C 3.206313 2.955301 4.401961 10.344685 0.000000 11 C 2.479839 4.452474 5.824867 10.010363 1.553481 12 C 3.578675 2.420384 3.594063 10.433185 1.543458 13 C 4.636233 3.280938 4.147229 11.760790 1.526420 14 C 2.980763 5.377117 6.881304 10.012331 2.539416 15 C 1.295276 4.924650 6.456404 8.845459 2.526165 16 C 5.505436 4.074062 4.245692 12.877480 2.557936 17 C 5.434210 3.598193 4.517504 12.114009 2.540597 18 C 1.375815 6.065106 7.817164 6.845021 4.389917 19 C 6.826951 4.960162 4.705678 14.160293 3.846164 20 C 6.768998 4.565291 4.953380 13.457883 3.829750 21 C 6.083719 2.197315 1.321118 12.484995 3.520793 22 C 2.309369 6.452676 7.902998 7.752184 4.739267 23 C 7.345225 5.140302 5.021189 14.397712 4.310267 24 C 2.448551 6.839156 8.751599 5.378747 5.506123 25 C 6.509859 1.320299 1.352119 12.078695 4.057654 26 C 3.734603 7.966545 9.785656 4.820140 6.773434 27 C 2.820664 6.750710 8.845795 4.820468 5.595317 28 C 4.865379 8.866235 10.773855 3.501932 7.877977 29 C 4.202124 7.787364 9.924689 3.501710 6.886919 30 C 5.056140 8.789496 10.841465 2.586250 7.931265 31 C 6.448597 9.943039 12.020623 1.159574 9.251083 32 H 3.318618 4.916824 5.905592 10.905131 2.132806 33 H 3.018523 2.715309 4.196019 9.465859 2.150647 34 H 3.978308 3.295412 3.911179 11.034959 2.194117 35 H 2.728101 5.317584 7.084678 9.208039 2.809797 36 H 4.013432 5.452044 6.765691 10.960103 2.750839 37 H 3.219105 6.383888 7.831061 10.050977 3.485424 38 H 3.790423 2.022741 4.123667 9.717772 1.926987 39 H 5.191809 3.546970 4.890715 11.395406 2.708296 40 H 7.568832 5.763593 5.187845 15.011319 4.704377 41 H 7.498614 5.172443 5.592278 13.846235 4.699438 42 H 6.387244 3.221637 2.148650 13.042086 3.915850 43 H 3.348734 7.281977 8.627165 7.722345 5.747015 44 H 7.239864 2.096559 2.144286 12.326632 4.891220 45 H 4.094967 8.303483 9.956676 5.620073 7.044607 46 H 2.439096 6.067851 8.220679 5.636900 4.839997 47 H 5.828571 9.780550 11.619314 3.483845 8.844213 48 H 4.828670 7.987558 10.190017 3.483534 7.230801 11 12 13 14 15 11 C 0.000000 12 C 2.538276 0.000000 13 C 2.516121 2.524393 0.000000 14 C 1.526016 3.890852 3.054008 0.000000 15 C 1.500162 2.876506 3.848267 2.482254 0.000000 16 C 3.166278 3.065148 1.390058 3.838592 4.484043 17 C 3.538531 3.649034 1.392207 3.573180 4.871472 18 C 3.660008 4.401074 5.861166 4.259253 2.213814 19 C 4.436981 4.368962 2.443194 4.849791 5.816368 20 C 4.712588 4.803900 2.431752 4.633062 6.126363 21 C 4.793265 2.523243 3.432190 5.994419 5.377006 22 C 3.901931 4.473837 6.137235 4.769722 2.429266 23 C 5.049947 5.066275 2.783863 5.155739 6.497179 24 C 4.919920 5.544822 6.994130 5.289980 3.574091 25 C 5.581894 3.464060 3.998272 6.491639 6.157173 26 C 6.148156 6.641994 8.275861 6.582200 4.716050 27 C 5.193922 5.856772 7.018443 5.293073 4.109247 28 C 7.334852 7.787572 9.377963 7.640686 5.960128 29 C 6.552311 7.127297 8.284416 6.557494 5.490954 30 C 7.512506 8.004020 9.386100 7.633865 6.288033 31 C 8.884212 9.333589 10.683967 8.931738 7.696452 32 H 1.090410 2.802034 2.632182 2.152568 2.108892 33 H 2.846996 1.088497 3.443979 4.169453 2.625631 34 H 2.715795 1.085477 2.893245 4.193736 3.015363 35 H 2.153254 4.161432 3.517022 1.086995 2.720450 36 H 2.163790 4.222168 2.678622 1.088683 3.432373 37 H 2.157602 4.687470 3.994299 1.088448 2.727163 38 H 3.217883 2.428081 2.676730 3.756312 3.736717 39 H 3.718469 3.897174 2.125198 3.561224 4.885827 40 H 5.153877 5.039867 3.415772 5.640475 6.466073 41 H 5.587763 5.716839 3.414000 5.323780 6.974829 42 H 4.944724 2.859080 3.758418 6.230464 5.516980 43 H 4.933375 5.329910 7.130597 5.814583 3.485183 44 H 6.436078 4.443705 4.779873 7.212158 7.011220 45 H 6.334661 6.773231 8.533455 6.910964 4.843341 46 H 4.540148 5.301755 6.187180 4.506289 3.702327 47 H 8.272177 8.666213 10.353242 8.623806 6.853526 48 H 7.012331 7.592177 8.541526 6.864679 6.119756 16 17 18 19 20 16 C 0.000000 17 C 2.366274 0.000000 18 C 6.619035 6.743654 0.000000 19 C 1.380350 2.780327 7.973319 0.000000 20 C 2.749455 1.388173 8.081402 2.420981 0.000000 21 C 3.410949 4.182106 6.837011 4.138414 4.803952 22 C 6.631850 7.218653 1.368580 7.985829 8.492445 23 C 2.357773 2.379777 8.595398 1.383271 1.382083 24 C 7.888217 7.715411 1.466497 9.231529 9.083696 25 C 4.525844 4.135299 7.347750 5.119614 4.765890 26 C 9.090144 9.062556 2.502853 10.451074 10.430071 27 C 8.092448 7.500846 2.474474 9.379740 8.865016 28 C 10.282509 10.052038 3.768516 11.633365 11.429455 29 C 9.408341 8.663596 3.750610 10.677085 10.014760 30 C 10.429850 9.878059 4.258802 11.740746 11.245813 31 C 11.772758 11.092736 5.685458 13.067603 12.448316 32 H 2.762513 3.831070 4.305352 3.980807 4.797323 33 H 4.117830 4.453438 3.631476 5.440120 5.703983 34 H 2.948165 4.200712 4.651664 4.234451 5.202655 35 H 4.557484 3.782315 4.045260 5.572655 4.940353 36 H 3.380817 2.936856 5.318460 4.155764 3.786753 37 H 4.559819 4.568877 4.300742 5.513341 5.517289 38 H 3.949194 2.842183 4.895811 4.994589 4.150750 39 H 3.343331 1.079621 6.517608 3.859906 2.142434 40 H 2.146503 3.859162 8.638093 1.078886 3.402940 41 H 3.828933 2.159408 8.837481 3.391526 1.079593 42 H 3.353572 4.695462 7.066289 4.017769 5.210552 43 H 7.544205 8.250284 2.210310 8.889871 9.512501 44 H 5.393352 4.648209 8.085636 5.858486 5.160366 45 H 9.206124 9.448424 2.733132 10.574071 10.794107 46 H 7.339159 6.553550 2.660360 8.577786 7.902000 47 H 11.206783 11.074433 4.640877 12.568398 12.452192 48 H 9.751112 8.751561 4.615184 10.961414 10.064439 21 22 23 24 25 21 C 0.000000 22 C 6.794592 0.000000 23 C 4.761423 8.801131 0.000000 24 C 7.897001 2.531792 9.738289 0.000000 25 C 2.087192 7.657336 5.202126 8.123196 0.000000 26 C 8.912066 3.017737 11.033348 1.399114 9.211190 27 C 8.142970 3.764974 9.692636 1.398731 8.033562 28 C 9.995639 4.397476 12.129861 2.417564 10.092370 29 C 9.314046 4.943838 10.918867 2.418326 9.025815 30 C 10.182070 5.202124 12.082428 2.792498 10.011546 31 C 11.437441 6.605329 13.347381 4.219174 11.125009 32 H 4.767326 4.221242 4.829638 5.677526 5.908300 33 H 3.238241 3.781106 6.088280 4.662742 3.880066 34 H 2.642304 4.406644 5.187402 5.938133 4.126742 35 H 6.316204 4.846665 5.701288 4.826434 6.494257 36 H 5.972403 5.788615 4.296453 6.344347 6.424827 37 H 6.863798 4.692705 5.909486 5.329459 7.510084 38 H 3.744391 5.590550 5.040064 5.600094 3.221367 39 H 4.667902 7.183008 3.362953 7.319137 4.212915 40 H 4.590194 8.503088 2.156423 9.959866 5.817815 41 H 5.634968 9.354037 2.137044 9.740900 5.273587 42 H 1.077114 6.822623 4.896018 8.239073 3.143603 43 H 7.510565 1.076283 9.768499 2.937854 8.441200 44 H 3.128074 8.504514 5.727133 8.733181 1.077064 45 H 8.999932 2.719125 11.276573 2.156636 9.517240 46 H 7.567291 4.027406 8.792780 2.139492 7.356014 47 H 10.826224 5.055287 13.115516 3.397025 10.980655 48 H 9.688333 5.882221 11.070239 3.398094 9.187876 26 27 28 29 30 26 C 0.000000 27 C 2.409095 0.000000 28 C 1.381126 2.782172 0.000000 29 C 2.782992 1.382010 2.421670 0.000000 30 C 2.404923 2.404244 1.399017 1.397783 0.000000 31 C 3.708784 3.708928 2.447010 2.446681 1.426677 32 H 6.798921 6.118389 8.060083 7.492802 8.367518 33 H 5.702975 5.017600 6.813010 6.248787 7.052813 34 H 6.926380 6.457379 8.164218 7.769385 8.540775 35 H 6.178775 4.575777 7.104292 5.757539 6.927790 36 H 7.654319 6.268995 8.695242 7.498580 8.630897 37 H 6.517416 5.458532 7.590750 6.699226 7.673540 38 H 6.893375 5.306186 7.759670 6.384616 7.541397 39 H 8.694882 6.927009 9.576570 7.997742 9.270375 40 H 11.122672 10.213498 12.353342 11.538135 12.548132 41 H 11.112811 9.389159 12.037406 10.459188 11.743939 42 H 9.189191 8.638976 10.351614 9.865116 10.663647 43 H 2.908086 4.307776 4.241076 5.305480 5.281290 44 H 9.823972 8.504146 10.603839 9.388772 10.407383 45 H 1.080621 3.394007 2.125333 3.863551 3.378814 46 H 3.383140 1.079584 3.861669 2.140834 3.386958 47 H 2.140117 3.862378 1.080218 3.399824 2.152151 48 H 3.863337 2.141622 3.399978 1.080356 2.150882 31 32 33 34 35 31 C 0.000000 32 H 9.764245 0.000000 33 H 8.371125 3.318625 0.000000 34 H 9.910802 2.561179 1.772613 0.000000 35 H 8.163238 3.051395 4.246438 4.686719 0.000000 36 H 9.900103 2.502384 4.719998 4.512772 1.770725 37 H 8.970852 2.478119 4.894917 4.821612 1.768287 38 H 8.714330 4.021780 2.545182 3.482324 3.454637 39 H 10.416926 4.278814 4.487999 4.651798 3.448864 40 H 13.901425 4.516183 6.118423 4.701594 6.455625 41 H 12.881957 5.766364 6.551579 6.204082 5.486735 42 H 11.964980 4.685949 3.630210 2.540512 6.708261 43 H 6.614180 5.154576 4.596360 5.166520 5.904798 44 H 11.433621 6.842565 4.767268 5.174722 7.103008 45 H 4.570258 6.834458 5.858473 6.893848 6.665213 46 H 4.584524 5.546377 4.580557 6.000818 3.685647 47 H 2.667770 8.937530 7.673771 8.976822 8.131875 48 H 2.667351 8.015419 6.768714 8.332168 5.953024 36 37 38 39 40 36 H 0.000000 37 H 1.767678 0.000000 38 H 3.935562 4.792842 0.000000 39 H 3.062280 4.609425 2.380732 0.000000 40 H 4.977119 6.181369 5.966350 4.938713 0.000000 41 H 4.436848 6.201846 4.705442 2.493247 4.286163 42 H 6.206875 6.988937 4.556941 5.337516 4.234203 43 H 6.830282 5.665705 6.565646 8.234461 9.341336 44 H 7.102167 8.264602 3.738219 4.568630 6.585425 45 H 7.989926 6.770216 7.381695 9.192347 11.158632 46 H 5.410901 4.802455 4.451655 5.925607 9.461380 47 H 9.690552 8.521891 8.767133 10.624948 13.251748 48 H 7.718420 7.075197 6.510525 7.982182 11.878143 41 42 43 44 45 41 H 0.000000 42 H 6.127799 0.000000 43 H 10.392916 7.469118 0.000000 44 H 5.467769 4.156337 9.292062 0.000000 45 H 11.550230 9.157810 2.244035 10.207113 0.000000 46 H 8.379021 8.122438 4.776644 7.799243 4.282110 47 H 13.082076 11.137381 4.688564 11.499696 2.448234 48 H 10.402855 10.324374 6.323717 9.442888 4.943874 46 47 48 46 H 0.000000 47 H 4.941885 0.000000 48 H 2.473587 4.291380 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900899 0.0620265 0.0603177 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3735331729 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3337172866 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125083.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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 5. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3632 238. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 5. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3632 238. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55927188 A.U. after 3 cycles NFock= 3 Conv=0.68D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000641 -0.000003261 -0.000001998 2 9 0.000000406 -0.000003327 -0.000000803 3 9 0.000000127 0.000000027 -0.000000521 4 8 -0.000000225 0.000001363 0.000000624 5 7 -0.000000518 -0.000001716 0.000002958 6 7 0.000000329 0.000000147 -0.000001401 7 7 -0.000000829 -0.000000186 0.000003916 8 7 -0.000000898 -0.000002204 0.000005064 9 7 -0.000000473 0.000004786 0.000000405 10 6 0.000000038 -0.000000288 0.000000012 11 6 0.000000437 -0.000000610 -0.000001856 12 6 -0.000000170 -0.000001821 0.000001339 13 6 0.000000059 -0.000000200 -0.000000118 14 6 0.000000603 0.000001013 -0.000003098 15 6 0.000000467 -0.000001046 -0.000001707 16 6 0.000000200 -0.000001727 -0.000000544 17 6 -0.000000141 0.000001408 0.000000125 18 6 0.000000329 -0.000000659 -0.000001365 19 6 0.000000264 -0.000001688 -0.000000689 20 6 -0.000000113 0.000001507 0.000000026 21 6 -0.000000645 -0.000002856 0.000003684 22 6 0.000000522 -0.000002486 -0.000001683 23 6 0.000000081 -0.000000044 -0.000000411 24 6 0.000000179 0.000000486 -0.000000978 25 6 -0.000001116 -0.000000515 0.000005204 26 6 0.000000165 -0.000000232 -0.000001037 27 6 -0.000000070 0.000002317 -0.000000532 28 6 0.000000058 0.000000842 -0.000000516 29 6 -0.000000336 0.000003441 -0.000000308 30 6 -0.000000205 0.000002706 -0.000000238 31 6 0.000000050 0.000003961 -0.000000074 32 1 0.000000624 -0.000001809 -0.000002368 33 1 -0.000000232 -0.000001630 0.000001648 34 1 0.000000038 -0.000003163 0.000000790 35 1 0.000000408 0.000002199 -0.000002580 36 1 0.000000592 0.000001337 -0.000003183 37 1 0.000000902 0.000000726 -0.000004415 38 1 -0.000000509 0.000001435 0.000001909 39 1 -0.000000271 0.000002606 0.000000468 40 1 0.000000413 -0.000002902 -0.000001014 41 1 -0.000000233 0.000002770 0.000000243 42 1 -0.000000372 -0.000004183 0.000003062 43 1 0.000000589 -0.000003415 -0.000001684 44 1 -0.000001361 0.000000429 0.000006211 45 1 0.000000406 -0.000001625 -0.000001362 46 1 -0.000000057 0.000002870 -0.000000543 47 1 0.000000171 0.000000342 -0.000000715 48 1 -0.000000325 0.000004875 0.000000053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006211 RMS 0.000001821 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 0.000000028 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= 2.59D-11 DEPred=-4.54D-12 R=-5.71D+00 Trust test=-5.71D+00 RLast= 1.32D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 Eigenvalues --- 0.00126 0.00306 0.00344 0.00387 0.00638 Eigenvalues --- 0.00868 0.00988 0.01310 0.01502 0.01607 Eigenvalues --- 0.01813 0.01876 0.01977 0.02123 0.02134 Eigenvalues --- 0.02181 0.02187 0.02202 0.02233 0.02238 Eigenvalues --- 0.02245 0.02252 0.02256 0.02287 0.02299 Eigenvalues --- 0.02308 0.02317 0.02321 0.02335 0.02515 Eigenvalues --- 0.02547 0.02669 0.03242 0.03330 0.04063 Eigenvalues --- 0.04783 0.04960 0.05239 0.05476 0.05671 Eigenvalues --- 0.05744 0.05760 0.06049 0.06625 0.06822 Eigenvalues --- 0.07599 0.08355 0.08612 0.09401 0.12496 Eigenvalues --- 0.14582 0.15323 0.15499 0.15991 0.15997 Eigenvalues --- 0.16000 0.16004 0.16007 0.16016 0.16023 Eigenvalues --- 0.16027 0.16081 0.16112 0.16591 0.17423 Eigenvalues --- 0.18146 0.20153 0.20689 0.21856 0.22190 Eigenvalues --- 0.22417 0.22814 0.23138 0.23990 0.24125 Eigenvalues --- 0.24287 0.24739 0.24809 0.24974 0.25059 Eigenvalues --- 0.25245 0.25898 0.26757 0.27123 0.28000 Eigenvalues --- 0.28690 0.29508 0.30093 0.30839 0.32394 Eigenvalues --- 0.33315 0.33824 0.34246 0.34812 0.34972 Eigenvalues --- 0.35037 0.35059 0.35367 0.35551 0.35886 Eigenvalues --- 0.35940 0.35949 0.36000 0.36028 0.36068 Eigenvalues --- 0.36153 0.36387 0.36525 0.36555 0.37070 Eigenvalues --- 0.37583 0.41806 0.42511 0.42752 0.43109 Eigenvalues --- 0.43554 0.44859 0.45487 0.46501 0.47046 Eigenvalues --- 0.47292 0.47533 0.48047 0.48336 0.48462 Eigenvalues --- 0.48700 0.49898 0.50500 0.51439 0.52873 Eigenvalues --- 0.53526 0.53930 0.56300 0.57038 0.62000 Eigenvalues --- 0.65259 0.66775 1.28772 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-9.41852896D-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= 1.26159945D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002736 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29424 0.00000 0.00000 0.00000 0.00000 3.29424 R2 3.23197 -0.00000 0.00000 0.00000 0.00000 3.23197 R3 2.55482 0.00000 0.00000 0.00000 0.00000 2.55482 R4 2.53272 -0.00000 0.00000 0.00000 0.00000 2.53272 R5 2.65782 -0.00000 0.00000 0.00000 0.00000 2.65782 R6 1.83609 0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55153 0.00000 0.00000 0.00000 0.00000 2.55153 R8 2.73095 0.00000 0.00000 0.00000 0.00000 2.73095 R9 2.53005 0.00000 0.00000 -0.00000 -0.00000 2.53005 R10 2.44772 0.00000 0.00000 0.00000 0.00000 2.44772 R11 2.59991 -0.00000 0.00000 -0.00000 -0.00000 2.59991 R12 2.49500 0.00000 0.00000 0.00000 0.00000 2.49500 R13 2.49655 -0.00000 0.00000 0.00000 0.00000 2.49655 R14 2.55513 -0.00000 0.00000 -0.00000 -0.00000 2.55513 R15 2.19128 -0.00000 0.00000 -0.00000 -0.00000 2.19128 R16 2.93565 -0.00000 0.00000 -0.00000 -0.00000 2.93565 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88452 0.00000 0.00000 -0.00000 -0.00000 2.88452 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83490 0.00000 0.00000 -0.00000 -0.00000 2.83490 R21 2.06058 0.00000 0.00000 0.00000 0.00000 2.06058 R22 2.05696 0.00000 0.00000 0.00000 0.00000 2.05696 R23 2.05125 0.00000 0.00000 0.00000 0.00000 2.05125 R24 2.62683 0.00000 0.00000 -0.00000 -0.00000 2.62683 R25 2.63089 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 -0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05731 0.00000 0.00000 0.00000 0.00000 2.05731 R28 2.05687 -0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 -0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62327 -0.00000 0.00000 -0.00000 -0.00000 2.62327 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58624 -0.00000 0.00000 -0.00000 -0.00000 2.58624 R33 2.77128 -0.00000 0.00000 -0.00000 -0.00000 2.77128 R34 2.61400 0.00000 0.00000 -0.00000 -0.00000 2.61400 R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 -0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 -0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64394 -0.00000 0.00000 -0.00000 -0.00000 2.64394 R41 2.64322 -0.00000 0.00000 -0.00000 -0.00000 2.64322 R42 2.03536 -0.00000 0.00000 -0.00000 -0.00000 2.03536 R43 2.60995 0.00000 0.00000 0.00000 0.00000 2.60995 R44 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R45 2.61162 0.00000 0.00000 0.00000 0.00000 2.61162 R46 2.04012 -0.00000 0.00000 0.00000 0.00000 2.04012 R47 2.64376 0.00000 0.00000 0.00000 0.00000 2.64376 R48 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64143 0.00000 0.00000 0.00000 0.00000 2.64143 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69603 0.00000 0.00000 0.00000 0.00000 2.69603 A1 1.56030 -0.00000 0.00000 -0.00000 -0.00000 1.56030 A2 1.86446 -0.00000 0.00000 -0.00000 -0.00000 1.86446 A3 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A4 1.91283 -0.00000 0.00000 -0.00000 -0.00000 1.91283 A5 2.26839 -0.00000 0.00000 0.00000 0.00000 2.26839 A6 1.95332 -0.00000 0.00000 -0.00000 -0.00000 1.95332 A7 1.79044 -0.00000 0.00000 0.00000 0.00000 1.79044 A8 1.79170 0.00000 0.00000 0.00000 0.00000 1.79170 A9 1.87202 -0.00000 0.00000 0.00000 0.00000 1.87202 A10 1.89700 -0.00000 0.00000 -0.00000 -0.00000 1.89700 A11 1.92941 0.00000 0.00000 -0.00000 -0.00000 1.92941 A12 1.92145 0.00000 0.00000 -0.00000 -0.00000 1.92145 A13 1.91215 -0.00000 0.00000 -0.00000 -0.00000 1.91215 A14 1.93090 -0.00000 0.00000 0.00000 0.00000 1.93090 A15 1.93901 -0.00000 0.00000 0.00000 0.00000 1.93901 A16 1.94823 0.00000 0.00000 -0.00000 -0.00000 1.94823 A17 1.85396 0.00000 0.00000 -0.00000 -0.00000 1.85396 A18 1.92368 -0.00000 0.00000 -0.00000 -0.00000 1.92368 A19 1.91271 0.00000 0.00000 0.00000 0.00000 1.91271 A20 1.88398 -0.00000 0.00000 0.00000 0.00000 1.88398 A21 1.92838 -0.00000 0.00000 -0.00000 -0.00000 1.92838 A22 1.90165 0.00000 0.00000 0.00000 0.00000 1.90165 A23 1.88102 0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89118 -0.00000 0.00000 -0.00000 -0.00000 1.89118 A25 1.95426 0.00000 0.00000 0.00000 0.00000 1.95426 A26 1.90677 -0.00000 0.00000 0.00000 0.00000 1.90677 A27 2.13823 0.00000 0.00000 0.00000 0.00000 2.13823 A28 2.11114 0.00000 0.00000 -0.00000 -0.00000 2.11114 A29 2.03381 -0.00000 0.00000 -0.00000 -0.00000 2.03381 A30 1.91715 -0.00000 0.00000 -0.00000 -0.00000 1.91715 A31 1.93000 -0.00000 0.00000 0.00000 0.00000 1.93000 A32 1.92166 -0.00000 0.00000 0.00000 0.00000 1.92166 A33 1.90157 0.00000 0.00000 -0.00000 -0.00000 1.90157 A34 1.89802 0.00000 0.00000 -0.00000 -0.00000 1.89802 A35 1.89490 0.00000 0.00000 -0.00000 -0.00000 1.89490 A36 1.98687 0.00000 0.00000 0.00000 0.00000 1.98687 A37 2.11705 -0.00000 0.00000 0.00000 0.00000 2.11705 A38 2.17925 0.00000 0.00000 -0.00000 -0.00000 2.17925 A39 2.07531 0.00000 0.00000 -0.00000 -0.00000 2.07531 A40 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2.10744 A59 2.25153 -0.00000 0.00000 -0.00000 -0.00000 2.25153 A60 2.06725 -0.00000 0.00000 0.00000 0.00000 2.06725 A61 2.08313 -0.00000 0.00000 -0.00000 -0.00000 2.08313 A62 2.13281 0.00000 0.00000 0.00000 0.00000 2.13281 A63 2.12401 -0.00000 0.00000 0.00000 0.00000 2.12401 A64 2.08449 -0.00000 0.00000 -0.00000 -0.00000 2.08449 A65 2.07468 0.00000 0.00000 0.00000 0.00000 2.07468 A66 2.00367 0.00000 0.00000 -0.00000 -0.00000 2.00367 A67 2.12316 -0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15634 0.00000 0.00000 -0.00000 -0.00000 2.15634 A69 2.10856 0.00000 0.00000 -0.00000 -0.00000 2.10856 A70 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A71 2.07490 -0.00000 0.00000 0.00000 0.00000 2.07490 A72 2.10904 0.00000 0.00000 -0.00000 -0.00000 2.10904 A73 2.07365 -0.00000 0.00000 -0.00000 -0.00000 2.07365 A74 2.10049 -0.00000 0.00000 0.00000 0.00000 2.10049 A75 2.09042 -0.00000 0.00000 -0.00000 -0.00000 2.09042 A76 2.09974 0.00000 0.00000 0.00000 0.00000 2.09975 A77 2.09302 -0.00000 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-0.00000 0.00000 0.00000 0.00000 0.00059 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D124 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000186 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-6.036939D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746894 -1.564134 2.599605 2 9 0 -3.557590 -0.955804 1.729738 3 9 0 -6.923194 -0.957233 -1.512981 4 8 0 -0.782838 0.323475 -1.210055 5 7 0 -2.190899 1.985917 0.815879 6 7 0 1.565309 -1.041175 0.233483 7 7 0 -1.983112 2.729343 -0.291917 8 7 0 -3.806821 3.454482 0.811438 9 7 0 8.667529 0.760230 -1.745543 10 6 0 -1.504055 -0.181390 -0.113204 11 6 0 -0.862955 -1.542769 0.272724 12 6 0 -1.381216 0.814032 1.059956 13 6 0 -2.968623 -0.393991 -0.487099 14 6 0 -0.774575 -2.470503 -0.935674 15 6 0 0.493555 -1.360725 0.886913 16 6 0 -3.929622 -0.773396 0.442844 17 6 0 -3.407213 -0.212905 -1.795949 18 6 0 2.658497 -0.932432 1.061722 19 6 0 -5.260532 -0.969391 0.133600 20 6 0 -4.733926 -0.399052 -2.159552 21 6 0 -3.286709 2.421444 1.449929 22 6 0 2.399191 -1.179559 2.382594 23 6 0 -5.637088 -0.774507 -1.183087 24 6 0 3.955955 -0.572925 0.480370 25 6 0 -2.977220 3.597039 -0.246704 26 6 0 5.120944 -0.527817 1.253860 27 6 0 4.037528 -0.266520 -0.881947 28 6 0 6.333095 -0.184611 0.687813 29 6 0 5.244972 0.077305 -1.459715 30 6 0 6.401460 0.120430 -0.675831 31 6 0 7.651547 0.473561 -1.265737 32 1 0 -1.516168 -1.984541 1.025813 33 1 0 -0.338946 1.115953 1.145647 34 1 0 -1.705545 0.376916 1.999105 35 1 0 -0.101743 -2.047481 -1.677232 36 1 0 -1.756316 -2.606979 -1.385997 37 1 0 -0.393782 -3.444139 -0.632770 38 1 0 -1.027181 1.259506 -1.300508 39 1 0 -2.679512 0.075277 -2.539578 40 1 0 -5.971723 -1.259384 0.891298 41 1 0 -5.066856 -0.257700 -3.176753 42 1 0 -3.654078 1.967726 2.355111 43 1 0 3.073914 -1.158356 3.220856 44 1 0 -3.099279 4.356411 -1.000707 45 1 0 5.085780 -0.767009 2.307090 46 1 0 3.137987 -0.301454 -1.477858 47 1 0 7.227705 -0.153422 1.292437 48 1 0 5.299053 0.313075 -2.512643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433432 0.000000 3 F 8.724217 4.673598 0.000000 4 O 4.518479 4.240069 6.279805 0.000000 5 N 4.941170 3.369971 6.039896 2.975021 0.000000 6 N 2.557699 5.337618 8.666711 3.075689 4.859173 7 N 5.852161 4.488472 6.283809 2.841098 1.350211 8 N 7.008592 4.511763 5.880301 4.799386 2.183554 9 N 9.328420 12.824815 15.686759 9.475597 11.223575 10 C 3.786566 2.865861 5.650521 1.406457 2.456047 11 C 2.829567 3.119051 6.344927 2.384936 3.809210 12 C 3.543310 2.884013 6.361676 2.398260 1.445155 13 C 4.970115 2.361542 4.124113 2.411447 2.822511 14 C 3.954058 4.140520 6.358364 2.807431 4.993354 15 C 1.743236 4.157655 7.805797 2.977076 4.290845 16 C 5.210248 1.351953 3.580576 3.719872 3.282700 17 C 6.197041 3.606241 3.605027 2.741955 3.624345 18 C 2.533447 6.251922 9.921619 4.310576 5.665142 19 C 6.521048 2.334063 2.340048 4.850428 4.315321 20 C 7.351624 4.101257 2.350004 4.127309 4.583475 21 C 5.785892 3.399629 5.780859 4.212643 1.338844 22 C 1.710285 5.996626 10.106028 5.029070 5.791697 23 C 7.462406 3.583536 1.340257 4.976950 4.846857 24 C 3.971362 7.626328 11.066934 5.110502 6.666637 25 C 6.971958 4.997152 6.157562 4.057040 2.084010 26 C 4.692258 8.702102 12.365318 6.453698 7.744270 27 C 4.963192 8.061131 11.000578 4.867410 6.837352 28 C 6.063305 9.975269 13.459927 7.382178 8.796934 29 C 6.277349 9.419397 12.212182 6.037999 8.007078 30 C 6.748359 10.301832 13.394350 7.206995 8.918177 31 C 8.171126 11.690198 14.646891 8.435905 10.173204 32 H 2.788371 2.391906 6.061087 3.296030 4.032849 33 H 3.236651 3.872081 7.397211 2.524756 2.072514 34 H 3.184766 2.297558 6.429508 3.339603 2.055353 35 H 4.386929 4.974141 6.909980 2.510693 5.181551 36 H 4.820644 3.959643 5.425350 3.092923 5.111928 37 H 3.909451 4.667219 7.042208 3.831388 5.900314 38 H 5.131390 4.526914 6.302543 0.971617 2.522103 39 H 6.390550 4.478974 4.486515 2.329508 3.892091 40 H 6.939093 2.573554 2.603297 5.817702 4.983201 41 H 8.298962 5.180626 2.589107 4.749577 5.407962 42 H 5.648218 2.991225 5.848474 4.863948 2.123785 43 H 2.442464 6.800096 11.063085 6.058327 6.587004 44 H 7.925159 5.990409 6.566549 4.655566 3.121599 45 H 4.421187 8.664688 12.603356 6.928213 7.921639 46 H 4.892585 7.453026 10.082592 3.979338 6.236210 47 H 6.760155 10.823938 14.448683 8.405873 9.670262 48 H 7.097968 9.901918 12.328680 6.219827 8.365216 6 7 8 9 10 6 N 0.000000 7 N 5.204243 0.000000 8 N 7.028851 2.251474 0.000000 9 N 7.589673 10.928247 13.015628 0.000000 10 C 3.206308 2.955301 4.401961 10.344674 0.000000 11 C 2.479839 4.452474 5.824868 10.010361 1.553481 12 C 3.578667 2.420384 3.594064 10.433168 1.543457 13 C 4.636229 3.280937 4.147230 11.760780 1.526420 14 C 2.980766 5.377117 6.881305 10.012335 2.539416 15 C 1.295276 4.924650 6.456404 8.845458 2.526164 16 C 5.505434 4.074059 4.245691 12.877471 2.557936 17 C 5.434206 3.598194 4.517508 12.113997 2.540597 18 C 1.375815 6.065103 7.817160 6.845021 4.389915 19 C 6.826949 4.960160 4.705677 14.160284 3.846164 20 C 6.768995 4.565292 4.953385 13.457872 3.829750 21 C 6.083712 2.197315 1.321118 12.484970 3.520794 22 C 2.309369 6.452682 7.903003 7.752184 4.739269 23 C 7.345223 5.140301 5.021191 14.397702 4.310267 24 C 2.448551 6.839146 8.751589 5.378747 5.506118 25 C 6.509852 1.320299 1.352119 12.078666 4.057655 26 C 3.734601 7.966563 9.785675 4.820140 6.773439 27 C 2.820663 6.750662 8.845746 4.820469 5.595297 28 C 4.865377 8.866245 10.773865 3.501932 7.877978 29 C 4.202123 7.787315 9.924638 3.501711 6.886899 30 C 5.056139 8.789475 10.841443 2.586251 7.931255 31 C 6.448595 9.943015 12.020597 1.159574 9.251072 32 H 3.318618 4.916824 5.905592 10.905130 2.132806 33 H 3.018514 2.715309 4.196018 9.465839 2.150647 34 H 3.978302 3.295412 3.911180 11.034943 2.194118 35 H 2.728103 5.317584 7.084679 9.208042 2.809797 36 H 4.013433 5.452044 6.765693 10.960105 2.750840 37 H 3.219110 6.383889 7.831062 10.050987 3.485424 38 H 3.790417 2.022741 4.123668 9.717754 1.926987 39 H 5.191804 3.546973 4.890722 11.395393 2.708296 40 H 7.568830 5.763589 5.187842 15.011312 4.704377 41 H 7.498610 5.172445 5.592285 13.846222 4.699437 42 H 6.387237 3.221637 2.148650 13.042063 3.915850 43 H 3.348734 7.281984 8.627171 7.722345 5.747018 44 H 7.239857 2.096559 2.144286 12.326600 4.891221 45 H 4.094964 8.303526 9.956722 5.620073 7.044621 46 H 2.439096 6.067771 8.220602 5.636901 4.839963 47 H 5.828569 9.780576 11.619341 3.483845 8.844220 48 H 4.828669 7.987485 10.189941 3.483535 7.230773 11 12 13 14 15 11 C 0.000000 12 C 2.538276 0.000000 13 C 2.516120 2.524394 0.000000 14 C 1.526016 3.890852 3.054009 0.000000 15 C 1.500162 2.876505 3.848267 2.482253 0.000000 16 C 3.166279 3.065147 1.390058 3.838594 4.484043 17 C 3.538530 3.649035 1.392207 3.573178 4.871470 18 C 3.660007 4.401071 5.861164 4.259253 2.213813 19 C 4.436981 4.368962 2.443194 4.849793 5.816368 20 C 4.712586 4.803901 2.431752 4.633060 6.126362 21 C 4.793265 2.523243 3.432191 5.994420 5.377005 22 C 3.901931 4.473841 6.137237 4.769719 2.429266 23 C 5.049946 5.066276 2.783863 5.155739 6.497178 24 C 4.919919 5.544814 6.994126 5.289981 3.574090 25 C 5.581895 3.464060 3.998272 6.491640 6.157173 26 C 6.148154 6.642006 8.275865 6.582190 4.716049 27 C 5.193920 5.856737 7.018426 5.293087 4.109245 28 C 7.334850 7.787578 9.377964 7.640679 5.960127 29 C 6.552309 7.127264 8.284398 6.557507 5.490953 30 C 7.512504 8.004005 9.386092 7.633868 6.288031 31 C 8.884210 9.333573 10.683957 8.931741 7.696451 32 H 1.090410 2.802033 2.632181 2.152568 2.108892 33 H 2.846996 1.088497 3.443979 4.169453 2.625630 34 H 2.715795 1.085477 2.893246 4.193736 3.015362 35 H 2.153254 4.161431 3.517022 1.086995 2.720450 36 H 2.163791 4.222168 2.678623 1.088683 3.432373 37 H 2.157602 4.687469 3.994299 1.088449 2.727162 38 H 3.217883 2.428081 2.676729 3.756312 3.736717 39 H 3.718467 3.897176 2.125198 3.561220 4.885826 40 H 5.153878 5.039867 3.415772 5.640478 6.466074 41 H 5.587762 5.716840 3.414000 5.323778 6.974827 42 H 4.944723 2.859080 3.758419 6.230464 5.516979 43 H 4.933376 5.329914 7.130599 5.814580 3.485183 44 H 6.436078 4.443706 4.779873 7.212159 7.011220 45 H 6.334658 6.773261 8.533466 6.910945 4.843339 46 H 4.540147 5.301699 6.187152 4.506316 3.702326 47 H 8.272174 8.666229 10.353247 8.623794 6.853525 48 H 7.012330 7.592129 8.541501 6.864700 6.119755 16 17 18 19 20 16 C 0.000000 17 C 2.366274 0.000000 18 C 6.619034 6.743652 0.000000 19 C 1.380350 2.780327 7.973318 0.000000 20 C 2.749455 1.388173 8.081399 2.420981 0.000000 21 C 3.410947 4.182110 6.837007 4.138414 4.803956 22 C 6.631852 7.218654 1.368580 7.985831 8.492445 23 C 2.357773 2.379777 8.595396 1.383271 1.382083 24 C 7.888214 7.715405 1.466497 9.231525 9.083691 25 C 4.525841 4.135302 7.347747 5.119612 4.765893 26 C 9.090148 9.062558 2.502853 10.451077 10.430073 27 C 8.092433 7.500829 2.474473 9.379727 8.865001 28 C 10.282511 10.052038 3.768516 11.633366 11.429453 29 C 9.408326 8.663578 3.750609 10.677071 10.014744 30 C 10.429843 9.878049 4.258801 11.740739 11.245804 31 C 11.772749 11.092725 5.685458 13.067595 12.448305 32 H 2.762514 3.831068 4.305352 3.980808 4.797321 33 H 4.117830 4.453438 3.631472 5.440120 5.703983 34 H 2.948166 4.200714 4.651660 4.234452 5.202657 35 H 4.557485 3.782313 4.045260 5.572656 4.940351 36 H 3.380820 2.936854 5.318459 4.155767 3.786752 37 H 4.559822 4.568875 4.300742 5.513343 5.517288 38 H 3.949193 2.842183 4.895809 4.994587 4.150749 39 H 3.343331 1.079621 6.517606 3.859906 2.142434 40 H 2.146503 3.859162 8.638093 1.078886 3.402940 41 H 3.828933 2.159408 8.837478 3.391526 1.079593 42 H 3.353571 4.695465 7.066285 4.017768 5.210555 43 H 7.544207 8.250286 2.210310 8.889873 9.512502 44 H 5.393350 4.648213 8.085633 5.858484 5.160370 45 H 9.206135 9.448433 2.733131 10.574080 10.794114 46 H 7.339136 6.553523 2.660359 8.577765 7.901977 47 H 11.206789 11.074436 4.640878 12.568403 12.452195 48 H 9.751091 8.751536 4.615183 10.961394 10.064416 21 22 23 24 25 21 C 0.000000 22 C 6.794597 0.000000 23 C 4.761425 8.801132 0.000000 24 C 7.896991 2.531792 9.738285 0.000000 25 C 2.087192 7.657342 5.202127 8.123186 0.000000 26 C 8.912082 3.017739 11.033350 1.399114 9.211209 27 C 8.142926 3.764973 9.692622 1.398731 8.033511 28 C 9.995647 4.397477 12.129860 2.417564 10.092381 29 C 9.314000 4.943836 10.918852 2.418325 9.025761 30 C 10.182050 5.202124 12.082420 2.792497 10.011523 31 C 11.437418 6.605329 13.347372 4.219174 11.124982 32 H 4.767326 4.221242 4.829638 5.677526 5.908299 33 H 3.238241 3.781112 6.088280 4.662732 3.880066 34 H 2.642304 4.406646 5.187403 5.938125 4.126743 35 H 6.316205 4.846663 5.701288 4.826435 6.494257 36 H 5.972405 5.788613 4.296454 6.344347 6.424829 37 H 6.863798 4.692700 5.909487 5.329462 7.510085 38 H 3.744392 5.590554 5.040063 5.600087 3.221368 39 H 4.667907 7.183008 3.362953 7.319131 4.212921 40 H 4.590192 8.503090 2.156423 9.959864 5.817812 41 H 5.634974 9.354037 2.137044 9.740895 5.273592 42 H 1.077114 6.822626 4.896021 8.239063 3.143603 43 H 7.510571 1.076283 9.768501 2.937854 8.441207 44 H 3.128074 8.504520 5.727134 8.733171 1.077064 45 H 8.999973 2.719128 11.276581 2.156636 9.517286 46 H 7.567221 4.027403 8.792759 2.139491 7.355933 47 H 10.826248 5.055289 13.115519 3.397025 10.980683 48 H 9.688267 5.882219 11.070218 3.398094 9.187796 26 27 28 29 30 26 C 0.000000 27 C 2.409095 0.000000 28 C 1.381126 2.782172 0.000000 29 C 2.782993 1.382010 2.421670 0.000000 30 C 2.404923 2.404244 1.399017 1.397784 0.000000 31 C 3.708784 3.708928 2.447011 2.446681 1.426677 32 H 6.798919 6.118389 8.060082 7.492802 8.367517 33 H 5.702989 5.017558 6.813017 6.248747 7.052796 34 H 6.926390 6.457349 8.164222 7.769356 8.540761 35 H 6.178765 4.575791 7.104284 5.757551 6.927791 36 H 7.654310 6.269007 8.695235 7.498590 8.630899 37 H 6.517401 5.458559 7.590740 6.699250 7.673547 38 H 6.893385 5.306150 7.759675 6.384580 7.541381 39 H 8.694884 6.926990 9.576569 7.997722 9.270364 40 H 11.122675 10.213486 12.353343 11.538122 12.548126 41 H 11.112811 9.389144 12.037404 10.459171 11.743930 42 H 9.189205 8.638936 10.351621 9.865074 10.663628 43 H 2.908089 4.307774 4.241078 5.305478 5.281290 44 H 9.823992 8.504093 10.603851 9.388715 10.407359 45 H 1.080621 3.394007 2.125333 3.863552 3.378814 46 H 3.383140 1.079584 3.861669 2.140835 3.386959 47 H 2.140117 3.862378 1.080218 3.399824 2.152151 48 H 3.863337 2.141622 3.399978 1.080356 2.150882 31 32 33 34 35 31 C 0.000000 32 H 9.764245 0.000000 33 H 8.371106 3.318626 0.000000 34 H 9.910787 2.561179 1.772614 0.000000 35 H 8.163240 3.051395 4.246437 4.686718 0.000000 36 H 9.900105 2.502384 4.719998 4.512773 1.770725 37 H 8.970861 2.478119 4.894917 4.821612 1.768287 38 H 8.714313 4.021780 2.545181 3.482324 3.454637 39 H 10.416914 4.278812 4.487999 4.651799 3.448860 40 H 13.901417 4.516184 6.118423 4.701594 6.455627 41 H 12.881946 5.766362 6.551580 6.204084 5.486732 42 H 11.964959 4.685948 3.630210 2.540512 6.708261 43 H 6.614181 5.154576 4.596367 5.166523 5.904795 44 H 11.433592 6.842565 4.767268 5.174722 7.103009 45 H 4.570259 6.834455 5.858510 6.893874 6.665195 46 H 4.584525 5.546378 4.580489 6.000771 3.685676 47 H 2.667771 8.937528 7.673791 8.976836 8.131863 48 H 2.667351 8.015420 6.768658 8.332127 5.953044 36 37 38 39 40 36 H 0.000000 37 H 1.767678 0.000000 38 H 3.935562 4.792842 0.000000 39 H 3.062277 4.609421 2.380733 0.000000 40 H 4.977122 6.181373 5.966348 4.938713 0.000000 41 H 4.436845 6.201843 4.705442 2.493247 4.286163 42 H 6.206876 6.988937 4.556941 5.337520 4.234201 43 H 6.830280 5.665700 6.565651 8.234462 9.341338 44 H 7.102169 8.264603 3.738220 4.568636 6.585421 45 H 7.989909 6.770185 7.381722 9.192355 11.158641 46 H 5.410923 4.802503 4.451593 5.925578 9.461361 47 H 9.690540 8.521872 8.767147 10.624951 13.251753 48 H 7.718438 7.075235 6.510472 7.982154 11.878125 41 42 43 44 45 41 H 0.000000 42 H 6.127804 0.000000 43 H 10.392917 7.469122 0.000000 44 H 5.467774 4.156337 9.292070 0.000000 45 H 11.550236 9.157849 2.244042 10.207161 0.000000 46 H 8.378999 8.122375 4.776640 7.799158 4.282110 47 H 13.082078 11.137403 4.688568 11.499726 2.448235 48 H 10.402832 10.324314 6.323715 9.442802 4.943875 46 47 48 46 H 0.000000 47 H 4.941885 0.000000 48 H 2.473587 4.291381 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900894 0.0620267 0.0603178 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3739819741 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3341660848 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125083.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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 182. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3569 770. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 182. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 3313 2777. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55927188 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 0.000000615 -0.000003430 -0.000002080 2 9 0.000000384 -0.000003313 -0.000000913 3 9 0.000000138 0.000000026 -0.000000502 4 8 -0.000000181 0.000001360 0.000000622 5 7 -0.000000761 -0.000001649 0.000003192 6 7 0.000000199 0.000000007 -0.000001258 7 7 -0.000000571 -0.000000111 0.000003732 8 7 -0.000000837 -0.000002436 0.000005282 9 7 -0.000000445 0.000004839 0.000000376 10 6 0.000000067 -0.000000309 -0.000000075 11 6 0.000000423 -0.000000570 -0.000001791 12 6 -0.000000156 -0.000001824 0.000001333 13 6 -0.000000030 -0.000000199 -0.000000185 14 6 0.000000606 0.000000988 -0.000003131 15 6 0.000000549 -0.000000873 -0.000001770 16 6 0.000000244 -0.000001776 -0.000000353 17 6 -0.000000142 0.000001411 0.000000112 18 6 0.000000214 -0.000000717 -0.000001487 19 6 0.000000338 -0.000001693 -0.000000612 20 6 -0.000000090 0.000001514 0.000000033 21 6 -0.000000690 -0.000002788 0.000003619 22 6 0.000000559 -0.000002369 -0.000001531 23 6 0.000000003 -0.000000031 -0.000000560 24 6 0.000000322 0.000000471 -0.000000938 25 6 -0.000001202 -0.000000523 0.000005187 26 6 0.000000250 -0.000000189 -0.000001020 27 6 0.000000012 0.000002349 -0.000000737 28 6 0.000000034 0.000000884 -0.000000603 29 6 -0.000000183 0.000003423 -0.000000179 30 6 -0.000000185 0.000002777 -0.000000410 31 6 -0.000000240 0.000003785 0.000000099 32 1 0.000000617 -0.000001816 -0.000002386 33 1 -0.000000234 -0.000001614 0.000001656 34 1 0.000000021 -0.000003155 0.000000752 35 1 0.000000400 0.000002199 -0.000002562 36 1 0.000000592 0.000001338 -0.000003179 37 1 0.000000891 0.000000740 -0.000004417 38 1 -0.000000525 0.000001427 0.000001917 39 1 -0.000000279 0.000002605 0.000000498 40 1 0.000000389 -0.000002912 -0.000001004 41 1 -0.000000246 0.000002774 0.000000246 42 1 -0.000000337 -0.000004121 0.000002990 43 1 0.000000627 -0.000003381 -0.000001652 44 1 -0.000001338 0.000000430 0.000006190 45 1 0.000000400 -0.000001606 -0.000001350 46 1 -0.000000045 0.000002850 -0.000000524 47 1 0.000000156 0.000000362 -0.000000707 48 1 -0.000000333 0.000004846 0.000000079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006190 RMS 0.000001821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000299 RMS 0.000000048 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= -5.46D-12 DEPred=-6.04D-12 R= 9.04D-01 Trust test= 9.04D-01 RLast= 8.33D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00126 0.00306 0.00344 0.00387 0.00638 Eigenvalues --- 0.00868 0.00988 0.01310 0.01502 0.01607 Eigenvalues --- 0.01813 0.01876 0.01977 0.02123 0.02134 Eigenvalues --- 0.02181 0.02187 0.02202 0.02233 0.02238 Eigenvalues --- 0.02245 0.02252 0.02256 0.02287 0.02299 Eigenvalues --- 0.02308 0.02317 0.02321 0.02335 0.02515 Eigenvalues --- 0.02547 0.02669 0.03242 0.03330 0.04063 Eigenvalues --- 0.04783 0.04960 0.05239 0.05476 0.05671 Eigenvalues --- 0.05744 0.05760 0.06049 0.06625 0.06822 Eigenvalues --- 0.07599 0.08355 0.08612 0.09401 0.12496 Eigenvalues --- 0.14582 0.15323 0.15499 0.15991 0.15997 Eigenvalues --- 0.16000 0.16004 0.16007 0.16016 0.16023 Eigenvalues --- 0.16027 0.16081 0.16112 0.16591 0.17423 Eigenvalues --- 0.18146 0.20153 0.20689 0.21856 0.22190 Eigenvalues --- 0.22417 0.22814 0.23138 0.23990 0.24125 Eigenvalues --- 0.24287 0.24739 0.24809 0.24974 0.25059 Eigenvalues --- 0.25245 0.25898 0.26757 0.27123 0.28000 Eigenvalues --- 0.28690 0.29508 0.30093 0.30839 0.32394 Eigenvalues --- 0.33315 0.33824 0.34246 0.34812 0.34972 Eigenvalues --- 0.35037 0.35059 0.35367 0.35551 0.35886 Eigenvalues --- 0.35940 0.35949 0.36000 0.36028 0.36068 Eigenvalues --- 0.36153 0.36387 0.36525 0.36555 0.37070 Eigenvalues --- 0.37583 0.41806 0.42511 0.42752 0.43109 Eigenvalues --- 0.43554 0.44859 0.45487 0.46501 0.47046 Eigenvalues --- 0.47292 0.47533 0.48047 0.48336 0.48462 Eigenvalues --- 0.48700 0.49898 0.50500 0.51439 0.52873 Eigenvalues --- 0.53526 0.53930 0.56300 0.57038 0.62000 Eigenvalues --- 0.65259 0.66775 1.28772 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-2.90425573D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.26159944D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004046 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29424 -0.00000 0.00000 -0.00000 -0.00000 3.29424 R2 3.23197 0.00000 0.00000 0.00000 0.00000 3.23197 R3 2.55482 -0.00000 0.00000 -0.00000 -0.00000 2.55482 R4 2.53272 -0.00000 0.00000 -0.00000 -0.00000 2.53272 R5 2.65782 -0.00000 0.00000 -0.00000 -0.00000 2.65782 R6 1.83609 -0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55153 0.00000 0.00000 0.00000 0.00000 2.55153 R8 2.73095 0.00000 0.00000 -0.00000 -0.00000 2.73095 R9 2.53005 -0.00000 0.00000 0.00000 0.00000 2.53005 R10 2.44772 -0.00000 0.00000 -0.00000 -0.00000 2.44772 R11 2.59991 -0.00000 0.00000 0.00000 0.00000 2.59991 R12 2.49500 0.00000 0.00000 0.00000 0.00000 2.49500 R13 2.49655 -0.00000 0.00000 -0.00000 -0.00000 2.49655 R14 2.55513 0.00000 0.00000 0.00000 0.00000 2.55513 R15 2.19128 -0.00000 0.00000 -0.00000 -0.00000 2.19128 R16 2.93565 0.00000 0.00000 0.00000 0.00000 2.93565 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88452 0.00000 0.00000 0.00000 0.00000 2.88452 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83490 0.00000 0.00000 0.00000 0.00000 2.83490 R21 2.06058 0.00000 0.00000 -0.00000 -0.00000 2.06058 R22 2.05696 0.00000 0.00000 0.00000 0.00000 2.05696 R23 2.05125 -0.00000 0.00000 -0.00000 -0.00000 2.05125 R24 2.62683 0.00000 0.00000 0.00000 0.00000 2.62683 R25 2.63089 0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 -0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.05731 0.00000 0.00000 -0.00000 -0.00000 2.05731 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 0.00000 0.00000 -0.00000 -0.00000 2.60848 R30 2.62327 -0.00000 0.00000 0.00000 0.00000 2.62327 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58624 0.00000 0.00000 0.00000 0.00000 2.58624 R33 2.77128 0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61400 0.00000 0.00000 0.00000 0.00000 2.61400 R35 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0.00000 -0.00001 -0.00001 0.00728 D103 0.00227 0.00000 0.00000 -0.00000 -0.00000 0.00226 D104 -3.13401 -0.00000 0.00000 -0.00001 -0.00001 -3.13401 D105 3.14046 0.00000 0.00000 0.00000 0.00000 3.14047 D106 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 D107 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D108 -3.14141 -0.00000 0.00000 0.00000 0.00000 -3.14141 D109 -0.00169 -0.00000 0.00000 0.00000 0.00000 -0.00169 D110 -3.14041 -0.00000 0.00000 -0.00000 -0.00000 -3.14041 D111 3.13466 -0.00000 0.00000 0.00001 0.00001 3.13466 D112 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00406 D113 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D114 -3.14099 -0.00000 0.00000 -0.00000 -0.00000 -3.14099 D115 3.13998 0.00000 0.00000 -0.00000 -0.00000 3.13998 D116 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D118 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13897 0.00000 0.00000 0.00000 0.00000 3.13898 D120 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D121 0.00059 0.00000 0.00000 -0.00000 -0.00000 0.00059 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000273 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-1.350201D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746893 -1.564131 2.599593 2 9 0 -3.557587 -0.955823 1.729731 3 9 0 -6.923198 -0.957229 -1.512981 4 8 0 -0.782843 0.323491 -1.210054 5 7 0 -2.190906 1.985913 0.815895 6 7 0 1.565312 -1.041175 0.233472 7 7 0 -1.983124 2.729349 -0.291896 8 7 0 -3.806833 3.454472 0.811470 9 7 0 8.667547 0.760201 -1.745538 10 6 0 -1.504057 -0.181385 -0.113207 11 6 0 -0.862953 -1.542765 0.272710 12 6 0 -1.381220 0.814029 1.059962 13 6 0 -2.968626 -0.393987 -0.487101 14 6 0 -0.774572 -2.470489 -0.935696 15 6 0 0.493556 -1.360723 0.886900 16 6 0 -3.929621 -0.773403 0.442840 17 6 0 -3.407219 -0.212889 -1.795948 18 6 0 2.658498 -0.932429 1.061714 19 6 0 -5.260531 -0.969399 0.133597 20 6 0 -4.733932 -0.399035 -2.159551 21 6 0 -3.286716 2.421432 1.449952 22 6 0 2.399188 -1.179551 2.382586 23 6 0 -5.637091 -0.774503 -1.183088 24 6 0 3.955959 -0.572926 0.480365 25 6 0 -2.977236 3.597039 -0.246674 26 6 0 5.120933 -0.527748 1.253875 27 6 0 4.037552 -0.266596 -0.881968 28 6 0 6.333087 -0.184550 0.687830 29 6 0 5.245000 0.077220 -1.459733 30 6 0 6.401472 0.120413 -0.675831 31 6 0 7.651563 0.473536 -1.265733 32 1 0 -1.516165 -1.984545 1.025796 33 1 0 -0.338950 1.115952 1.145654 34 1 0 -1.705547 0.376903 1.999106 35 1 0 -0.101740 -2.047460 -1.677250 36 1 0 -1.756312 -2.606962 -1.386020 37 1 0 -0.393778 -3.444127 -0.632799 38 1 0 -1.027189 1.259521 -1.300500 39 1 0 -2.679520 0.075303 -2.539576 40 1 0 -5.971721 -1.259401 0.891293 41 1 0 -5.066865 -0.257674 -3.176749 42 1 0 -3.654081 1.967707 2.355132 43 1 0 3.073910 -1.158349 3.220850 44 1 0 -3.099299 4.356417 -1.000671 45 1 0 5.085754 -0.766875 2.307119 46 1 0 3.138023 -0.301582 -1.477893 47 1 0 7.227685 -0.153306 1.292469 48 1 0 5.299096 0.312931 -2.512674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433423 0.000000 3 F 8.724212 4.673598 0.000000 4 O 4.518475 4.240069 6.279806 0.000000 5 N 4.941159 3.369974 6.039895 2.975023 0.000000 6 N 2.557699 5.337619 8.666715 3.075697 4.859182 7 N 5.852150 4.488474 6.283807 2.841099 1.350211 8 N 7.008579 4.511766 5.880298 4.799388 2.183554 9 N 9.328421 12.824824 15.686776 9.475617 11.223605 10 C 3.786561 2.865862 5.650521 1.406457 2.456048 11 C 2.829566 3.119049 6.344928 2.384935 3.809210 12 C 3.543300 2.884015 6.361675 2.398261 1.445155 13 C 4.970110 2.361542 4.124113 2.411448 2.822511 14 C 3.954062 4.140518 6.358366 2.807430 4.993355 15 C 1.743236 4.157652 7.805797 2.977077 4.290845 16 C 5.210241 1.351952 3.580576 3.719872 3.282701 17 C 6.197038 3.606242 3.605027 2.741956 3.624344 18 C 2.533447 6.251921 9.921621 4.310579 5.665145 19 C 6.521042 2.334063 2.340048 4.850428 4.315322 20 C 7.351621 4.101258 2.350004 4.127310 4.583474 21 C 5.785878 3.399632 5.780858 4.212644 1.338844 22 C 1.710285 5.996619 10.106025 5.029067 5.791688 23 C 7.462401 3.583536 1.340257 4.976951 4.846857 24 C 3.971363 7.626329 11.066940 5.110511 6.666648 25 C 6.971947 4.997153 6.157557 4.057041 2.084009 26 C 4.692257 8.702091 12.365315 6.453690 7.744243 27 C 4.963195 8.061150 11.000599 4.867447 6.837413 28 C 6.063304 9.975262 13.459929 7.382176 8.796918 29 C 6.277351 9.419416 12.212205 6.038036 8.007140 30 C 6.748360 10.301839 13.394363 7.207012 8.918201 31 C 8.171126 11.690206 14.646907 8.435924 10.173232 32 H 2.788371 2.391903 6.061086 3.296030 4.032849 33 H 3.236639 3.872082 7.397211 2.524757 2.072514 34 H 3.184754 2.297558 6.429506 3.339602 2.055353 35 H 4.386931 4.974140 6.909984 2.510693 5.181553 36 H 4.820647 3.959641 5.425352 3.092921 5.111927 37 H 3.909460 4.667214 7.042208 3.831388 5.900315 38 H 5.131384 4.526916 6.302543 0.971617 2.522104 39 H 6.390548 4.478974 4.486515 2.329508 3.892089 40 H 6.939086 2.573554 2.603296 5.817703 4.983203 41 H 8.298960 5.180626 2.589107 4.749578 5.407960 42 H 5.648204 2.991231 5.848476 4.863950 2.123785 43 H 2.442464 6.800088 11.063081 6.058324 6.586993 44 H 7.925148 5.990410 6.566543 4.655567 3.121599 45 H 4.421185 8.664665 12.603345 6.928191 7.921576 46 H 4.892589 7.453059 10.082622 3.979402 6.236312 47 H 6.760153 10.823924 14.448679 8.405862 9.670224 48 H 7.097971 9.901947 12.328712 6.219880 8.365307 6 7 8 9 10 6 N 0.000000 7 N 5.204254 0.000000 8 N 7.028860 2.251474 0.000000 9 N 7.589675 10.928285 13.015665 0.000000 10 C 3.206314 2.955301 4.401961 10.344689 0.000000 11 C 2.479840 4.452474 5.824867 10.010364 1.553481 12 C 3.578675 2.420384 3.594063 10.433189 1.543458 13 C 4.636235 3.280936 4.147230 11.760796 1.526420 14 C 2.980763 5.377117 6.881305 10.012332 2.539416 15 C 1.295276 4.924652 6.456403 8.845460 2.526165 16 C 5.505437 4.074059 4.245691 12.877483 2.557936 17 C 5.434213 3.598191 4.517506 12.114017 2.540598 18 C 1.375815 6.065108 7.817163 6.845021 4.389917 19 C 6.826951 4.960159 4.705676 14.160297 3.846164 20 C 6.769001 4.565289 4.953382 13.457892 3.829750 21 C 6.083720 2.197316 1.321118 12.485000 3.520795 22 C 2.309369 6.452675 7.902992 7.752184 4.739266 23 C 7.345227 5.140299 5.021189 14.397719 4.310267 24 C 2.448552 6.839161 8.751601 5.378748 5.506124 25 C 6.509863 1.320299 1.352119 12.078709 4.057654 26 C 3.734604 7.966537 9.785643 4.820141 6.773431 27 C 2.820664 6.750734 8.845816 4.820468 5.595327 28 C 4.865380 8.866230 10.773846 3.501933 7.877975 29 C 4.202125 7.787388 9.924711 3.501710 6.886928 30 C 5.056141 8.789506 10.841472 2.586251 7.931268 31 C 6.448598 9.943050 12.020632 1.159574 9.251087 32 H 3.318618 4.916824 5.905591 10.905132 2.132806 33 H 3.018524 2.715310 4.196018 9.465862 2.150648 34 H 3.978307 3.295412 3.911178 11.034960 2.194117 35 H 2.728100 5.317586 7.084681 9.208040 2.809797 36 H 4.013432 5.452042 6.765691 10.960104 2.750838 37 H 3.219105 6.383889 7.831061 10.050978 3.485424 38 H 3.790427 2.022743 4.123669 9.717781 1.926987 39 H 5.191812 3.546969 4.890718 11.395416 2.708296 40 H 7.568832 5.763590 5.187842 15.011323 4.704377 41 H 7.498617 5.172441 5.592280 13.846245 4.699438 42 H 6.387243 3.221638 2.148650 13.042088 3.915852 43 H 3.348734 7.281975 8.627158 7.722345 5.747014 44 H 7.239869 2.096559 2.144287 12.326648 4.891220 45 H 4.094968 8.303463 9.956648 5.620073 7.044599 46 H 2.439096 6.067890 8.220716 5.636900 4.840013 47 H 5.828572 9.780538 11.619295 3.483846 8.844209 48 H 4.828670 7.987594 10.190052 3.483534 7.230814 11 12 13 14 15 11 C 0.000000 12 C 2.538276 0.000000 13 C 2.516121 2.524394 0.000000 14 C 1.526016 3.890852 3.054009 0.000000 15 C 1.500162 2.876505 3.848267 2.482254 0.000000 16 C 3.166278 3.065148 1.390058 3.838593 4.484042 17 C 3.538531 3.649034 1.392207 3.573181 4.871472 18 C 3.660008 4.401073 5.861167 4.259254 2.213813 19 C 4.436981 4.368962 2.443194 4.849793 5.816367 20 C 4.712588 4.803900 2.431752 4.633063 6.126364 21 C 4.793265 2.523242 3.432192 5.994420 5.377005 22 C 3.901931 4.473833 6.137234 4.769724 2.429266 23 C 5.049947 5.066275 2.783863 5.155741 6.497179 24 C 4.919921 5.544823 6.994132 5.289981 3.574091 25 C 5.581894 3.464060 3.998271 6.491639 6.157174 26 C 6.148157 6.641984 8.275859 6.582206 4.716050 27 C 5.193923 5.856785 7.018452 5.293067 4.109247 28 C 7.334853 7.787565 9.377963 7.640691 5.960128 29 C 6.552312 7.127309 8.284425 6.557490 5.490955 30 C 7.512507 8.004023 9.386105 7.633866 6.288033 31 C 8.884214 9.333593 10.683973 8.931739 7.696453 32 H 1.090410 2.802034 2.632181 2.152568 2.108892 33 H 2.846996 1.088497 3.443980 4.169453 2.625631 34 H 2.715794 1.085477 2.893245 4.193735 3.015361 35 H 2.153254 4.161432 3.517025 1.086995 2.720450 36 H 2.163790 4.222167 2.678622 1.088683 3.432373 37 H 2.157602 4.687470 3.994298 1.088448 2.727164 38 H 3.217883 2.428081 2.676730 3.756311 3.736718 39 H 3.718469 3.897174 2.125198 3.561224 4.885829 40 H 5.153877 5.039867 3.415772 5.640477 6.466073 41 H 5.587764 5.716839 3.414000 5.323782 6.974830 42 H 4.944724 2.859080 3.758422 6.230466 5.516978 43 H 4.933375 5.329905 7.130595 5.814584 3.485183 44 H 6.436077 4.443705 4.779870 7.212158 7.011221 45 H 6.334662 6.773212 8.533448 6.910974 4.843341 46 H 4.540149 5.301779 6.187194 4.506277 3.702328 47 H 8.272178 8.666201 10.353239 8.623814 6.853527 48 H 7.012333 7.592196 8.541539 6.864672 6.119757 16 17 18 19 20 16 C 0.000000 17 C 2.366274 0.000000 18 C 6.619034 6.743656 0.000000 19 C 1.380350 2.780327 7.973318 0.000000 20 C 2.749455 1.388173 8.081403 2.420981 0.000000 21 C 3.410949 4.182109 6.837008 4.138415 4.803954 22 C 6.631847 7.218652 1.368581 7.985826 8.492444 23 C 2.357773 2.379777 8.595398 1.383271 1.382082 24 C 7.888218 7.715414 1.466497 9.231530 9.083699 25 C 4.525841 4.135298 7.347752 5.119610 4.765888 26 C 9.090141 9.062556 2.502853 10.451071 10.430071 27 C 8.092454 7.500856 2.474475 9.379747 8.865025 28 C 10.282507 10.052040 3.768516 11.633364 11.429457 29 C 9.408349 8.663607 3.750611 10.677092 10.014771 30 C 10.429853 9.878065 4.258802 11.740749 11.245820 31 C 11.772762 11.092744 5.685459 13.067608 12.448324 32 H 2.762512 3.831069 4.305352 3.980806 4.797322 33 H 4.117830 4.453438 3.631475 5.440120 5.703983 34 H 2.948165 4.200712 4.651660 4.234450 5.202655 35 H 4.557486 3.782318 4.045260 5.572657 4.940357 36 H 3.380819 2.936855 5.318460 4.155766 3.786754 37 H 4.559819 4.568877 4.300744 5.513340 5.517289 38 H 3.949194 2.842183 4.895813 4.994588 4.150749 39 H 3.343331 1.079621 6.517611 3.859906 2.142434 40 H 2.146503 3.859161 8.638092 1.078887 3.402940 41 H 3.828933 2.159408 8.837483 3.391526 1.079593 42 H 3.353575 4.695466 7.066284 4.017772 5.210557 43 H 7.544201 8.250284 2.210310 8.889867 9.512500 44 H 5.393349 4.648207 8.085639 5.858481 5.160363 45 H 9.206116 9.448420 2.733132 10.574064 10.794103 46 H 7.339171 6.553565 2.660361 8.577797 7.902014 47 H 11.206778 11.074432 4.640878 12.568394 12.452192 48 H 9.751123 8.751576 4.615184 10.961425 10.064453 21 22 23 24 25 21 C 0.000000 22 C 6.794586 0.000000 23 C 4.761425 8.801129 0.000000 24 C 7.897001 2.531792 9.738291 0.000000 25 C 2.087192 7.657334 5.202123 8.123201 0.000000 26 C 8.912052 3.017736 11.033347 1.399114 9.211181 27 C 8.142987 3.764975 9.692644 1.398731 8.033587 28 C 9.995628 4.397475 12.129861 2.417564 10.092365 29 C 9.314063 4.943838 10.918876 2.418326 9.025841 30 C 10.182074 5.202124 12.082433 2.792498 10.011557 31 C 11.437447 6.605329 13.347387 4.219174 11.125022 32 H 4.767326 4.221242 4.829637 5.677526 5.908298 33 H 3.238240 3.781103 6.088280 4.662742 3.880067 34 H 2.642303 4.406638 5.187401 5.938131 4.126742 35 H 6.316206 4.846666 5.701292 4.826435 6.494259 36 H 5.972405 5.788616 4.296455 6.344347 6.424826 37 H 6.863798 4.692709 5.909486 5.329460 7.510084 38 H 3.744394 5.590550 5.040063 5.600099 3.221370 39 H 4.667905 7.183008 3.362953 7.319141 4.212916 40 H 4.590194 8.503085 2.156423 9.959867 5.817811 41 H 5.634972 9.354037 2.137044 9.740905 5.273586 42 H 1.077114 6.822614 4.896023 8.239070 3.143602 43 H 7.510557 1.076283 9.768497 2.937854 8.441196 44 H 3.128074 8.504513 5.727128 8.733187 1.077064 45 H 8.999905 2.719123 11.276568 2.156636 9.517216 46 H 7.567322 4.027407 8.792792 2.139492 7.356055 47 H 10.826205 5.055286 13.115515 3.397026 10.980640 48 H 9.688361 5.882222 11.070252 3.398094 9.187915 26 27 28 29 30 26 C 0.000000 27 C 2.409095 0.000000 28 C 1.381126 2.782172 0.000000 29 C 2.782993 1.382010 2.421670 0.000000 30 C 2.404924 2.404244 1.399017 1.397783 0.000000 31 C 3.708784 3.708928 2.447011 2.446681 1.426677 32 H 6.798922 6.118389 8.060084 7.492802 8.367518 33 H 5.702963 5.017615 6.813002 6.248801 7.052815 34 H 6.926369 6.457388 8.164209 7.769394 8.540775 35 H 6.178780 4.575771 7.104296 5.757534 6.927790 36 H 7.654324 6.268990 8.695247 7.498576 8.630898 37 H 6.517426 5.458523 7.590759 6.699218 7.673541 38 H 6.893371 5.306204 7.759669 6.384633 7.541405 39 H 8.694883 6.927020 9.576573 7.997754 9.270383 40 H 11.122668 10.213504 12.353340 11.538141 12.548135 41 H 11.112812 9.389169 12.037409 10.459199 11.743948 42 H 9.189175 8.638990 10.351600 9.865130 10.663648 43 H 2.908084 4.307777 4.241074 5.305480 5.281290 44 H 9.823963 8.504174 10.603835 9.388801 10.407397 45 H 1.080621 3.394007 2.125333 3.863551 3.378814 46 H 3.383140 1.079584 3.861669 2.140834 3.386958 47 H 2.140117 3.862378 1.080218 3.399824 2.152151 48 H 3.863337 2.141622 3.399978 1.080356 2.150882 31 32 33 34 35 31 C 0.000000 32 H 9.764246 0.000000 33 H 8.371129 3.318626 0.000000 34 H 9.910803 2.561179 1.772613 0.000000 35 H 8.163239 3.051395 4.246437 4.686718 0.000000 36 H 9.900104 2.502384 4.719997 4.512771 1.770725 37 H 8.970853 2.478118 4.894918 4.821611 1.768287 38 H 8.714340 4.021780 2.545182 3.482324 3.454638 39 H 10.416935 4.278813 4.487999 4.651797 3.448867 40 H 13.901428 4.516182 6.118423 4.701593 6.455628 41 H 12.881967 5.766363 6.551580 6.204081 5.486739 42 H 11.964982 4.685949 3.630208 2.540511 6.708263 43 H 6.614180 5.154576 4.596356 5.166514 5.904798 44 H 11.433637 6.842564 4.767269 5.174721 7.103011 45 H 4.570259 6.834460 5.858451 6.893828 6.665221 46 H 4.584524 5.546376 4.580584 6.000837 3.685633 47 H 2.667771 8.937531 7.673757 8.976808 8.131882 48 H 2.667351 8.015419 6.768735 8.332183 5.953016 36 37 38 39 40 36 H 0.000000 37 H 1.767678 0.000000 38 H 3.935559 4.792842 0.000000 39 H 3.062278 4.609425 2.380731 0.000000 40 H 4.977122 6.181369 5.966349 4.938713 0.000000 41 H 4.436848 6.201847 4.705441 2.493247 4.286163 42 H 6.206878 6.988938 4.556943 5.337520 4.234206 43 H 6.830284 5.665709 6.565646 8.234461 9.341332 44 H 7.102165 8.264602 3.738222 4.568629 6.585419 45 H 7.989935 6.770234 7.381684 9.192344 11.158624 46 H 5.410890 4.802436 4.451686 5.925624 9.461390 47 H 9.690559 8.521905 8.767127 10.624949 13.251743 48 H 7.718413 7.075184 6.510551 7.982199 11.878153 41 42 43 44 45 41 H 0.000000 42 H 6.127805 0.000000 43 H 10.392916 7.469107 0.000000 44 H 5.467766 4.156336 9.292060 0.000000 45 H 11.550228 9.157781 2.244030 10.207090 0.000000 46 H 8.379035 8.122465 4.776646 7.799288 4.282110 47 H 13.082078 11.137360 4.688561 11.499683 2.448234 48 H 10.402871 10.324398 6.323718 9.442932 4.943874 46 47 48 46 H 0.000000 47 H 4.941885 0.000000 48 H 2.473587 4.291381 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900902 0.0620265 0.0603177 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3733261254 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3335102412 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125083.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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 759. Iteration 1 A*A^-1 deviation from orthogonality is 5.77D-15 for 3632 238. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 759. Iteration 1 A^-1*A deviation from orthogonality is 3.34D-15 for 1457 486. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55927188 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 0.000000656 -0.000003016 -0.000001892 2 9 0.000000406 -0.000003350 -0.000000760 3 9 0.000000086 0.000000023 -0.000000554 4 8 -0.000000285 0.000001413 0.000000649 5 7 -0.000000309 -0.000001926 0.000002932 6 7 0.000000338 0.000000249 -0.000001461 7 7 -0.000001070 -0.000000238 0.000004059 8 7 -0.000001013 -0.000001977 0.000004847 9 7 -0.000000359 0.000004741 0.000000369 10 6 -0.000000032 -0.000000251 0.000000121 11 6 0.000000471 -0.000000725 -0.000001876 12 6 -0.000000135 -0.000001860 0.000001333 13 6 0.000000126 -0.000000205 -0.000000048 14 6 0.000000581 0.000001069 -0.000003026 15 6 0.000000403 -0.000001225 -0.000001794 16 6 0.000000245 -0.000001661 -0.000000698 17 6 -0.000000142 0.000001409 0.000000145 18 6 0.000000435 -0.000000545 -0.000001292 19 6 0.000000152 -0.000001694 -0.000000797 20 6 -0.000000097 0.000001519 0.000000015 21 6 -0.000000523 -0.000002855 0.000003569 22 6 0.000000518 -0.000002677 -0.000001786 23 6 0.000000179 -0.000000068 -0.000000205 24 6 0.000000027 0.000000514 -0.000001036 25 6 -0.000001050 -0.000000441 0.000005221 26 6 0.000000193 -0.000000231 -0.000001047 27 6 -0.000000061 0.000002296 -0.000000372 28 6 0.000000161 0.000000899 -0.000000743 29 6 -0.000000195 0.000003459 -0.000000310 30 6 -0.000000104 0.000002649 -0.000000127 31 6 -0.000000289 0.000004008 0.000000048 32 1 0.000000643 -0.000001791 -0.000002366 33 1 -0.000000252 -0.000001637 0.000001630 34 1 0.000000065 -0.000003155 0.000000833 35 1 0.000000423 0.000002196 -0.000002620 36 1 0.000000600 0.000001331 -0.000003191 37 1 0.000000915 0.000000706 -0.000004427 38 1 -0.000000484 0.000001430 0.000001880 39 1 -0.000000267 0.000002614 0.000000444 40 1 0.000000440 -0.000002897 -0.000001021 41 1 -0.000000228 0.000002769 0.000000237 42 1 -0.000000412 -0.000004273 0.000003155 43 1 0.000000560 -0.000003459 -0.000001703 44 1 -0.000001386 0.000000431 0.000006238 45 1 0.000000403 -0.000001638 -0.000001335 46 1 -0.000000100 0.000002875 -0.000000582 47 1 0.000000109 0.000000325 -0.000000735 48 1 -0.000000342 0.000004871 0.000000077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006238 RMS 0.000001822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000257 RMS 0.000000053 Search for a local minimum. Step number 137 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 137 DE= 2.27D-11 DEPred=-1.35D-11 R=-1.68D+00 Trust test=-1.68D+00 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 Eigenvalues --- 0.00126 0.00306 0.00344 0.00387 0.00638 Eigenvalues --- 0.00868 0.00988 0.01310 0.01502 0.01607 Eigenvalues --- 0.01813 0.01876 0.01977 0.02123 0.02134 Eigenvalues --- 0.02181 0.02187 0.02202 0.02233 0.02238 Eigenvalues --- 0.02245 0.02252 0.02256 0.02287 0.02299 Eigenvalues --- 0.02308 0.02317 0.02321 0.02335 0.02515 Eigenvalues --- 0.02547 0.02669 0.03242 0.03330 0.04063 Eigenvalues --- 0.04783 0.04960 0.05239 0.05476 0.05671 Eigenvalues --- 0.05744 0.05760 0.06049 0.06625 0.06822 Eigenvalues --- 0.07599 0.08355 0.08612 0.09401 0.12496 Eigenvalues --- 0.14582 0.15323 0.15499 0.15991 0.15997 Eigenvalues --- 0.16000 0.16004 0.16007 0.16016 0.16023 Eigenvalues --- 0.16027 0.16081 0.16112 0.16591 0.17423 Eigenvalues --- 0.18146 0.20153 0.20689 0.21856 0.22190 Eigenvalues --- 0.22417 0.22814 0.23138 0.23990 0.24125 Eigenvalues --- 0.24287 0.24739 0.24809 0.24974 0.25059 Eigenvalues --- 0.25245 0.25898 0.26757 0.27123 0.28000 Eigenvalues --- 0.28690 0.29508 0.30093 0.30839 0.32394 Eigenvalues --- 0.33315 0.33824 0.34246 0.34812 0.34972 Eigenvalues --- 0.35037 0.35059 0.35367 0.35551 0.35886 Eigenvalues --- 0.35940 0.35949 0.36000 0.36028 0.36068 Eigenvalues --- 0.36153 0.36387 0.36525 0.36555 0.37070 Eigenvalues --- 0.37583 0.41806 0.42511 0.42752 0.43109 Eigenvalues --- 0.43554 0.44859 0.45487 0.46501 0.47046 Eigenvalues --- 0.47292 0.47533 0.48047 0.48336 0.48462 Eigenvalues --- 0.48700 0.49898 0.50500 0.51439 0.52873 Eigenvalues --- 0.53526 0.53930 0.56300 0.57038 0.62000 Eigenvalues --- 0.65259 0.66775 1.28772 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-4.02898387D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.26159946D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004586 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29424 0.00000 0.00000 0.00000 0.00000 3.29424 R2 3.23197 -0.00000 0.00000 -0.00000 -0.00000 3.23197 R3 2.55482 0.00000 0.00000 0.00000 0.00000 2.55482 R4 2.53272 0.00000 0.00000 0.00000 0.00000 2.53272 R5 2.65782 -0.00000 0.00000 0.00000 0.00000 2.65782 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55153 -0.00000 0.00000 0.00000 0.00000 2.55153 R8 2.73095 0.00000 0.00000 0.00000 0.00000 2.73095 R9 2.53005 0.00000 0.00000 -0.00000 -0.00000 2.53005 R10 2.44772 0.00000 0.00000 -0.00000 -0.00000 2.44772 R11 2.59991 -0.00000 0.00000 -0.00000 -0.00000 2.59991 R12 2.49500 -0.00000 0.00000 -0.00000 -0.00000 2.49500 R13 2.49655 0.00000 0.00000 0.00000 0.00000 2.49655 R14 2.55513 -0.00000 0.00000 -0.00000 -0.00000 2.55513 R15 2.19128 0.00000 0.00000 0.00000 0.00000 2.19128 R16 2.93565 -0.00000 0.00000 0.00000 0.00000 2.93565 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88452 -0.00000 0.00000 -0.00000 -0.00000 2.88452 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83490 -0.00000 0.00000 -0.00000 -0.00000 2.83490 R21 2.06058 -0.00000 0.00000 0.00000 0.00000 2.06058 R22 2.05696 -0.00000 0.00000 -0.00000 -0.00000 2.05696 R23 2.05125 0.00000 0.00000 0.00000 0.00000 2.05125 R24 2.62683 -0.00000 0.00000 -0.00000 -0.00000 2.62683 R25 2.63089 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05731 -0.00000 0.00000 -0.00000 -0.00000 2.05731 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62327 -0.00000 0.00000 -0.00000 -0.00000 2.62327 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58624 -0.00000 0.00000 -0.00000 -0.00000 2.58624 R33 2.77128 -0.00000 0.00000 -0.00000 -0.00000 2.77128 R34 2.61400 -0.00000 0.00000 -0.00000 -0.00000 2.61400 R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 -0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64394 -0.00000 0.00000 -0.00000 -0.00000 2.64394 R41 2.64322 -0.00000 0.00000 -0.00000 -0.00000 2.64322 R42 2.03536 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60995 0.00000 0.00000 0.00000 0.00000 2.60995 R44 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R45 2.61162 0.00000 0.00000 0.00000 0.00000 2.61162 R46 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R47 2.64376 -0.00000 0.00000 -0.00000 -0.00000 2.64376 R48 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64143 0.00000 0.00000 0.00000 0.00000 2.64143 R50 2.04158 0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69603 0.00000 0.00000 0.00000 0.00000 2.69603 A1 1.56030 -0.00000 0.00000 -0.00000 -0.00000 1.56030 A2 1.86446 0.00000 0.00000 0.00000 0.00000 1.86446 A3 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A4 1.91283 -0.00000 0.00000 -0.00000 -0.00000 1.91283 A5 2.26839 0.00000 0.00000 0.00000 0.00000 2.26839 A6 1.95332 -0.00000 0.00000 -0.00000 -0.00000 1.95332 A7 1.79044 0.00000 0.00000 0.00000 0.00000 1.79044 A8 1.79170 -0.00000 0.00000 -0.00000 -0.00000 1.79170 A9 1.87202 -0.00000 0.00000 0.00000 0.00000 1.87202 A10 1.89700 -0.00000 0.00000 -0.00000 -0.00000 1.89700 A11 1.92941 0.00000 0.00000 -0.00000 -0.00000 1.92941 A12 1.92145 0.00000 0.00000 0.00000 0.00000 1.92145 A13 1.91215 -0.00000 0.00000 0.00000 0.00000 1.91215 A14 1.93090 -0.00000 0.00000 0.00000 0.00000 1.93090 A15 1.93901 -0.00000 0.00000 0.00000 0.00000 1.93901 A16 1.94823 0.00000 0.00000 -0.00000 -0.00000 1.94823 A17 1.85396 0.00000 0.00000 0.00000 0.00000 1.85396 A18 1.92368 -0.00000 0.00000 -0.00000 -0.00000 1.92368 A19 1.91271 0.00000 0.00000 0.00000 0.00000 1.91271 A20 1.88398 -0.00000 0.00000 0.00000 0.00000 1.88398 A21 1.92838 -0.00000 0.00000 -0.00000 -0.00000 1.92838 A22 1.90165 0.00000 0.00000 -0.00000 -0.00000 1.90165 A23 1.88102 0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89118 0.00000 0.00000 -0.00000 -0.00000 1.89118 A25 1.95426 0.00000 0.00000 0.00000 0.00000 1.95426 A26 1.90677 -0.00000 0.00000 0.00000 0.00000 1.90677 A27 2.13823 0.00000 0.00000 0.00000 0.00000 2.13823 A28 2.11114 -0.00000 0.00000 -0.00000 -0.00000 2.11114 A29 2.03381 -0.00000 0.00000 -0.00000 -0.00000 2.03381 A30 1.91715 0.00000 0.00000 0.00000 0.00000 1.91715 A31 1.93000 0.00000 0.00000 0.00000 0.00000 1.93000 A32 1.92166 0.00000 0.00000 0.00000 0.00000 1.92166 A33 1.90157 -0.00000 0.00000 -0.00000 -0.00000 1.90157 A34 1.89802 -0.00000 0.00000 -0.00000 -0.00000 1.89802 A35 1.89490 -0.00000 0.00000 -0.00000 -0.00000 1.89490 A36 1.98687 0.00000 0.00000 0.00000 0.00000 1.98687 A37 2.11705 -0.00000 0.00000 0.00000 0.00000 2.11705 A38 2.17925 -0.00000 0.00000 -0.00000 -0.00000 2.17925 A39 2.07531 -0.00000 0.00000 -0.00000 -0.00000 2.07531 A40 2.04814 -0.00000 0.00000 -0.00000 -0.00000 2.04814 A41 2.15970 0.00000 0.00000 0.00000 0.00000 2.15970 A42 2.12927 -0.00000 0.00000 -0.00000 -0.00000 2.12927 A43 2.06000 0.00000 0.00000 0.00000 0.00000 2.06000 A44 2.09390 -0.00000 0.00000 0.00000 0.00000 2.09390 A45 2.00005 0.00000 0.00000 0.00000 0.00000 2.00005 A46 2.07569 -0.00000 0.00000 -0.00000 -0.00000 2.07569 A47 2.20744 0.00000 0.00000 0.00000 0.00000 2.20744 A48 2.04397 -0.00000 0.00000 -0.00000 -0.00000 2.04397 A49 2.11345 -0.00000 0.00000 -0.00000 -0.00000 2.11345 A50 2.12576 0.00000 0.00000 0.00000 0.00000 2.12576 A51 2.06680 0.00000 0.00000 0.00000 0.00000 2.06680 A52 2.12230 -0.00000 0.00000 -0.00000 -0.00000 2.12230 A53 2.09408 0.00000 0.00000 -0.00000 -0.00000 2.09408 A54 1.92593 0.00000 0.00000 0.00000 0.00000 1.92593 A55 2.14137 -0.00000 0.00000 -0.00000 -0.00000 2.14137 A56 2.21587 0.00000 0.00000 0.00000 0.00000 2.21587 A57 1.92422 0.00000 0.00000 0.00000 0.00000 1.92422 A58 2.10744 -0.00000 0.00000 0.00000 0.00000 2.10744 A59 2.25153 -0.00000 0.00000 -0.00000 -0.00000 2.25153 A60 2.06725 0.00000 0.00000 0.00000 0.00000 2.06725 A61 2.08313 -0.00000 0.00000 -0.00000 -0.00000 2.08313 A62 2.13281 0.00000 0.00000 0.00000 0.00000 2.13281 A63 2.12401 0.00000 0.00000 0.00000 0.00000 2.12401 A64 2.08450 -0.00000 0.00000 -0.00000 -0.00000 2.08449 A65 2.07468 0.00000 0.00000 0.00000 0.00000 2.07468 A66 2.00367 -0.00000 0.00000 -0.00000 -0.00000 2.00367 A67 2.12316 0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15634 -0.00000 0.00000 -0.00000 -0.00000 2.15634 A69 2.10856 0.00000 0.00000 -0.00000 -0.00000 2.10856 A70 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A71 2.07490 -0.00000 0.00000 0.00000 0.00000 2.07490 A72 2.10904 0.00000 0.00000 -0.00000 -0.00000 2.10904 A73 2.07365 0.00000 0.00000 -0.00000 -0.00000 2.07365 A74 2.10049 -0.00000 0.00000 0.00000 0.00000 2.10049 A75 2.09042 -0.00000 0.00000 -0.00000 -0.00000 2.09042 A76 2.09975 0.00000 0.00000 0.00000 0.00000 2.09975 A77 2.09302 0.00000 0.00000 0.00000 0.00000 2.09302 A78 2.08988 -0.00000 0.00000 -0.00000 -0.00000 2.08988 A79 2.10073 0.00000 0.00000 0.00000 0.00000 2.10073 A80 2.09257 0.00000 0.00000 -0.00000 -0.00000 2.09257 A81 2.09378 -0.00000 0.00000 0.00000 0.00000 2.09378 A82 2.09418 0.00000 0.00000 -0.00000 -0.00000 2.09418 A83 2.09522 -0.00000 0.00000 -0.00000 -0.00000 2.09522 A84 3.14185 -0.00000 0.00000 -0.00000 -0.00000 3.14185 A85 3.14201 0.00000 0.00000 0.00000 0.00000 3.14202 D1 0.00568 -0.00000 0.00000 -0.00001 -0.00001 0.00567 D2 -3.13055 -0.00000 0.00000 -0.00001 -0.00001 -3.13056 D3 -0.00498 0.00000 0.00000 0.00001 0.00001 -0.00497 D4 3.13799 0.00000 0.00000 -0.00000 -0.00000 3.13799 D5 -2.88983 -0.00000 0.00000 0.00000 0.00000 -2.88983 D6 -0.81287 0.00000 0.00000 0.00000 0.00000 -0.81287 D7 1.30954 0.00000 0.00000 0.00000 0.00000 1.30954 D8 3.02678 0.00000 0.00000 0.00000 0.00000 3.02678 D9 0.01445 0.00000 0.00000 0.00000 0.00000 0.01445 D10 -1.01135 0.00000 0.00000 -0.00000 -0.00000 -1.01136 D11 1.06446 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-0.00000 0.00000 -0.00000 -0.00000 -0.00120 D121 0.00059 -0.00000 0.00000 0.00000 0.00000 0.00059 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D124 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000306 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-1.781021D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746896 -1.564128 2.599608 2 9 0 -3.557592 -0.955804 1.729738 3 9 0 -6.923192 -0.957236 -1.512985 4 8 0 -0.782837 0.323476 -1.210052 5 7 0 -2.190901 1.985917 0.815878 6 7 0 1.565309 -1.041174 0.233485 7 7 0 -1.983112 2.729345 -0.291917 8 7 0 -3.806826 3.454480 0.811432 9 7 0 8.667529 0.760225 -1.745547 10 6 0 -1.504054 -0.181389 -0.113202 11 6 0 -0.862954 -1.542768 0.272727 12 6 0 -1.381218 0.814034 1.059958 13 6 0 -2.968622 -0.393991 -0.487099 14 6 0 -0.774574 -2.470503 -0.935670 15 6 0 0.493555 -1.360722 0.886915 16 6 0 -3.929622 -0.773396 0.442844 17 6 0 -3.407211 -0.212906 -1.795949 18 6 0 2.658498 -0.932431 1.061724 19 6 0 -5.260531 -0.969393 0.133598 20 6 0 -4.733923 -0.399053 -2.159553 21 6 0 -3.286715 2.421443 1.449925 22 6 0 2.399192 -1.179556 2.382595 23 6 0 -5.637086 -0.774510 -1.183090 24 6 0 3.955955 -0.572925 0.480370 25 6 0 -2.977221 3.597038 -0.246707 26 6 0 5.120947 -0.527828 1.253857 27 6 0 4.037526 -0.266509 -0.881945 28 6 0 6.333098 -0.184623 0.687808 29 6 0 5.244970 0.077314 -1.459714 30 6 0 6.401461 0.120428 -0.675833 31 6 0 7.651547 0.473559 -1.265740 32 1 0 -1.516167 -1.984539 1.025817 33 1 0 -0.338948 1.115956 1.145649 34 1 0 -1.705547 0.376918 1.999106 35 1 0 -0.101743 -2.047481 -1.677228 36 1 0 -1.756315 -2.606980 -1.385992 37 1 0 -0.393780 -3.444138 -0.632765 38 1 0 -1.027180 1.259507 -1.300505 39 1 0 -2.679509 0.075277 -2.539577 40 1 0 -5.971724 -1.259386 0.891296 41 1 0 -5.066853 -0.257702 -3.176754 42 1 0 -3.654087 1.967724 2.355105 43 1 0 3.073916 -1.158351 3.220857 44 1 0 -3.099279 4.356411 -1.000710 45 1 0 5.085785 -0.767029 2.307085 46 1 0 3.137983 -0.301435 -1.477853 47 1 0 7.227710 -0.153443 1.292430 48 1 0 5.299049 0.313093 -2.512640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433435 0.000000 3 F 8.724219 4.673598 0.000000 4 O 4.518478 4.240069 6.279805 0.000000 5 N 4.941170 3.369971 6.039895 2.975021 0.000000 6 N 2.557699 5.337619 8.666710 3.075688 4.859175 7 N 5.852159 4.488474 6.283811 2.841098 1.350211 8 N 7.008593 4.511763 5.880297 4.799385 2.183554 9 N 9.328420 12.824817 15.686757 9.475596 11.223579 10 C 3.786566 2.865861 5.650521 1.406457 2.456047 11 C 2.829567 3.119051 6.344927 2.384936 3.809210 12 C 3.543310 2.884014 6.361675 2.398260 1.445155 13 C 4.970116 2.361542 4.124113 2.411447 2.822510 14 C 3.954058 4.140519 6.358362 2.807431 4.993354 15 C 1.743236 4.157656 7.805797 2.977075 4.290845 16 C 5.210250 1.351953 3.580576 3.719872 3.282700 17 C 6.197042 3.606241 3.605027 2.741955 3.624344 18 C 2.533447 6.251925 9.921619 4.310575 5.665145 19 C 6.521050 2.334063 2.340048 4.850428 4.315321 20 C 7.351625 4.101257 2.350004 4.127309 4.583474 21 C 5.785893 3.399628 5.780855 4.212641 1.338844 22 C 1.710285 5.996629 10.106029 5.029069 5.791700 23 C 7.462407 3.583536 1.340257 4.976950 4.846857 24 C 3.971362 7.626330 11.066934 5.110501 6.666640 25 C 6.971958 4.997153 6.157562 4.057039 2.084010 26 C 4.692258 8.702107 12.365318 6.453699 7.744280 27 C 4.963192 8.061131 11.000575 4.867406 6.837349 28 C 6.063305 9.975273 13.459927 7.382179 8.796943 29 C 6.277348 9.419396 12.212179 6.037995 8.007076 30 C 6.748359 10.301833 13.394348 7.206994 8.918180 31 C 8.171126 11.690199 14.646888 8.435904 10.173208 32 H 2.788372 2.391906 6.061088 3.296030 4.032848 33 H 3.236650 3.872081 7.397211 2.524755 2.072514 34 H 3.184766 2.297559 6.429508 3.339603 2.055353 35 H 4.386929 4.974140 6.909977 2.510693 5.181550 36 H 4.820644 3.959640 5.425348 3.092925 5.111928 37 H 3.909452 4.667218 7.042207 3.831388 5.900314 38 H 5.131388 4.526915 6.302543 0.971617 2.522102 39 H 6.390550 4.478974 4.486515 2.329507 3.892090 40 H 6.939095 2.573554 2.603297 5.817702 4.983202 41 H 8.298963 5.180626 2.589107 4.749576 5.407961 42 H 5.648221 2.991223 5.848467 4.863946 2.123785 43 H 2.442464 6.800100 11.063087 6.058326 6.587006 44 H 7.925158 5.990411 6.566550 4.655566 3.121600 45 H 4.421187 8.664694 12.603359 6.928216 7.921652 46 H 4.892584 7.453023 10.082587 3.979330 6.236200 47 H 6.760155 10.823943 14.448684 8.405875 9.670274 48 H 7.097967 9.901917 12.328675 6.219822 8.365210 6 7 8 9 10 6 N 0.000000 7 N 5.204243 0.000000 8 N 7.028852 2.251474 0.000000 9 N 7.589672 10.928249 13.015632 0.000000 10 C 3.206308 2.955302 4.401960 10.344675 0.000000 11 C 2.479839 4.452474 5.824867 10.010360 1.553481 12 C 3.578670 2.420384 3.594064 10.433172 1.543457 13 C 4.636229 3.280938 4.147228 11.760779 1.526420 14 C 2.980765 5.377118 6.881303 10.012333 2.539416 15 C 1.295276 4.924650 6.456404 8.845458 2.526164 16 C 5.505434 4.074061 4.245689 12.877471 2.557936 17 C 5.434205 3.598195 4.517504 12.113995 2.540597 18 C 1.375815 6.065104 7.817164 6.845020 4.389915 19 C 6.826949 4.960162 4.705674 14.160284 3.846164 20 C 6.768994 4.565293 4.953381 13.457869 3.829750 21 C 6.083714 2.197315 1.321118 12.484976 3.520792 22 C 2.309369 6.452683 7.903006 7.752184 4.739270 23 C 7.345222 5.140303 5.021187 14.397700 4.310267 24 C 2.448550 6.839147 8.751593 5.378747 5.506118 25 C 6.509852 1.320299 1.352119 12.078669 4.057655 26 C 3.734601 7.966571 9.785686 4.820140 6.773442 27 C 2.820664 6.750656 8.845742 4.820469 5.595295 28 C 4.865377 8.866251 10.773876 3.501932 7.877981 29 C 4.202123 7.787309 9.924635 3.501711 6.886897 30 C 5.056139 8.789476 10.841447 2.586251 7.931256 31 C 6.448595 9.943016 12.020602 1.159574 9.251073 32 H 3.318618 4.916824 5.905591 10.905130 2.132806 33 H 3.018517 2.715308 4.196019 9.465843 2.150647 34 H 3.978304 3.295412 3.911180 11.034947 2.194118 35 H 2.728102 5.317584 7.084677 9.208040 2.809796 36 H 4.013433 5.452046 6.765690 10.960104 2.750840 37 H 3.219108 6.383889 7.831061 10.050984 3.485424 38 H 3.790416 2.022741 4.123666 9.717753 1.926987 39 H 5.191803 3.546974 4.890717 11.395390 2.708296 40 H 7.568831 5.763591 5.187841 15.011312 4.704377 41 H 7.498609 5.172446 5.592280 13.846219 4.699437 42 H 6.387240 3.221637 2.148650 13.042071 3.915848 43 H 3.348734 7.281984 8.627175 7.722345 5.747018 44 H 7.239858 2.096559 2.144286 12.326601 4.891221 45 H 4.094963 8.303538 9.956739 5.620073 7.044625 46 H 2.439096 6.067758 8.220590 5.636902 4.839958 47 H 5.828569 9.780586 11.619357 3.483845 8.844224 48 H 4.828670 7.987475 10.189933 3.483535 7.230770 11 12 13 14 15 11 C 0.000000 12 C 2.538276 0.000000 13 C 2.516120 2.524393 0.000000 14 C 1.526016 3.890852 3.054008 0.000000 15 C 1.500162 2.876506 3.848267 2.482253 0.000000 16 C 3.166279 3.065147 1.390058 3.838593 4.484044 17 C 3.538530 3.649035 1.392207 3.573178 4.871470 18 C 3.660007 4.401073 5.861165 4.259252 2.213813 19 C 4.436981 4.368962 2.443194 4.849791 5.816368 20 C 4.712587 4.803901 2.431752 4.633059 6.126362 21 C 4.793264 2.523243 3.432188 5.994418 5.377006 22 C 3.901931 4.473843 6.137238 4.769719 2.429266 23 C 5.049946 5.066275 2.783863 5.155738 6.497179 24 C 4.919919 5.544817 6.994126 5.289980 3.574090 25 C 5.581895 3.464060 3.998272 6.491639 6.157173 26 C 6.148154 6.642013 8.275867 6.582187 4.716048 27 C 5.193920 5.856735 7.018424 5.293088 4.109245 28 C 7.334849 7.787585 9.377965 7.640676 5.960126 29 C 6.552309 7.127263 8.284396 6.557508 5.490953 30 C 7.512504 8.004008 9.386091 7.633866 6.288031 31 C 8.884210 9.333576 10.683957 8.931739 7.696451 32 H 1.090410 2.802033 2.632182 2.152568 2.108892 33 H 2.846996 1.088497 3.443979 4.169453 2.625631 34 H 2.715795 1.085477 2.893246 4.193736 3.015363 35 H 2.153254 4.161432 3.517021 1.086995 2.720450 36 H 2.163791 4.222168 2.678622 1.088683 3.432373 37 H 2.157602 4.687470 3.994299 1.088449 2.727162 38 H 3.217883 2.428081 2.676730 3.756313 3.736716 39 H 3.718467 3.897175 2.125198 3.561221 4.885825 40 H 5.153878 5.039867 3.415772 5.640476 6.466074 41 H 5.587762 5.716840 3.414000 5.323777 6.974827 42 H 4.944722 2.859080 3.758415 6.230461 5.516980 43 H 4.933376 5.329916 7.130600 5.814580 3.485183 44 H 6.436078 4.443706 4.779873 7.212159 7.011220 45 H 6.334657 6.773272 8.533469 6.910940 4.843338 46 H 4.540147 5.301692 6.187147 4.506320 3.702326 47 H 8.272174 8.666239 10.353250 8.623789 6.853525 48 H 7.012330 7.592125 8.541497 6.864702 6.119755 16 17 18 19 20 16 C 0.000000 17 C 2.366274 0.000000 18 C 6.619035 6.743651 0.000000 19 C 1.380351 2.780327 7.973319 0.000000 20 C 2.749455 1.388173 8.081399 2.420981 0.000000 21 C 3.410945 4.182106 6.837011 4.138411 4.803951 22 C 6.631854 7.218654 1.368580 7.985833 8.492446 23 C 2.357773 2.379777 8.595396 1.383271 1.382083 24 C 7.888215 7.715404 1.466496 9.231526 9.083690 25 C 4.525842 4.135301 7.347749 5.119613 4.765892 26 C 9.090151 9.062559 2.502853 10.451079 10.430073 27 C 8.092431 7.500825 2.474473 9.379725 8.864997 28 C 10.282513 10.052038 3.768516 11.633368 11.429453 29 C 9.408325 8.663574 3.750609 10.677069 10.014739 30 C 10.429843 9.878047 4.258801 11.740739 11.245802 31 C 11.772750 11.092722 5.685458 13.067595 12.448302 32 H 2.762515 3.831069 4.305352 3.980809 4.797322 33 H 4.117830 4.453438 3.631475 5.440120 5.703983 34 H 2.948166 4.200713 4.651663 4.234452 5.202657 35 H 4.557483 3.782311 4.045260 5.572653 4.940349 36 H 3.380818 2.936854 5.318459 4.155764 3.786752 37 H 4.559821 4.568875 4.300740 5.513342 5.517288 38 H 3.949193 2.842184 4.895808 4.994588 4.150750 39 H 3.343331 1.079621 6.517604 3.859906 2.142434 40 H 2.146503 3.859162 8.638094 1.078886 3.402940 41 H 3.828933 2.159408 8.837477 3.391526 1.079593 42 H 3.353566 4.695460 7.066290 4.017763 5.210549 43 H 7.544209 8.250286 2.210310 8.889876 9.512503 44 H 5.393351 4.648213 8.085634 5.858486 5.160370 45 H 9.206139 9.448435 2.733131 10.574084 10.794116 46 H 7.339132 6.553517 2.660359 8.577761 7.901971 47 H 11.206792 11.074437 4.640877 12.568406 12.452196 48 H 9.751087 8.751530 4.615183 10.961390 10.064410 21 22 23 24 25 21 C 0.000000 22 C 6.794601 0.000000 23 C 4.761421 8.801133 0.000000 24 C 7.896996 2.531792 9.738284 0.000000 25 C 2.087192 7.657343 5.202127 8.123187 0.000000 26 C 8.912094 3.017739 11.033351 1.399114 9.211218 27 C 8.142924 3.764972 9.692619 1.398731 8.033505 28 C 9.995658 4.397477 12.129861 2.417563 10.092389 29 C 9.313999 4.943836 10.918849 2.418325 9.025756 30 C 10.182055 5.202124 12.082418 2.792497 10.011525 31 C 11.437424 6.605329 13.347370 4.219174 11.124984 32 H 4.767325 4.221242 4.829639 5.677526 5.908300 33 H 3.238241 3.781114 6.088280 4.662736 3.880066 34 H 2.642305 4.406650 5.187403 5.938129 4.126743 35 H 6.316202 4.846663 5.701285 4.826434 6.494256 36 H 5.972402 5.788612 4.296452 6.344346 6.424829 37 H 6.863797 4.692699 5.909486 5.329459 7.510085 38 H 3.744390 5.590553 5.040063 5.600086 3.221367 39 H 4.667903 7.183008 3.362953 7.319129 4.212919 40 H 4.590190 8.503092 2.156423 9.959864 5.817813 41 H 5.634969 9.354037 2.137044 9.740893 5.273591 42 H 1.077114 6.822632 4.896014 8.239069 3.143603 43 H 7.510576 1.076283 9.768502 2.937854 8.441208 44 H 3.128074 8.504521 5.727135 8.733171 1.077063 45 H 8.999990 2.719129 11.276584 2.156636 9.517300 46 H 7.567212 4.027402 8.792754 2.139491 7.355919 47 H 10.826263 5.055289 13.115521 3.397025 10.980696 48 H 9.688261 5.882219 11.070213 3.398094 9.187785 26 27 28 29 30 26 C 0.000000 27 C 2.409095 0.000000 28 C 1.381126 2.782172 0.000000 29 C 2.782993 1.382010 2.421670 0.000000 30 C 2.404923 2.404244 1.399017 1.397784 0.000000 31 C 3.708784 3.708928 2.447011 2.446682 1.426677 32 H 6.798919 6.118390 8.060081 7.492802 8.367517 33 H 5.702998 5.017557 6.813026 6.248747 7.052800 34 H 6.926398 6.457348 8.164229 7.769356 8.540765 35 H 6.178762 4.575793 7.104281 5.757552 6.927790 36 H 7.654307 6.269008 8.695232 7.498591 8.630897 37 H 6.517394 5.458561 7.590734 6.699252 7.673544 38 H 6.893388 5.306144 7.759677 6.384575 7.541380 39 H 8.694884 6.926985 9.576568 7.997717 9.270361 40 H 11.122678 10.213484 12.353346 11.538121 12.548126 41 H 11.112810 9.389139 12.037402 10.459166 11.743926 42 H 9.189219 8.638935 10.351634 9.865075 10.663635 43 H 2.908089 4.307774 4.241079 5.305478 5.281290 44 H 9.824000 8.504086 10.603858 9.388708 10.407360 45 H 1.080621 3.394007 2.125333 3.863552 3.378814 46 H 3.383140 1.079585 3.861669 2.140835 3.386959 47 H 2.140117 3.862378 1.080218 3.399824 2.152151 48 H 3.863337 2.141622 3.399978 1.080356 2.150882 31 32 33 34 35 31 C 0.000000 32 H 9.764244 0.000000 33 H 8.371110 3.318625 0.000000 34 H 9.910791 2.561179 1.772614 0.000000 35 H 8.163239 3.051395 4.246438 4.686719 0.000000 36 H 9.900104 2.502384 4.719999 4.512772 1.770725 37 H 8.970858 2.478119 4.894917 4.821612 1.768287 38 H 8.714312 4.021780 2.545180 3.482324 3.454637 39 H 10.416910 4.278813 4.487999 4.651799 3.448859 40 H 13.901417 4.516185 6.118423 4.701595 6.455624 41 H 12.881942 5.766363 6.551579 6.204084 5.486730 42 H 11.964966 4.685946 3.630211 2.540513 6.708258 43 H 6.614181 5.154576 4.596368 5.166527 5.904795 44 H 11.433593 6.842566 4.767267 5.174723 7.103008 45 H 4.570259 6.834453 5.858523 6.893886 6.665190 46 H 4.584525 5.546379 4.580482 6.000766 3.685682 47 H 2.667771 8.937527 7.673802 8.976846 8.131859 48 H 2.667351 8.015420 6.768654 8.332125 5.953047 36 37 38 39 40 36 H 0.000000 37 H 1.767678 0.000000 38 H 3.935564 4.792843 0.000000 39 H 3.062279 4.609422 2.380733 0.000000 40 H 4.977119 6.181371 5.966349 4.938713 0.000000 41 H 4.436846 6.201844 4.705442 2.493247 4.286163 42 H 6.206872 6.988935 4.556939 5.337515 4.234196 43 H 6.830280 5.665699 6.565649 8.234461 9.341342 44 H 7.102169 8.264603 3.738220 4.568634 6.585423 45 H 7.989904 6.770175 7.381727 9.192356 11.158646 46 H 5.410927 4.802510 4.451582 5.925571 9.461358 47 H 9.690536 8.521863 8.767152 10.624951 13.251757 48 H 7.718441 7.075239 6.510464 7.982147 11.878122 41 42 43 44 45 41 H 0.000000 42 H 6.127797 0.000000 43 H 10.392917 7.469129 0.000000 44 H 5.467774 4.156336 9.292070 0.000000 45 H 11.550237 9.157867 2.244043 10.207175 0.000000 46 H 8.378993 8.122368 4.776640 7.799143 4.282110 47 H 13.082078 11.137420 4.688569 11.499738 2.448235 48 H 10.402825 10.324310 6.323714 9.442789 4.943875 46 47 48 46 H 0.000000 47 H 4.941885 0.000000 48 H 2.473587 4.291381 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900894 0.0620267 0.0603178 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3739994528 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3341835604 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125083.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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2416. Iteration 1 A*A^-1 deviation from orthogonality is 3.05D-15 for 1329 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1627. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3632 238. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55927188 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 0.000000646 -0.000003527 -0.000002158 2 9 0.000000386 -0.000003301 -0.000000917 3 9 0.000000142 0.000000026 -0.000000492 4 8 -0.000000160 0.000001330 0.000000628 5 7 -0.000000800 -0.000001488 0.000003048 6 7 0.000000254 0.000000023 -0.000001313 7 7 -0.000000550 -0.000000108 0.000003755 8 7 -0.000000859 -0.000002428 0.000005351 9 7 -0.000000460 0.000004870 0.000000378 10 6 0.000000069 -0.000000327 -0.000000103 11 6 0.000000391 -0.000000485 -0.000001818 12 6 -0.000000186 -0.000001768 0.000001345 13 6 -0.000000062 -0.000000215 -0.000000219 14 6 0.000000616 0.000000952 -0.000003165 15 6 0.000000485 -0.000000854 -0.000001651 16 6 0.000000224 -0.000001803 -0.000000352 17 6 -0.000000110 0.000001407 0.000000164 18 6 0.000000207 -0.000000806 -0.000001430 19 6 0.000000396 -0.000001686 -0.000000575 20 6 -0.000000119 0.000001505 0.000000033 21 6 -0.000000688 -0.000002870 0.000003735 22 6 0.000000535 -0.000002276 -0.000001492 23 6 -0.000000015 -0.000000020 -0.000000619 24 6 0.000000365 0.000000463 -0.000000918 25 6 -0.000001108 -0.000000658 0.000005164 26 6 0.000000267 -0.000000186 -0.000001002 27 6 -0.000000002 0.000002350 -0.000000804 28 6 -0.000000002 0.000000879 -0.000000566 29 6 -0.000000182 0.000003418 -0.000000175 30 6 -0.000000163 0.000002816 -0.000000452 31 6 -0.000000215 0.000003728 0.000000096 32 1 0.000000621 -0.000001819 -0.000002383 33 1 -0.000000241 -0.000001616 0.000001670 34 1 0.000000014 -0.000003164 0.000000737 35 1 0.000000394 0.000002201 -0.000002549 36 1 0.000000594 0.000001343 -0.000003173 37 1 0.000000890 0.000000743 -0.000004412 38 1 -0.000000534 0.000001439 0.000001920 39 1 -0.000000284 0.000002600 0.000000501 40 1 0.000000378 -0.000002913 -0.000001006 41 1 -0.000000247 0.000002775 0.000000244 42 1 -0.000000346 -0.000004104 0.000002996 43 1 0.000000618 -0.000003361 -0.000001672 44 1 -0.000001339 0.000000452 0.000006164 45 1 0.000000397 -0.000001597 -0.000001363 46 1 -0.000000047 0.000002844 -0.000000518 47 1 0.000000163 0.000000368 -0.000000701 48 1 -0.000000335 0.000004845 0.000000074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006164 RMS 0.000001822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000324 RMS 0.000000063 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= -1.68D-11 DEPred=-1.78D-11 R= 9.45D-01 Trust test= 9.45D-01 RLast= 1.44D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00126 0.00306 0.00344 0.00387 0.00638 Eigenvalues --- 0.00868 0.00988 0.01310 0.01502 0.01607 Eigenvalues --- 0.01813 0.01876 0.01977 0.02123 0.02134 Eigenvalues --- 0.02181 0.02187 0.02202 0.02233 0.02238 Eigenvalues --- 0.02245 0.02252 0.02256 0.02287 0.02299 Eigenvalues --- 0.02308 0.02317 0.02321 0.02335 0.02515 Eigenvalues --- 0.02547 0.02669 0.03242 0.03330 0.04063 Eigenvalues --- 0.04783 0.04960 0.05239 0.05476 0.05671 Eigenvalues --- 0.05744 0.05760 0.06049 0.06625 0.06822 Eigenvalues --- 0.07599 0.08355 0.08612 0.09401 0.12496 Eigenvalues --- 0.14582 0.15323 0.15499 0.15991 0.15997 Eigenvalues --- 0.16000 0.16004 0.16007 0.16016 0.16023 Eigenvalues --- 0.16027 0.16081 0.16112 0.16591 0.17423 Eigenvalues --- 0.18146 0.20153 0.20689 0.21856 0.22190 Eigenvalues --- 0.22417 0.22814 0.23138 0.23990 0.24125 Eigenvalues --- 0.24287 0.24739 0.24809 0.24974 0.25059 Eigenvalues --- 0.25245 0.25898 0.26757 0.27123 0.28000 Eigenvalues --- 0.28690 0.29508 0.30093 0.30839 0.32394 Eigenvalues --- 0.33315 0.33824 0.34246 0.34812 0.34972 Eigenvalues --- 0.35037 0.35059 0.35367 0.35551 0.35886 Eigenvalues --- 0.35940 0.35949 0.36000 0.36028 0.36068 Eigenvalues --- 0.36153 0.36387 0.36525 0.36555 0.37070 Eigenvalues --- 0.37583 0.41806 0.42511 0.42752 0.43109 Eigenvalues --- 0.43554 0.44859 0.45487 0.46501 0.47046 Eigenvalues --- 0.47292 0.47533 0.48047 0.48336 0.48462 Eigenvalues --- 0.48700 0.49898 0.50500 0.51439 0.52873 Eigenvalues --- 0.53526 0.53930 0.56300 0.57038 0.62000 Eigenvalues --- 0.65259 0.66775 1.28772 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-5.78646999D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44377 0.55623 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002520 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29424 -0.00000 -0.00000 -0.00000 -0.00000 3.29424 R2 3.23197 0.00000 0.00000 -0.00000 -0.00000 3.23197 R3 2.55482 -0.00000 -0.00000 -0.00000 -0.00000 2.55482 R4 2.53272 -0.00000 -0.00000 -0.00000 -0.00000 2.53272 R5 2.65782 -0.00000 -0.00000 -0.00000 -0.00000 2.65782 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55153 0.00000 -0.00000 0.00000 -0.00000 2.55153 R8 2.73095 -0.00000 -0.00000 0.00000 -0.00000 2.73095 R9 2.53005 -0.00000 0.00000 0.00000 0.00000 2.53005 R10 2.44772 -0.00000 0.00000 0.00000 0.00000 2.44772 R11 2.59991 0.00000 0.00000 -0.00000 0.00000 2.59991 R12 2.49500 -0.00000 0.00000 -0.00000 0.00000 2.49500 R13 2.49655 -0.00000 -0.00000 0.00000 -0.00000 2.49655 R14 2.55513 0.00000 0.00000 -0.00000 0.00000 2.55513 R15 2.19128 -0.00000 -0.00000 -0.00000 -0.00000 2.19128 R16 2.93565 -0.00000 -0.00000 -0.00000 -0.00000 2.93565 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88452 0.00000 0.00000 -0.00000 0.00000 2.88452 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83490 0.00000 0.00000 -0.00000 0.00000 2.83490 R21 2.06058 0.00000 -0.00000 0.00000 -0.00000 2.06058 R22 2.05696 0.00000 0.00000 -0.00000 0.00000 2.05696 R23 2.05125 -0.00000 -0.00000 0.00000 -0.00000 2.05125 R24 2.62683 0.00000 0.00000 -0.00000 0.00000 2.62683 R25 2.63089 -0.00000 -0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 -0.00000 -0.00000 0.00000 -0.00000 2.05412 R27 2.05731 -0.00000 0.00000 -0.00000 -0.00000 2.05731 R28 2.05687 -0.00000 -0.00000 0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 -0.00000 -0.00000 -0.00000 2.60848 R30 2.62327 0.00000 0.00000 -0.00000 0.00000 2.62327 R31 2.04019 -0.00000 -0.00000 0.00000 -0.00000 2.04019 R32 2.58624 0.00000 0.00000 -0.00000 0.00000 2.58624 R33 2.77128 0.00000 0.00000 -0.00000 0.00000 2.77128 R34 2.61400 0.00000 0.00000 -0.00000 0.00000 2.61400 R35 2.03880 0.00000 0.00000 -0.00000 0.00000 2.03880 R36 2.61176 -0.00000 -0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03545 -0.00000 -0.00000 0.00000 -0.00000 2.03545 R39 2.03388 0.00000 -0.00000 -0.00000 -0.00000 2.03388 R40 2.64394 -0.00000 0.00000 -0.00000 0.00000 2.64394 R41 2.64322 0.00000 0.00000 -0.00000 0.00000 2.64322 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03536 R43 2.60995 -0.00000 -0.00000 0.00000 -0.00000 2.60995 R44 2.04208 -0.00000 -0.00000 -0.00000 -0.00000 2.04208 R45 2.61162 -0.00000 -0.00000 0.00000 -0.00000 2.61162 R46 2.04012 -0.00000 -0.00000 0.00000 -0.00000 2.04012 R47 2.64376 0.00000 0.00000 0.00000 0.00000 2.64376 R48 2.04132 0.00000 0.00000 -0.00000 0.00000 2.04132 R49 2.64143 -0.00000 -0.00000 0.00000 -0.00000 2.64143 R50 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000167 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.877945D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746894 -1.564131 2.599599 2 9 0 -3.557589 -0.955814 1.729734 3 9 0 -6.923196 -0.957232 -1.512982 4 8 0 -0.782840 0.323483 -1.210054 5 7 0 -2.190903 1.985915 0.815887 6 7 0 1.565311 -1.041174 0.233478 7 7 0 -1.983119 2.729347 -0.291906 8 7 0 -3.806829 3.454476 0.811453 9 7 0 8.667538 0.760213 -1.745541 10 6 0 -1.504056 -0.181387 -0.113205 11 6 0 -0.862954 -1.542767 0.272717 12 6 0 -1.381218 0.814031 1.059960 13 6 0 -2.968624 -0.393989 -0.487100 14 6 0 -0.774573 -2.470496 -0.935684 15 6 0 0.493556 -1.360723 0.886907 16 6 0 -3.929622 -0.773400 0.442842 17 6 0 -3.407215 -0.212897 -1.795948 18 6 0 2.658498 -0.932430 1.061718 19 6 0 -5.260531 -0.969396 0.133598 20 6 0 -4.733928 -0.399043 -2.159552 21 6 0 -3.286714 2.421438 1.449940 22 6 0 2.399190 -1.179554 2.382590 23 6 0 -5.637089 -0.774506 -1.183088 24 6 0 3.955957 -0.572925 0.480368 25 6 0 -2.977228 3.597039 -0.246689 26 6 0 5.120939 -0.527784 1.253867 27 6 0 4.037540 -0.266557 -0.881958 28 6 0 6.333091 -0.184582 0.687821 29 6 0 5.244986 0.077263 -1.459724 30 6 0 6.401467 0.120421 -0.675831 31 6 0 7.651556 0.473548 -1.265735 32 1 0 -1.516166 -1.984543 1.025805 33 1 0 -0.338949 1.115953 1.145651 34 1 0 -1.705546 0.376910 1.999106 35 1 0 -0.101741 -2.047470 -1.677240 36 1 0 -1.756314 -2.606970 -1.386008 37 1 0 -0.393780 -3.444132 -0.632784 38 1 0 -1.027185 1.259514 -1.300503 39 1 0 -2.679516 0.075291 -2.539577 40 1 0 -5.971722 -1.259393 0.891295 41 1 0 -5.066860 -0.257687 -3.176751 42 1 0 -3.654082 1.967716 2.355121 43 1 0 3.073912 -1.158351 3.220853 44 1 0 -3.099290 4.356414 -1.000689 45 1 0 5.085767 -0.766944 2.307104 46 1 0 3.138005 -0.301516 -1.477875 47 1 0 7.227696 -0.153367 1.292452 48 1 0 5.299074 0.313004 -2.512659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433428 0.000000 3 F 8.724215 4.673598 0.000000 4 O 4.518476 4.240069 6.279806 0.000000 5 N 4.941164 3.369973 6.039895 2.975022 0.000000 6 N 2.557699 5.337618 8.666713 3.075693 4.859178 7 N 5.852155 4.488473 6.283808 2.841099 1.350211 8 N 7.008586 4.511765 5.880298 4.799387 2.183554 9 N 9.328421 12.824821 15.686768 9.475607 11.223592 10 C 3.786563 2.865861 5.650521 1.406457 2.456048 11 C 2.829566 3.119050 6.344928 2.384935 3.809210 12 C 3.543304 2.884014 6.361675 2.398260 1.445155 13 C 4.970113 2.361542 4.124113 2.411447 2.822511 14 C 3.954060 4.140519 6.358365 2.807430 4.993354 15 C 1.743236 4.157654 7.805797 2.977076 4.290845 16 C 5.210245 1.351953 3.580576 3.719872 3.282700 17 C 6.197039 3.606242 3.605027 2.741956 3.624345 18 C 2.533447 6.251922 9.921620 4.310577 5.665144 19 C 6.521045 2.334063 2.340048 4.850428 4.315321 20 C 7.351623 4.101257 2.350004 4.127310 4.583474 21 C 5.785885 3.399630 5.780858 4.212643 1.338844 22 C 1.710285 5.996623 10.106027 5.029068 5.791693 23 C 7.462404 3.583536 1.340257 4.976950 4.846857 24 C 3.971362 7.626329 11.066937 5.110506 6.666643 25 C 6.971952 4.997153 6.157559 4.057040 2.084010 26 C 4.692258 8.702098 12.365316 6.453694 7.744258 27 C 4.963194 8.061141 11.000588 4.867428 6.837383 28 C 6.063304 9.975266 13.459928 7.382177 8.796928 29 C 6.277350 9.419407 12.212193 6.038017 8.007110 30 C 6.748360 10.301836 13.394356 7.207003 8.918190 31 C 8.171126 11.690202 14.646898 8.435915 10.173220 32 H 2.788372 2.391904 6.061087 3.296030 4.032849 33 H 3.236645 3.872082 7.397211 2.524756 2.072514 34 H 3.184759 2.297558 6.429507 3.339602 2.055353 35 H 4.386930 4.974141 6.909981 2.510693 5.181552 36 H 4.820646 3.959641 5.425350 3.092922 5.111928 37 H 3.909456 4.667217 7.042208 3.831388 5.900315 38 H 5.131386 4.526915 6.302543 0.971617 2.522103 39 H 6.390549 4.478974 4.486515 2.329508 3.892090 40 H 6.939090 2.573554 2.603296 5.817702 4.983202 41 H 8.298961 5.180626 2.589107 4.749577 5.407961 42 H 5.648211 2.991228 5.848473 4.863948 2.123785 43 H 2.442464 6.800093 11.063083 6.058326 6.586999 44 H 7.925153 5.990410 6.566546 4.655567 3.121599 45 H 4.421186 8.664678 12.603351 6.928202 7.921609 46 H 4.892587 7.453042 10.082606 3.979370 6.236261 47 H 6.760154 10.823932 14.448681 8.405868 9.670245 48 H 7.097969 9.901933 12.328696 6.219853 8.365262 6 7 8 9 10 6 N 0.000000 7 N 5.204249 0.000000 8 N 7.028856 2.251474 0.000000 9 N 7.589674 10.928267 13.015648 0.000000 10 C 3.206311 2.955301 4.401961 10.344682 0.000000 11 C 2.479839 4.452474 5.824867 10.010363 1.553481 12 C 3.578672 2.420384 3.594063 10.433180 1.543458 13 C 4.636232 3.280937 4.147229 11.760788 1.526420 14 C 2.980764 5.377117 6.881305 10.012333 2.539416 15 C 1.295276 4.924651 6.456404 8.845459 2.526165 16 C 5.505435 4.074059 4.245691 12.877477 2.557936 17 C 5.434209 3.598193 4.517506 12.114007 2.540597 18 C 1.375815 6.065106 7.817162 6.845021 4.389916 19 C 6.826950 4.960160 4.705676 14.160291 3.846164 20 C 6.768998 4.565290 4.953382 13.457882 3.829750 21 C 6.083716 2.197316 1.321118 12.484987 3.520794 22 C 2.309369 6.452679 7.902998 7.752184 4.739267 23 C 7.345225 5.140300 5.021189 14.397711 4.310267 24 C 2.448551 6.839154 8.751596 5.378748 5.506121 25 C 6.509857 1.320299 1.352119 12.078689 4.057654 26 C 3.734603 7.966551 9.785661 4.820140 6.773435 27 C 2.820664 6.750698 8.845781 4.820469 5.595312 28 C 4.865379 8.866239 10.773858 3.501932 7.877977 29 C 4.202124 7.787352 9.924675 3.501710 6.886914 30 C 5.056140 8.789492 10.841459 2.586251 7.931262 31 C 6.448597 9.943034 12.020616 1.159574 9.251080 32 H 3.318618 4.916824 5.905591 10.905131 2.132806 33 H 3.018520 2.715309 4.196018 9.465852 2.150647 34 H 3.978305 3.295412 3.911179 11.034953 2.194117 35 H 2.728101 5.317585 7.084680 9.208041 2.809797 36 H 4.013432 5.452043 6.765692 10.960104 2.750839 37 H 3.219107 6.383889 7.831062 10.050982 3.485424 38 H 3.790422 2.022742 4.123668 9.717768 1.926987 39 H 5.191808 3.546971 4.890719 11.395404 2.708296 40 H 7.568831 5.763590 5.187842 15.011318 4.704377 41 H 7.498613 5.172443 5.592282 13.846233 4.699438 42 H 6.387241 3.221637 2.148650 13.042078 3.915851 43 H 3.348734 7.281980 8.627165 7.722345 5.747016 44 H 7.239863 2.096559 2.144287 12.326625 4.891220 45 H 4.094966 8.303496 9.956687 5.620073 7.044611 46 H 2.439096 6.067830 8.220658 5.636901 4.839988 47 H 5.828570 9.780559 11.619321 3.483845 8.844215 48 H 4.828670 7.987539 10.189997 3.483535 7.230794 11 12 13 14 15 11 C 0.000000 12 C 2.538276 0.000000 13 C 2.516121 2.524394 0.000000 14 C 1.526016 3.890852 3.054009 0.000000 15 C 1.500162 2.876505 3.848267 2.482254 0.000000 16 C 3.166279 3.065148 1.390058 3.838594 4.484043 17 C 3.538531 3.649035 1.392207 3.573180 4.871471 18 C 3.660008 4.401072 5.861166 4.259253 2.213813 19 C 4.436981 4.368962 2.443194 4.849792 5.816367 20 C 4.712587 4.803901 2.431752 4.633061 6.126363 21 C 4.793265 2.523243 3.432191 5.994420 5.377005 22 C 3.901931 4.473837 6.137236 4.769721 2.429266 23 C 5.049947 5.066275 2.783863 5.155740 6.497179 24 C 4.919920 5.544819 6.994129 5.289981 3.574091 25 C 5.581894 3.464060 3.998271 6.491639 6.157174 26 C 6.148155 6.641996 8.275862 6.582198 4.716049 27 C 5.193922 5.856761 7.018439 5.293077 4.109246 28 C 7.334851 7.787573 9.377964 7.640685 5.960128 29 C 6.552311 7.127287 8.284411 6.557498 5.490954 30 C 7.512506 8.004015 9.386098 7.633867 6.288032 31 C 8.884212 9.333584 10.683965 8.931739 7.696452 32 H 1.090410 2.802034 2.632181 2.152568 2.108892 33 H 2.846996 1.088497 3.443979 4.169453 2.625631 34 H 2.715794 1.085477 2.893246 4.193736 3.015362 35 H 2.153254 4.161432 3.517023 1.086995 2.720450 36 H 2.163790 4.222168 2.678622 1.088683 3.432373 37 H 2.157602 4.687470 3.994299 1.088448 2.727163 38 H 3.217883 2.428081 2.676730 3.756312 3.736717 39 H 3.718468 3.897175 2.125198 3.561222 4.885827 40 H 5.153878 5.039867 3.415772 5.640477 6.466073 41 H 5.587763 5.716839 3.414000 5.323780 6.974828 42 H 4.944723 2.859080 3.758420 6.230464 5.516979 43 H 4.933376 5.329910 7.130597 5.814582 3.485183 44 H 6.436078 4.443705 4.779872 7.212158 7.011221 45 H 6.334660 6.773238 8.533457 6.910959 4.843340 46 H 4.540148 5.301738 6.187173 4.506297 3.702327 47 H 8.272176 8.666217 10.353243 8.623803 6.853526 48 H 7.012331 7.592163 8.541520 6.864686 6.119756 16 17 18 19 20 16 C 0.000000 17 C 2.366274 0.000000 18 C 6.619035 6.743654 0.000000 19 C 1.380350 2.780327 7.973318 0.000000 20 C 2.749455 1.388173 8.081401 2.420981 0.000000 21 C 3.410948 4.182109 6.837009 4.138414 4.803954 22 C 6.631850 7.218653 1.368581 7.985829 8.492445 23 C 2.357773 2.379777 8.595397 1.383271 1.382083 24 C 7.888216 7.715410 1.466497 9.231528 9.083695 25 C 4.525841 4.135300 7.347750 5.119611 4.765890 26 C 9.090145 9.062557 2.502853 10.451074 10.430072 27 C 8.092444 7.500843 2.474474 9.379737 8.865013 28 C 10.282509 10.052039 3.768516 11.633365 11.429455 29 C 9.408337 8.663592 3.750610 10.677082 10.014757 30 C 10.429848 9.878057 4.258801 11.740744 11.245812 31 C 11.772756 11.092734 5.685459 13.067602 12.448314 32 H 2.762513 3.831069 4.305352 3.980807 4.797322 33 H 4.117830 4.453438 3.631474 5.440120 5.703983 34 H 2.948166 4.200713 4.651661 4.234451 5.202656 35 H 4.557485 3.782316 4.045260 5.572656 4.940353 36 H 3.380819 2.936855 5.318460 4.155766 3.786753 37 H 4.559820 4.568876 4.300743 5.513341 5.517289 38 H 3.949193 2.842183 4.895811 4.994588 4.150749 39 H 3.343331 1.079621 6.517608 3.859906 2.142434 40 H 2.146503 3.859162 8.638093 1.078886 3.402940 41 H 3.828933 2.159408 8.837480 3.391526 1.079593 42 H 3.353572 4.695465 7.066286 4.017769 5.210555 43 H 7.544205 8.250285 2.210310 8.889871 9.512501 44 H 5.393350 4.648210 8.085636 5.858483 5.160366 45 H 9.206126 9.448427 2.733131 10.574073 10.794109 46 H 7.339154 6.553544 2.660360 8.577781 7.901995 47 H 11.206784 11.074434 4.640878 12.568399 12.452194 48 H 9.751107 8.751556 4.615184 10.961409 10.064434 21 22 23 24 25 21 C 0.000000 22 C 6.794592 0.000000 23 C 4.761424 8.801131 0.000000 24 C 7.896997 2.531792 9.738288 0.000000 25 C 2.087192 7.657338 5.202125 8.123194 0.000000 26 C 8.912069 3.017737 11.033349 1.399114 9.211196 27 C 8.142957 3.764974 9.692633 1.398731 8.033549 28 C 9.995640 4.397476 12.129861 2.417564 10.092374 29 C 9.314033 4.943837 10.918864 2.418326 9.025801 30 C 10.182064 5.202124 12.082426 2.792498 10.011541 31 C 11.437434 6.605329 13.347380 4.219174 11.125003 32 H 4.767326 4.221242 4.829638 5.677526 5.908299 33 H 3.238240 3.781108 6.088280 4.662738 3.880067 34 H 2.642304 4.406643 5.187402 5.938129 4.126742 35 H 6.316205 4.846664 5.701289 4.826435 6.494258 36 H 5.972404 5.788614 4.296454 6.344347 6.424828 37 H 6.863798 4.692704 5.909486 5.329460 7.510084 38 H 3.744392 5.590552 5.040063 5.600093 3.221369 39 H 4.667905 7.183008 3.362953 7.319136 4.212918 40 H 4.590193 8.503088 2.156423 9.959865 5.817812 41 H 5.634972 9.354037 2.137044 9.740900 5.273589 42 H 1.077114 6.822621 4.896021 8.239068 3.143602 43 H 7.510565 1.076283 9.768499 2.937854 8.441202 44 H 3.128074 8.504516 5.727131 8.733179 1.077064 45 H 8.999942 2.719126 11.276575 2.156636 9.517253 46 H 7.567271 4.027405 8.792775 2.139492 7.355993 47 H 10.826229 5.055287 13.115517 3.397025 10.980664 48 H 9.688314 5.882221 11.070235 3.398094 9.187855 26 27 28 29 30 26 C 0.000000 27 C 2.409095 0.000000 28 C 1.381126 2.782172 0.000000 29 C 2.782993 1.382010 2.421670 0.000000 30 C 2.404923 2.404244 1.399017 1.397783 0.000000 31 C 3.708784 3.708928 2.447011 2.446682 1.426677 32 H 6.798921 6.118389 8.060083 7.492802 8.367518 33 H 5.702978 5.017587 6.813011 6.248775 7.052807 34 H 6.926381 6.457369 8.164217 7.769376 8.540769 35 H 6.178772 4.575781 7.104290 5.757542 6.927791 36 H 7.654316 6.268999 8.695240 7.498583 8.630898 37 H 6.517412 5.458541 7.590748 6.699234 7.673543 38 H 6.893378 5.306177 7.759672 6.384607 7.541393 39 H 8.694884 6.927005 9.576571 7.997738 9.270373 40 H 11.122672 10.213495 12.353342 11.538132 12.548130 41 H 11.112811 9.389156 12.037406 10.459185 11.743938 42 H 9.189192 8.638963 10.351613 9.865103 10.663640 43 H 2.908086 4.307776 4.241076 5.305479 5.281290 44 H 9.823979 8.504134 10.603844 9.388758 10.407379 45 H 1.080621 3.394007 2.125333 3.863551 3.378814 46 H 3.383140 1.079584 3.861669 2.140835 3.386959 47 H 2.140117 3.862378 1.080218 3.399824 2.152151 48 H 3.863337 2.141622 3.399978 1.080356 2.150882 31 32 33 34 35 31 C 0.000000 32 H 9.764245 0.000000 33 H 8.371119 3.318626 0.000000 34 H 9.910796 2.561179 1.772614 0.000000 35 H 8.163239 3.051395 4.246437 4.686718 0.000000 36 H 9.900104 2.502384 4.719998 4.512772 1.770725 37 H 8.970856 2.478119 4.894917 4.821612 1.768287 38 H 8.714327 4.021780 2.545182 3.482324 3.454638 39 H 10.416924 4.278813 4.487999 4.651798 3.448863 40 H 13.901423 4.516183 6.118423 4.701594 6.455627 41 H 12.881956 5.766362 6.551580 6.204083 5.486735 42 H 11.964972 4.685948 3.630210 2.540512 6.708262 43 H 6.614180 5.154576 4.596362 5.166519 5.904797 44 H 11.433616 6.842564 4.767268 5.174722 7.103010 45 H 4.570259 6.834457 5.858483 6.893853 6.665207 46 H 4.584525 5.546377 4.580537 6.000804 3.685655 47 H 2.667771 8.937529 7.673776 8.976824 8.131872 48 H 2.667351 8.015419 6.768697 8.332155 5.953030 36 37 38 39 40 36 H 0.000000 37 H 1.767678 0.000000 38 H 3.935561 4.792842 0.000000 39 H 3.062278 4.609423 2.380732 0.000000 40 H 4.977122 6.181371 5.966349 4.938713 0.000000 41 H 4.436847 6.201845 4.705441 2.493247 4.286163 42 H 6.206876 6.988937 4.556942 5.337519 4.234203 43 H 6.830282 5.665704 6.565648 8.234461 9.341336 44 H 7.102167 8.264603 3.738221 4.568632 6.585421 45 H 7.989922 6.770208 7.381704 9.192349 11.158633 46 H 5.410907 4.802470 4.451638 5.925600 9.461375 47 H 9.690549 8.521887 8.767138 10.624950 13.251749 48 H 7.718426 7.075209 6.510511 7.982176 11.878139 41 42 43 44 45 41 H 0.000000 42 H 6.127803 0.000000 43 H 10.392916 7.469116 0.000000 44 H 5.467770 4.156336 9.292065 0.000000 45 H 11.550232 9.157818 2.244036 10.207127 0.000000 46 H 8.379016 8.122420 4.776643 7.799222 4.282110 47 H 13.082078 11.137384 4.688565 11.499706 2.448234 48 H 10.402851 10.324357 6.323716 9.442866 4.943875 46 47 48 46 H 0.000000 47 H 4.941885 0.000000 48 H 2.473587 4.291381 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900898 0.0620266 0.0603177 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3736467924 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3338309051 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125083.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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 75. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3447 796. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 75. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3131 620. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55927188 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 0.000000662 -0.000003253 -0.000002016 2 9 0.000000411 -0.000003336 -0.000000790 3 9 0.000000115 0.000000025 -0.000000527 4 8 -0.000000233 0.000001384 0.000000630 5 7 -0.000000421 -0.000001764 0.000002911 6 7 0.000000325 0.000000132 -0.000001396 7 7 -0.000000889 -0.000000189 0.000004007 8 7 -0.000000949 -0.000002088 0.000004962 9 7 -0.000000382 0.000004808 0.000000362 10 6 0.000000007 -0.000000289 0.000000046 11 6 0.000000433 -0.000000605 -0.000001845 12 6 -0.000000181 -0.000001791 0.000001332 13 6 0.000000060 -0.000000210 -0.000000121 14 6 0.000000593 0.000001020 -0.000003080 15 6 0.000000395 -0.000001055 -0.000001721 16 6 0.000000206 -0.000001715 -0.000000605 17 6 -0.000000123 0.000001408 0.000000158 18 6 0.000000363 -0.000000655 -0.000001309 19 6 0.000000253 -0.000001689 -0.000000710 20 6 -0.000000123 0.000001508 0.000000026 21 6 -0.000000573 -0.000002900 0.000003649 22 6 0.000000528 -0.000002486 -0.000001691 23 6 0.000000105 -0.000000050 -0.000000365 24 6 0.000000137 0.000000478 -0.000000992 25 6 -0.000001105 -0.000000541 0.000005229 26 6 0.000000251 -0.000000208 -0.000001050 27 6 -0.000000035 0.000002328 -0.000000565 28 6 0.000000108 0.000000896 -0.000000718 29 6 -0.000000167 0.000003452 -0.000000225 30 6 -0.000000103 0.000002725 -0.000000243 31 6 -0.000000328 0.000003858 0.000000099 32 1 0.000000638 -0.000001809 -0.000002380 33 1 -0.000000253 -0.000001633 0.000001649 34 1 0.000000044 -0.000003156 0.000000786 35 1 0.000000413 0.000002200 -0.000002592 36 1 0.000000593 0.000001335 -0.000003187 37 1 0.000000905 0.000000718 -0.000004421 38 1 -0.000000503 0.000001433 0.000001898 39 1 -0.000000274 0.000002608 0.000000467 40 1 0.000000419 -0.000002902 -0.000001017 41 1 -0.000000236 0.000002772 0.000000237 42 1 -0.000000402 -0.000004211 0.000003122 43 1 0.000000585 -0.000003415 -0.000001691 44 1 -0.000001364 0.000000424 0.000006224 45 1 0.000000397 -0.000001634 -0.000001330 46 1 -0.000000073 0.000002871 -0.000000552 47 1 0.000000116 0.000000333 -0.000000727 48 1 -0.000000344 0.000004869 0.000000072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006224 RMS 0.000001820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000094 RMS 0.000000018 Search for a local minimum. Step number 139 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 139 DE= -4.00D-11 DEPred=-1.88D-11 R= 2.13D+00 Trust test= 2.13D+00 RLast= 8.03D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00126 0.00306 0.00344 0.00387 0.00638 Eigenvalues --- 0.00868 0.00988 0.01310 0.01502 0.01607 Eigenvalues --- 0.01813 0.01876 0.01977 0.02123 0.02134 Eigenvalues --- 0.02181 0.02187 0.02202 0.02233 0.02238 Eigenvalues --- 0.02245 0.02252 0.02256 0.02287 0.02299 Eigenvalues --- 0.02308 0.02317 0.02321 0.02335 0.02515 Eigenvalues --- 0.02547 0.02669 0.03242 0.03330 0.04063 Eigenvalues --- 0.04783 0.04960 0.05239 0.05476 0.05671 Eigenvalues --- 0.05744 0.05760 0.06049 0.06625 0.06822 Eigenvalues --- 0.07599 0.08355 0.08612 0.09401 0.12496 Eigenvalues --- 0.14582 0.15323 0.15499 0.15991 0.15997 Eigenvalues --- 0.16000 0.16004 0.16007 0.16016 0.16023 Eigenvalues --- 0.16027 0.16081 0.16112 0.16591 0.17423 Eigenvalues --- 0.18146 0.20153 0.20689 0.21856 0.22190 Eigenvalues --- 0.22417 0.22814 0.23138 0.23990 0.24125 Eigenvalues --- 0.24287 0.24739 0.24809 0.24974 0.25059 Eigenvalues --- 0.25245 0.25898 0.26757 0.27123 0.28000 Eigenvalues --- 0.28690 0.29508 0.30093 0.30839 0.32394 Eigenvalues --- 0.33315 0.33824 0.34246 0.34812 0.34972 Eigenvalues --- 0.35037 0.35059 0.35367 0.35551 0.35886 Eigenvalues --- 0.35940 0.35949 0.36000 0.36028 0.36068 Eigenvalues --- 0.36153 0.36387 0.36525 0.36555 0.37070 Eigenvalues --- 0.37583 0.41806 0.42511 0.42752 0.43109 Eigenvalues --- 0.43554 0.44859 0.45487 0.46501 0.47046 Eigenvalues --- 0.47292 0.47533 0.48047 0.48336 0.48462 Eigenvalues --- 0.48700 0.49898 0.50500 0.51439 0.52873 Eigenvalues --- 0.53526 0.53930 0.56300 0.57038 0.62000 Eigenvalues --- 0.65259 0.66775 1.28772 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-5.72679751D-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= 1.26159945D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002487 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29424 0.00000 0.00000 0.00000 0.00000 3.29424 R2 3.23197 0.00000 0.00000 0.00000 0.00000 3.23197 R3 2.55482 0.00000 0.00000 0.00000 0.00000 2.55482 R4 2.53272 -0.00000 0.00000 0.00000 0.00000 2.53272 R5 2.65782 0.00000 0.00000 0.00000 0.00000 2.65782 R6 1.83609 0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55153 -0.00000 0.00000 0.00000 0.00000 2.55153 R8 2.73095 -0.00000 0.00000 0.00000 0.00000 2.73095 R9 2.53005 0.00000 0.00000 -0.00000 -0.00000 2.53005 R10 2.44772 0.00000 0.00000 -0.00000 -0.00000 2.44772 R11 2.59991 -0.00000 0.00000 -0.00000 -0.00000 2.59991 R12 2.49500 -0.00000 0.00000 -0.00000 -0.00000 2.49500 R13 2.49655 0.00000 0.00000 0.00000 0.00000 2.49655 R14 2.55513 -0.00000 0.00000 -0.00000 -0.00000 2.55513 R15 2.19128 0.00000 0.00000 0.00000 0.00000 2.19128 R16 2.93565 -0.00000 0.00000 -0.00000 -0.00000 2.93565 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88452 -0.00000 0.00000 -0.00000 -0.00000 2.88452 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83490 0.00000 0.00000 -0.00000 -0.00000 2.83490 R21 2.06058 -0.00000 0.00000 0.00000 0.00000 2.06058 R22 2.05696 -0.00000 0.00000 -0.00000 -0.00000 2.05696 R23 2.05125 -0.00000 0.00000 0.00000 0.00000 2.05125 R24 2.62683 -0.00000 0.00000 -0.00000 -0.00000 2.62683 R25 2.63089 -0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05731 0.00000 0.00000 0.00000 0.00000 2.05731 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 -0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62327 0.00000 0.00000 -0.00000 -0.00000 2.62327 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58624 -0.00000 0.00000 -0.00000 -0.00000 2.58624 R33 2.77128 -0.00000 0.00000 -0.00000 -0.00000 2.77128 R34 2.61400 -0.00000 0.00000 -0.00000 -0.00000 2.61400 R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 -0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 -0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64394 0.00000 0.00000 -0.00000 -0.00000 2.64394 R41 2.64322 -0.00000 0.00000 -0.00000 -0.00000 2.64322 R42 2.03536 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60995 0.00000 0.00000 0.00000 0.00000 2.60995 R44 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R45 2.61162 0.00000 0.00000 0.00000 0.00000 2.61162 R46 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R47 2.64376 -0.00000 0.00000 -0.00000 -0.00000 2.64376 R48 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64143 -0.00000 0.00000 0.00000 0.00000 2.64143 R50 2.04158 0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69603 -0.00000 0.00000 -0.00000 -0.00000 2.69603 A1 1.56030 0.00000 0.00000 -0.00000 -0.00000 1.56030 A2 1.86446 0.00000 0.00000 0.00000 0.00000 1.86446 A3 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A4 1.91283 -0.00000 0.00000 -0.00000 -0.00000 1.91283 A5 2.26839 0.00000 0.00000 0.00000 0.00000 2.26839 A6 1.95332 0.00000 0.00000 -0.00000 -0.00000 1.95332 A7 1.79044 0.00000 0.00000 0.00000 0.00000 1.79044 A8 1.79170 -0.00000 0.00000 -0.00000 -0.00000 1.79170 A9 1.87202 -0.00000 0.00000 0.00000 0.00000 1.87202 A10 1.89700 -0.00000 0.00000 -0.00000 -0.00000 1.89700 A11 1.92941 0.00000 0.00000 -0.00000 -0.00000 1.92941 A12 1.92145 0.00000 0.00000 0.00000 0.00000 1.92145 A13 1.91215 -0.00000 0.00000 0.00000 0.00000 1.91215 A14 1.93090 -0.00000 0.00000 0.00000 0.00000 1.93090 A15 1.93901 -0.00000 0.00000 0.00000 0.00000 1.93901 A16 1.94823 0.00000 0.00000 -0.00000 -0.00000 1.94823 A17 1.85396 0.00000 0.00000 0.00000 0.00000 1.85396 A18 1.92368 -0.00000 0.00000 -0.00000 -0.00000 1.92368 A19 1.91271 0.00000 0.00000 0.00000 0.00000 1.91271 A20 1.88398 -0.00000 0.00000 0.00000 0.00000 1.88398 A21 1.92838 -0.00000 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0.00728 0.00000 0.00000 0.00000 0.00000 0.00729 D103 0.00227 -0.00000 0.00000 0.00000 0.00000 0.00227 D104 -3.13401 0.00000 0.00000 0.00000 0.00000 -3.13400 D105 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 D106 0.00048 0.00000 0.00000 -0.00000 -0.00000 0.00048 D107 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D108 -3.14141 0.00000 0.00000 -0.00000 -0.00000 -3.14141 D109 -0.00169 0.00000 0.00000 -0.00000 -0.00000 -0.00169 D110 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D111 3.13466 0.00000 0.00000 -0.00000 -0.00000 3.13466 D112 -0.00406 -0.00000 0.00000 -0.00000 -0.00000 -0.00406 D113 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 D114 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14099 D115 3.13998 -0.00000 0.00000 0.00000 0.00000 3.13998 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13897 -0.00000 0.00000 -0.00000 -0.00000 3.13897 D120 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D121 0.00059 -0.00000 0.00000 0.00000 0.00000 0.00059 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D124 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000164 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-4.863614D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746896 -1.564128 2.599608 2 9 0 -3.557592 -0.955805 1.729737 3 9 0 -6.923192 -0.957236 -1.512986 4 8 0 -0.782837 0.323476 -1.210052 5 7 0 -2.190902 1.985917 0.815879 6 7 0 1.565309 -1.041174 0.233485 7 7 0 -1.983113 2.729345 -0.291916 8 7 0 -3.806827 3.454480 0.811433 9 7 0 8.667529 0.760225 -1.745548 10 6 0 -1.504055 -0.181389 -0.113202 11 6 0 -0.862954 -1.542768 0.272727 12 6 0 -1.381218 0.814034 1.059958 13 6 0 -2.968622 -0.393991 -0.487099 14 6 0 -0.774574 -2.470503 -0.935670 15 6 0 0.493555 -1.360722 0.886915 16 6 0 -3.929622 -0.773397 0.442843 17 6 0 -3.407211 -0.212906 -1.795949 18 6 0 2.658498 -0.932430 1.061724 19 6 0 -5.260531 -0.969394 0.133597 20 6 0 -4.733923 -0.399053 -2.159554 21 6 0 -3.286715 2.421443 1.449926 22 6 0 2.399192 -1.179555 2.382596 23 6 0 -5.637086 -0.774510 -1.183090 24 6 0 3.955956 -0.572925 0.480370 25 6 0 -2.977222 3.597038 -0.246706 26 6 0 5.120947 -0.527828 1.253857 27 6 0 4.037526 -0.266510 -0.881946 28 6 0 6.333098 -0.184623 0.687808 29 6 0 5.244970 0.077313 -1.459715 30 6 0 6.401461 0.120428 -0.675834 31 6 0 7.651548 0.473558 -1.265740 32 1 0 -1.516167 -1.984539 1.025817 33 1 0 -0.338949 1.115955 1.145650 34 1 0 -1.705548 0.376917 1.999106 35 1 0 -0.101743 -2.047481 -1.677228 36 1 0 -1.756315 -2.606980 -1.385992 37 1 0 -0.393781 -3.444138 -0.632765 38 1 0 -1.027180 1.259507 -1.300505 39 1 0 -2.679509 0.075278 -2.539577 40 1 0 -5.971724 -1.259387 0.891295 41 1 0 -5.066853 -0.257701 -3.176755 42 1 0 -3.654086 1.967724 2.355106 43 1 0 3.073916 -1.158349 3.220858 44 1 0 -3.099280 4.356411 -1.000710 45 1 0 5.085785 -0.767028 2.307085 46 1 0 3.137984 -0.301437 -1.477853 47 1 0 7.227710 -0.153443 1.292430 48 1 0 5.299049 0.313091 -2.512641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433435 0.000000 3 F 8.724219 4.673598 0.000000 4 O 4.518478 4.240069 6.279805 0.000000 5 N 4.941170 3.369972 6.039896 2.975021 0.000000 6 N 2.557699 5.337619 8.666710 3.075688 4.859175 7 N 5.852159 4.488474 6.283811 2.841098 1.350211 8 N 7.008593 4.511764 5.880298 4.799385 2.183554 9 N 9.328420 12.824817 15.686757 9.475596 11.223579 10 C 3.786566 2.865861 5.650521 1.406457 2.456047 11 C 2.829567 3.119051 6.344927 2.384936 3.809210 12 C 3.543310 2.884014 6.361675 2.398260 1.445155 13 C 4.970116 2.361542 4.124113 2.411447 2.822511 14 C 3.954058 4.140518 6.358362 2.807431 4.993354 15 C 1.743236 4.157656 7.805797 2.977075 4.290845 16 C 5.210250 1.351953 3.580576 3.719872 3.282700 17 C 6.197042 3.606241 3.605027 2.741955 3.624345 18 C 2.533447 6.251925 9.921619 4.310575 5.665145 19 C 6.521050 2.334063 2.340048 4.850428 4.315321 20 C 7.351625 4.101257 2.350004 4.127309 4.583475 21 C 5.785893 3.399628 5.780856 4.212641 1.338844 22 C 1.710285 5.996629 10.106029 5.029068 5.791699 23 C 7.462407 3.583536 1.340257 4.976950 4.846857 24 C 3.971362 7.626330 11.066934 5.110501 6.666640 25 C 6.971958 4.997153 6.157562 4.057039 2.084010 26 C 4.692259 8.702107 12.365319 6.453699 7.744280 27 C 4.963192 8.061131 11.000575 4.867406 6.837350 28 C 6.063305 9.975273 13.459927 7.382179 8.796943 29 C 6.277349 9.419397 12.212179 6.037996 8.007077 30 C 6.748359 10.301834 13.394348 7.206994 8.918181 31 C 8.171126 11.690200 14.646888 8.435904 10.173209 32 H 2.788372 2.391906 6.061088 3.296030 4.032848 33 H 3.236649 3.872081 7.397211 2.524756 2.072514 34 H 3.184767 2.297558 6.429507 3.339603 2.055353 35 H 4.386929 4.974140 6.909977 2.510693 5.181551 36 H 4.820645 3.959639 5.425348 3.092925 5.111928 37 H 3.909452 4.667218 7.042207 3.831388 5.900314 38 H 5.131388 4.526915 6.302543 0.971617 2.522102 39 H 6.390550 4.478974 4.486515 2.329507 3.892090 40 H 6.939096 2.573554 2.603297 5.817702 4.983202 41 H 8.298963 5.180626 2.589107 4.749577 5.407961 42 H 5.648221 2.991224 5.848469 4.863946 2.123785 43 H 2.442464 6.800100 11.063087 6.058325 6.587005 44 H 7.925158 5.990411 6.566550 4.655566 3.121599 45 H 4.421188 8.664695 12.603359 6.928216 7.921652 46 H 4.892584 7.453024 10.082587 3.979330 6.236202 47 H 6.760155 10.823944 14.448684 8.405875 9.670274 48 H 7.097968 9.901917 12.328675 6.219822 8.365211 6 7 8 9 10 6 N 0.000000 7 N 5.204244 0.000000 8 N 7.028853 2.251474 0.000000 9 N 7.589672 10.928250 13.015633 0.000000 10 C 3.206309 2.955302 4.401960 10.344675 0.000000 11 C 2.479839 4.452474 5.824867 10.010360 1.553481 12 C 3.578670 2.420384 3.594064 10.433172 1.543457 13 C 4.636230 3.280938 4.147228 11.760779 1.526420 14 C 2.980765 5.377118 6.881304 10.012333 2.539416 15 C 1.295276 4.924650 6.456404 8.845458 2.526164 16 C 5.505434 4.074061 4.245689 12.877471 2.557936 17 C 5.434205 3.598195 4.517505 12.113994 2.540597 18 C 1.375815 6.065104 7.817164 6.845020 4.389915 19 C 6.826949 4.960162 4.705675 14.160283 3.846164 20 C 6.768994 4.565293 4.953381 13.457869 3.829750 21 C 6.083715 2.197315 1.321118 12.484976 3.520793 22 C 2.309369 6.452682 7.903005 7.752184 4.739269 23 C 7.345222 5.140303 5.021188 14.397700 4.310267 24 C 2.448550 6.839148 8.751593 5.378747 5.506118 25 C 6.509853 1.320299 1.352119 12.078669 4.057654 26 C 3.734601 7.966571 9.785686 4.820140 6.773442 27 C 2.820664 6.750657 8.845743 4.820469 5.595295 28 C 4.865377 8.866252 10.773877 3.501932 7.877981 29 C 4.202123 7.787311 9.924636 3.501710 6.886898 30 C 5.056139 8.789477 10.841448 2.586251 7.931256 31 C 6.448595 9.943017 12.020602 1.159574 9.251073 32 H 3.318618 4.916824 5.905591 10.905130 2.132806 33 H 3.018518 2.715308 4.196019 9.465844 2.150647 34 H 3.978305 3.295412 3.911180 11.034948 2.194117 35 H 2.728102 5.317584 7.084677 9.208040 2.809796 36 H 4.013433 5.452045 6.765690 10.960104 2.750840 37 H 3.219108 6.383889 7.831061 10.050984 3.485424 38 H 3.790417 2.022741 4.123666 9.717753 1.926987 39 H 5.191803 3.546974 4.890718 11.395390 2.708296 40 H 7.568831 5.763591 5.187841 15.011312 4.704377 41 H 7.498609 5.172446 5.592281 13.846218 4.699437 42 H 6.387240 3.221637 2.148650 13.042071 3.915849 43 H 3.348734 7.281983 8.627174 7.722345 5.747018 44 H 7.239858 2.096559 2.144286 12.326602 4.891221 45 H 4.094963 8.303538 9.956739 5.620073 7.044626 46 H 2.439097 6.067760 8.220592 5.636901 4.839959 47 H 5.828569 9.780586 11.619357 3.483845 8.844224 48 H 4.828670 7.987476 10.189934 3.483535 7.230770 11 12 13 14 15 11 C 0.000000 12 C 2.538276 0.000000 13 C 2.516120 2.524394 0.000000 14 C 1.526016 3.890852 3.054008 0.000000 15 C 1.500162 2.876506 3.848267 2.482253 0.000000 16 C 3.166279 3.065147 1.390058 3.838592 4.484044 17 C 3.538530 3.649035 1.392207 3.573178 4.871470 18 C 3.660007 4.401074 5.861165 4.259252 2.213813 19 C 4.436981 4.368962 2.443194 4.849791 5.816368 20 C 4.712587 4.803901 2.431752 4.633059 6.126362 21 C 4.793264 2.523243 3.432189 5.994418 5.377006 22 C 3.901931 4.473843 6.137238 4.769719 2.429266 23 C 5.049946 5.066275 2.783863 5.155737 6.497179 24 C 4.919919 5.544818 6.994126 5.289980 3.574090 25 C 5.581895 3.464060 3.998272 6.491639 6.157173 26 C 6.148154 6.642014 8.275867 6.582187 4.716049 27 C 5.193920 5.856736 7.018424 5.293088 4.109245 28 C 7.334849 7.787585 9.377966 7.640676 5.960127 29 C 6.552309 7.127263 8.284396 6.557507 5.490953 30 C 7.512504 8.004009 9.386091 7.633866 6.288031 31 C 8.884210 9.333577 10.683957 8.931739 7.696451 32 H 1.090410 2.802033 2.632182 2.152568 2.108892 33 H 2.846996 1.088497 3.443979 4.169453 2.625631 34 H 2.715795 1.085477 2.893246 4.193736 3.015363 35 H 2.153254 4.161432 3.517021 1.086995 2.720450 36 H 2.163791 4.222168 2.678622 1.088683 3.432373 37 H 2.157602 4.687470 3.994299 1.088449 2.727162 38 H 3.217883 2.428081 2.676730 3.756313 3.736716 39 H 3.718467 3.897175 2.125198 3.561221 4.885825 40 H 5.153878 5.039867 3.415772 5.640475 6.466075 41 H 5.587762 5.716840 3.414000 5.323778 6.974827 42 H 4.944722 2.859080 3.758416 6.230462 5.516980 43 H 4.933376 5.329916 7.130600 5.814580 3.485183 44 H 6.436078 4.443706 4.779873 7.212158 7.011220 45 H 6.334657 6.773272 8.533469 6.910940 4.843339 46 H 4.540147 5.301693 6.187148 4.506320 3.702326 47 H 8.272174 8.666239 10.353250 8.623789 6.853525 48 H 7.012330 7.592126 8.541498 6.864702 6.119755 16 17 18 19 20 16 C 0.000000 17 C 2.366274 0.000000 18 C 6.619036 6.743651 0.000000 19 C 1.380351 2.780327 7.973319 0.000000 20 C 2.749455 1.388173 8.081399 2.420981 0.000000 21 C 3.410945 4.182107 6.837011 4.138411 4.803952 22 C 6.631854 7.218654 1.368580 7.985833 8.492446 23 C 2.357773 2.379777 8.595397 1.383271 1.382083 24 C 7.888215 7.715404 1.466497 9.231526 9.083690 25 C 4.525842 4.135301 7.347749 5.119613 4.765892 26 C 9.090151 9.062559 2.502853 10.451079 10.430073 27 C 8.092432 7.500826 2.474473 9.379725 8.864997 28 C 10.282513 10.052038 3.768516 11.633368 11.429453 29 C 9.408325 8.663574 3.750609 10.677069 10.014740 30 C 10.429843 9.878047 4.258801 11.740739 11.245802 31 C 11.772750 11.092722 5.685458 13.067595 12.448302 32 H 2.762515 3.831070 4.305352 3.980809 4.797323 33 H 4.117830 4.453438 3.631476 5.440120 5.703983 34 H 2.948166 4.200713 4.651664 4.234452 5.202657 35 H 4.557483 3.782311 4.045259 5.572653 4.940349 36 H 3.380817 2.936854 5.318459 4.155763 3.786751 37 H 4.559821 4.568875 4.300741 5.513341 5.517287 38 H 3.949193 2.842184 4.895808 4.994588 4.150750 39 H 3.343331 1.079621 6.517604 3.859906 2.142434 40 H 2.146503 3.859162 8.638094 1.078886 3.402940 41 H 3.828933 2.159408 8.837477 3.391526 1.079593 42 H 3.353567 4.695461 7.066290 4.017764 5.210550 43 H 7.544209 8.250286 2.210310 8.889876 9.512502 44 H 5.393351 4.648212 8.085634 5.858486 5.160369 45 H 9.206140 9.448435 2.733131 10.574085 10.794116 46 H 7.339133 6.553518 2.660359 8.577762 7.901972 47 H 11.206793 11.074437 4.640878 12.568407 12.452196 48 H 9.751088 8.751530 4.615183 10.961391 10.064410 21 22 23 24 25 21 C 0.000000 22 C 6.794600 0.000000 23 C 4.761422 8.801133 0.000000 24 C 7.896996 2.531792 9.738285 0.000000 25 C 2.087192 7.657343 5.202127 8.123188 0.000000 26 C 8.912094 3.017739 11.033351 1.399114 9.211219 27 C 8.142924 3.764972 9.692619 1.398731 8.033507 28 C 9.995659 4.397477 12.129861 2.417563 10.092390 29 C 9.314000 4.943836 10.918849 2.418325 9.025758 30 C 10.182056 5.202124 12.082418 2.792497 10.011526 31 C 11.437424 6.605329 13.347370 4.219174 11.124985 32 H 4.767325 4.221242 4.829639 5.677526 5.908299 33 H 3.238241 3.781113 6.088280 4.662737 3.880066 34 H 2.642304 4.406650 5.187403 5.938130 4.126743 35 H 6.316203 4.846663 5.701285 4.826434 6.494257 36 H 5.972402 5.788613 4.296451 6.344346 6.424829 37 H 6.863797 4.692700 5.909486 5.329459 7.510084 38 H 3.744391 5.590553 5.040063 5.600087 3.221367 39 H 4.667904 7.183007 3.362953 7.319129 4.212919 40 H 4.590191 8.503093 2.156423 9.959865 5.817813 41 H 5.634970 9.354037 2.137044 9.740893 5.273591 42 H 1.077114 6.822631 4.896016 8.239070 3.143603 43 H 7.510574 1.076283 9.768502 2.937854 8.441207 44 H 3.128074 8.504520 5.727134 8.733172 1.077063 45 H 8.999990 2.719129 11.276584 2.156636 9.517300 46 H 7.567213 4.027402 8.792754 2.139491 7.355921 47 H 10.826263 5.055289 13.115521 3.397025 10.980696 48 H 9.688262 5.882219 11.070214 3.398094 9.187787 26 27 28 29 30 26 C 0.000000 27 C 2.409095 0.000000 28 C 1.381126 2.782172 0.000000 29 C 2.782993 1.382010 2.421670 0.000000 30 C 2.404923 2.404244 1.399017 1.397783 0.000000 31 C 3.708784 3.708928 2.447011 2.446681 1.426677 32 H 6.798919 6.118390 8.060081 7.492802 8.367517 33 H 5.702999 5.017558 6.813026 6.248748 7.052801 34 H 6.926399 6.457349 8.164230 7.769357 8.540766 35 H 6.178762 4.575792 7.104281 5.757552 6.927790 36 H 7.654307 6.269008 8.695232 7.498591 8.630897 37 H 6.517394 5.458561 7.590734 6.699252 7.673545 38 H 6.893388 5.306145 7.759677 6.384575 7.541381 39 H 8.694884 6.926985 9.576568 7.997717 9.270361 40 H 11.122678 10.213485 12.353346 11.538121 12.548126 41 H 11.112811 9.389140 12.037403 10.459166 11.743926 42 H 9.189219 8.638936 10.351634 9.865076 10.663636 43 H 2.908089 4.307774 4.241079 5.305478 5.281290 44 H 9.824001 8.504087 10.603859 9.388710 10.407361 45 H 1.080621 3.394007 2.125333 3.863552 3.378814 46 H 3.383140 1.079584 3.861669 2.140835 3.386959 47 H 2.140117 3.862378 1.080218 3.399824 2.152151 48 H 3.863337 2.141622 3.399978 1.080356 2.150882 31 32 33 34 35 31 C 0.000000 32 H 9.764244 0.000000 33 H 8.371111 3.318625 0.000000 34 H 9.910792 2.561178 1.772614 0.000000 35 H 8.163239 3.051395 4.246438 4.686719 0.000000 36 H 9.900104 2.502384 4.719998 4.512772 1.770725 37 H 8.970858 2.478119 4.894917 4.821612 1.768287 38 H 8.714312 4.021780 2.545181 3.482324 3.454637 39 H 10.416910 4.278814 4.487999 4.651799 3.448859 40 H 13.901418 4.516185 6.118423 4.701594 6.455624 41 H 12.881942 5.766363 6.551580 6.204083 5.486730 42 H 11.964966 4.685946 3.630211 2.540512 6.708259 43 H 6.614181 5.154576 4.596367 5.166526 5.904795 44 H 11.433594 6.842565 4.767267 5.174722 7.103008 45 H 4.570259 6.834454 5.858523 6.893886 6.665190 46 H 4.584525 5.546379 4.580483 6.000767 3.685681 47 H 2.667771 8.937527 7.673802 8.976847 8.131859 48 H 2.667351 8.015420 6.768656 8.332126 5.953047 36 37 38 39 40 36 H 0.000000 37 H 1.767678 0.000000 38 H 3.935564 4.792843 0.000000 39 H 3.062279 4.609422 2.380733 0.000000 40 H 4.977119 6.181371 5.966349 4.938713 0.000000 41 H 4.436846 6.201844 4.705442 2.493247 4.286163 42 H 6.206872 6.988935 4.556940 5.337516 4.234198 43 H 6.830280 5.665700 6.565648 8.234461 9.341342 44 H 7.102169 8.264603 3.738220 4.568634 6.585423 45 H 7.989905 6.770175 7.381727 9.192356 11.158646 46 H 5.410927 4.802510 4.451583 5.925571 9.461358 47 H 9.690536 8.521864 8.767152 10.624951 13.251757 48 H 7.718440 7.075239 6.510465 7.982147 11.878122 41 42 43 44 45 41 H 0.000000 42 H 6.127799 0.000000 43 H 10.392917 7.469128 0.000000 44 H 5.467773 4.156336 9.292069 0.000000 45 H 11.550237 9.157867 2.244043 10.207175 0.000000 46 H 8.378993 8.122369 4.776640 7.799145 4.282110 47 H 13.082078 11.137420 4.688569 11.499739 2.448235 48 H 10.402825 10.324311 6.323714 9.442791 4.943875 46 47 48 46 H 0.000000 47 H 4.941885 0.000000 48 H 2.473587 4.291381 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900894 0.0620267 0.0603178 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3739427786 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3341268875 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125083.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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1109. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3053 334. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1109. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2286 1673. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55927188 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 0.000000638 -0.000003417 -0.000002098 2 9 0.000000392 -0.000003316 -0.000000882 3 9 0.000000147 0.000000028 -0.000000497 4 8 -0.000000190 0.000001346 0.000000627 5 7 -0.000000677 -0.000001624 0.000003051 6 7 0.000000230 0.000000047 -0.000001340 7 7 -0.000000632 -0.000000130 0.000003776 8 7 -0.000000848 -0.000002348 0.000005209 9 7 -0.000000347 0.000004864 0.000000334 10 6 0.000000076 -0.000000317 -0.000000064 11 6 0.000000416 -0.000000542 -0.000001796 12 6 -0.000000171 -0.000001802 0.000001336 13 6 -0.000000011 -0.000000198 -0.000000176 14 6 0.000000610 0.000000968 -0.000003131 15 6 0.000000496 -0.000000917 -0.000001711 16 6 0.000000209 -0.000001778 -0.000000404 17 6 -0.000000137 0.000001411 0.000000130 18 6 0.000000226 -0.000000727 -0.000001422 19 6 0.000000348 -0.000001688 -0.000000620 20 6 -0.000000109 0.000001509 0.000000037 21 6 -0.000000698 -0.000002824 0.000003704 22 6 0.000000531 -0.000002380 -0.000001530 23 6 0.000000008 -0.000000030 -0.000000547 24 6 0.000000279 0.000000476 -0.000000956 25 6 -0.000001171 -0.000000576 0.000005224 26 6 0.000000326 -0.000000175 -0.000000988 27 6 0.000000029 0.000002351 -0.000000783 28 6 0.000000066 0.000000947 -0.000000791 29 6 -0.000000030 0.000003414 -0.000000104 30 6 -0.000000025 0.000002810 -0.000000446 31 6 -0.000000616 0.000003687 0.000000266 32 1 0.000000627 -0.000001808 -0.000002389 33 1 -0.000000240 -0.000001617 0.000001661 34 1 0.000000022 -0.000003164 0.000000761 35 1 0.000000404 0.000002202 -0.000002570 36 1 0.000000595 0.000001340 -0.000003178 37 1 0.000000893 0.000000740 -0.000004418 38 1 -0.000000528 0.000001436 0.000001918 39 1 -0.000000278 0.000002607 0.000000491 40 1 0.000000391 -0.000002911 -0.000001009 41 1 -0.000000242 0.000002776 0.000000244 42 1 -0.000000349 -0.000004139 0.000003023 43 1 0.000000622 -0.000003383 -0.000001662 44 1 -0.000001339 0.000000431 0.000006188 45 1 0.000000381 -0.000001587 -0.000001332 46 1 -0.000000071 0.000002820 -0.000000534 47 1 0.000000106 0.000000378 -0.000000697 48 1 -0.000000360 0.000004811 0.000000095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006188 RMS 0.000001820 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 0.000000067 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= 1.05D-11 DEPred=-4.86D-12 R=-2.15D+00 Trust test=-2.15D+00 RLast= 8.05D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00126 0.00306 0.00344 0.00387 0.00638 Eigenvalues --- 0.00868 0.00988 0.01310 0.01502 0.01607 Eigenvalues --- 0.01813 0.01876 0.01977 0.02123 0.02134 Eigenvalues --- 0.02181 0.02187 0.02202 0.02233 0.02238 Eigenvalues --- 0.02245 0.02252 0.02256 0.02287 0.02299 Eigenvalues --- 0.02308 0.02317 0.02321 0.02335 0.02515 Eigenvalues --- 0.02547 0.02669 0.03242 0.03330 0.04063 Eigenvalues --- 0.04783 0.04960 0.05239 0.05476 0.05671 Eigenvalues --- 0.05744 0.05760 0.06049 0.06625 0.06822 Eigenvalues --- 0.07599 0.08355 0.08612 0.09401 0.12496 Eigenvalues --- 0.14582 0.15323 0.15499 0.15991 0.15997 Eigenvalues --- 0.16000 0.16004 0.16007 0.16016 0.16023 Eigenvalues --- 0.16027 0.16081 0.16112 0.16591 0.17423 Eigenvalues --- 0.18146 0.20153 0.20689 0.21856 0.22190 Eigenvalues --- 0.22417 0.22814 0.23138 0.23990 0.24125 Eigenvalues --- 0.24287 0.24739 0.24809 0.24974 0.25059 Eigenvalues --- 0.25245 0.25898 0.26757 0.27123 0.28000 Eigenvalues --- 0.28690 0.29508 0.30093 0.30839 0.32394 Eigenvalues --- 0.33315 0.33824 0.34246 0.34812 0.34972 Eigenvalues --- 0.35037 0.35059 0.35367 0.35551 0.35886 Eigenvalues --- 0.35940 0.35949 0.36000 0.36028 0.36068 Eigenvalues --- 0.36153 0.36387 0.36525 0.36555 0.37070 Eigenvalues --- 0.37583 0.41806 0.42511 0.42752 0.43109 Eigenvalues --- 0.43554 0.44859 0.45487 0.46501 0.47046 Eigenvalues --- 0.47292 0.47533 0.48047 0.48336 0.48462 Eigenvalues --- 0.48700 0.49898 0.50500 0.51439 0.52873 Eigenvalues --- 0.53526 0.53930 0.56300 0.57038 0.62000 Eigenvalues --- 0.65259 0.66775 1.28772 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-9.06958026D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.20517 0.79483 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001984 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29424 -0.00000 -0.00000 -0.00000 -0.00000 3.29424 R2 3.23197 0.00000 -0.00000 0.00000 -0.00000 3.23197 R3 2.55482 -0.00000 -0.00000 0.00000 -0.00000 2.55482 R4 2.53272 -0.00000 -0.00000 -0.00000 -0.00000 2.53272 R5 2.65782 -0.00000 -0.00000 0.00000 -0.00000 2.65782 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55153 0.00000 -0.00000 -0.00000 -0.00000 2.55153 R8 2.73095 0.00000 -0.00000 -0.00000 -0.00000 2.73095 R9 2.53005 -0.00000 0.00000 0.00000 0.00000 2.53005 R10 2.44772 -0.00000 0.00000 0.00000 0.00000 2.44772 R11 2.59991 0.00000 0.00000 -0.00000 0.00000 2.59991 R12 2.49500 0.00000 0.00000 -0.00000 0.00000 2.49500 R13 2.49655 -0.00000 -0.00000 0.00000 -0.00000 2.49655 R14 2.55513 0.00000 0.00000 -0.00000 -0.00000 2.55513 R15 2.19128 0.00000 -0.00000 0.00000 0.00000 2.19128 R16 2.93565 0.00000 0.00000 -0.00000 -0.00000 2.93565 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88452 0.00000 0.00000 0.00000 0.00000 2.88452 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83490 0.00000 0.00000 0.00000 0.00000 2.83490 R21 2.06058 -0.00000 -0.00000 -0.00000 -0.00000 2.06058 R22 2.05696 0.00000 0.00000 -0.00000 0.00000 2.05696 R23 2.05125 -0.00000 -0.00000 -0.00000 -0.00000 2.05125 R24 2.62683 0.00000 0.00000 0.00000 0.00000 2.62683 R25 2.63089 0.00000 -0.00000 0.00000 -0.00000 2.63089 R26 2.05412 -0.00000 -0.00000 0.00000 -0.00000 2.05412 R27 2.05731 -0.00000 -0.00000 0.00000 -0.00000 2.05731 R28 2.05687 -0.00000 -0.00000 0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 -0.00000 -0.00000 -0.00000 2.60848 R30 2.62327 0.00000 0.00000 0.00000 0.00000 2.62327 R31 2.04019 -0.00000 -0.00000 0.00000 -0.00000 2.04019 R32 2.58624 0.00000 0.00000 -0.00000 0.00000 2.58624 R33 2.77128 0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61400 0.00000 0.00000 -0.00000 0.00000 2.61400 R35 2.03880 0.00000 0.00000 -0.00000 0.00000 2.03880 R36 2.61176 -0.00000 -0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 -0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03545 -0.00000 -0.00000 0.00000 -0.00000 2.03545 R39 2.03388 0.00000 -0.00000 0.00000 -0.00000 2.03388 R40 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R41 2.64322 0.00000 0.00000 0.00000 0.00000 2.64322 R42 2.03535 0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60995 -0.00000 -0.00000 -0.00000 -0.00000 2.60995 R44 2.04208 0.00000 -0.00000 0.00000 -0.00000 2.04208 R45 2.61162 -0.00000 -0.00000 -0.00000 -0.00000 2.61162 R46 2.04012 -0.00000 -0.00000 -0.00000 -0.00000 2.04012 R47 2.64376 -0.00000 0.00000 -0.00000 0.00000 2.64376 R48 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64143 -0.00000 -0.00000 -0.00000 -0.00000 2.64143 R50 2.04158 -0.00000 0.00000 -0.00000 0.00000 2.04158 R51 2.69603 -0.00000 0.00000 -0.00000 -0.00000 2.69603 A1 1.56030 0.00000 0.00000 0.00000 0.00000 1.56030 A2 1.86446 -0.00000 -0.00000 0.00000 -0.00000 1.86446 A3 2.09305 0.00000 -0.00000 0.00000 0.00000 2.09305 A4 1.91283 0.00000 0.00000 -0.00000 0.00000 1.91283 A5 2.26839 -0.00000 -0.00000 -0.00000 -0.00000 2.26839 A6 1.95332 0.00000 0.00000 0.00000 0.00000 1.95332 A7 1.79044 -0.00000 -0.00000 0.00000 -0.00000 1.79044 A8 1.79170 0.00000 0.00000 -0.00000 0.00000 1.79170 A9 1.87202 0.00000 -0.00000 -0.00000 -0.00000 1.87202 A10 1.89700 0.00000 0.00000 0.00000 0.00000 1.89700 A11 1.92941 -0.00000 0.00000 0.00000 0.00000 1.92941 A12 1.92145 -0.00000 -0.00000 -0.00000 -0.00000 1.92145 A13 1.91215 0.00000 -0.00000 0.00000 -0.00000 1.91215 A14 1.93090 0.00000 -0.00000 -0.00000 -0.00000 1.93090 A15 1.93901 0.00000 -0.00000 -0.00000 -0.00000 1.93901 A16 1.94823 -0.00000 0.00000 0.00000 0.00000 1.94823 A17 1.85396 -0.00000 -0.00000 0.00000 -0.00000 1.85396 A18 1.92368 0.00000 0.00000 -0.00000 0.00000 1.92368 A19 1.91271 -0.00000 -0.00000 -0.00000 -0.00000 1.91271 A20 1.88398 0.00000 -0.00000 0.00000 -0.00000 1.88398 A21 1.92838 0.00000 0.00000 0.00000 0.00000 1.92838 A22 1.90165 -0.00000 0.00000 -0.00000 0.00000 1.90165 A23 1.88102 -0.00000 -0.00000 -0.00000 -0.00000 1.88102 A24 1.89118 -0.00000 0.00000 0.00000 0.00000 1.89118 A25 1.95426 -0.00000 -0.00000 -0.00000 -0.00000 1.95426 A26 1.90677 0.00000 -0.00000 0.00000 -0.00000 1.90677 A27 2.13823 0.00000 -0.00000 0.00000 -0.00000 2.13823 A28 2.11114 -0.00000 0.00000 0.00000 0.00000 2.11114 A29 2.03381 0.00000 0.00000 -0.00000 0.00000 2.03381 A30 1.91715 -0.00000 -0.00000 -0.00000 -0.00000 1.91715 A31 1.93000 -0.00000 -0.00000 0.00000 -0.00000 1.93000 A32 1.92166 0.00000 -0.00000 0.00000 -0.00000 1.92166 A33 1.90157 0.00000 0.00000 0.00000 0.00000 1.90157 A34 1.89802 0.00000 0.00000 0.00000 0.00000 1.89802 A35 1.89490 0.00000 0.00000 0.00000 0.00000 1.89490 A36 1.98687 0.00000 0.00000 -0.00000 -0.00000 1.98687 A37 2.11705 -0.00000 -0.00000 0.00000 -0.00000 2.11705 A38 2.17925 -0.00000 0.00000 0.00000 0.00000 2.17925 A39 2.07531 0.00000 0.00000 -0.00000 0.00000 2.07531 A40 2.04814 0.00000 0.00000 -0.00000 0.00000 2.04814 A41 2.15970 -0.00000 -0.00000 0.00000 -0.00000 2.15970 A42 2.12927 0.00000 0.00000 0.00000 0.00000 2.12927 A43 2.06000 -0.00000 -0.00000 -0.00000 -0.00000 2.06000 A44 2.09390 0.00000 -0.00000 0.00000 -0.00000 2.09390 A45 2.00005 -0.00000 -0.00000 -0.00000 -0.00000 2.00005 A46 2.07569 0.00000 0.00000 -0.00000 0.00000 2.07569 A47 2.20744 -0.00000 -0.00000 0.00000 -0.00000 2.20744 A48 2.04397 0.00000 0.00000 0.00000 0.00000 2.04397 A49 2.11345 0.00000 0.00000 -0.00000 0.00000 2.11345 A50 2.12576 -0.00000 -0.00000 -0.00000 -0.00000 2.12576 A51 2.06680 -0.00000 -0.00000 -0.00000 -0.00000 2.06680 A52 2.12230 0.00000 0.00000 -0.00000 0.00000 2.12230 A53 2.09408 0.00000 0.00000 0.00000 0.00000 2.09408 A54 1.92593 -0.00000 -0.00000 -0.00000 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3.13998 0.00000 -0.00000 -0.00000 -0.00000 3.13998 D116 -0.00103 0.00000 -0.00000 -0.00000 -0.00000 -0.00103 D117 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D118 -3.13993 0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D119 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D120 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D121 0.00059 0.00000 -0.00000 -0.00000 -0.00000 0.00059 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 -3.14159 0.00000 -0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000131 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-2.720940D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746894 -1.564130 2.599601 2 9 0 -3.557590 -0.955813 1.729735 3 9 0 -6.923195 -0.957232 -1.512983 4 8 0 -0.782840 0.323482 -1.210053 5 7 0 -2.190903 1.985915 0.815886 6 7 0 1.565310 -1.041175 0.233479 7 7 0 -1.983117 2.729346 -0.291908 8 7 0 -3.806828 3.454477 0.811449 9 7 0 8.667536 0.760216 -1.745543 10 6 0 -1.504055 -0.181388 -0.113204 11 6 0 -0.862954 -1.542767 0.272719 12 6 0 -1.381219 0.814032 1.059960 13 6 0 -2.968624 -0.393989 -0.487100 14 6 0 -0.774573 -2.470497 -0.935681 15 6 0 0.493556 -1.360723 0.886909 16 6 0 -3.929622 -0.773399 0.442842 17 6 0 -3.407214 -0.212898 -1.795949 18 6 0 2.658498 -0.932430 1.061720 19 6 0 -5.260532 -0.969396 0.133597 20 6 0 -4.733927 -0.399045 -2.159552 21 6 0 -3.286714 2.421439 1.449937 22 6 0 2.399190 -1.179554 2.382591 23 6 0 -5.637088 -0.774506 -1.183089 24 6 0 3.955957 -0.572925 0.480368 25 6 0 -2.977227 3.597039 -0.246693 26 6 0 5.120941 -0.527792 1.253865 27 6 0 4.037537 -0.266548 -0.881955 28 6 0 6.333093 -0.184590 0.687818 29 6 0 5.244983 0.077273 -1.459723 30 6 0 6.401465 0.120422 -0.675832 31 6 0 7.651554 0.473550 -1.265737 32 1 0 -1.516167 -1.984542 1.025808 33 1 0 -0.338949 1.115953 1.145652 34 1 0 -1.705547 0.376911 1.999106 35 1 0 -0.101742 -2.047472 -1.677238 36 1 0 -1.756314 -2.606972 -1.386004 37 1 0 -0.393780 -3.444133 -0.632780 38 1 0 -1.027184 1.259512 -1.300503 39 1 0 -2.679514 0.075289 -2.539577 40 1 0 -5.971723 -1.259392 0.891295 41 1 0 -5.066858 -0.257689 -3.176752 42 1 0 -3.654083 1.967718 2.355117 43 1 0 3.073913 -1.158350 3.220854 44 1 0 -3.099287 4.356413 -1.000694 45 1 0 5.085771 -0.766961 2.307100 46 1 0 3.138001 -0.301501 -1.477871 47 1 0 7.227699 -0.153382 1.292447 48 1 0 5.299069 0.313022 -2.512655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433430 0.000000 3 F 8.724216 4.673598 0.000000 4 O 4.518477 4.240069 6.279806 0.000000 5 N 4.941166 3.369973 6.039895 2.975022 0.000000 6 N 2.557699 5.337619 8.666712 3.075692 4.859178 7 N 5.852156 4.488474 6.283809 2.841098 1.350211 8 N 7.008587 4.511765 5.880298 4.799386 2.183554 9 N 9.328421 12.824820 15.686765 9.475605 11.223589 10 C 3.786564 2.865861 5.650521 1.406457 2.456047 11 C 2.829567 3.119050 6.344928 2.384935 3.809210 12 C 3.543306 2.884014 6.361675 2.398260 1.445155 13 C 4.970114 2.361542 4.124113 2.411447 2.822511 14 C 3.954060 4.140518 6.358364 2.807431 4.993354 15 C 1.743236 4.157654 7.805797 2.977076 4.290845 16 C 5.210247 1.351953 3.580576 3.719872 3.282701 17 C 6.197040 3.606242 3.605027 2.741956 3.624345 18 C 2.533447 6.251923 9.921620 4.310576 5.665145 19 C 6.521047 2.334063 2.340048 4.850428 4.315322 20 C 7.351623 4.101257 2.350004 4.127310 4.583474 21 C 5.785887 3.399631 5.780857 4.212643 1.338844 22 C 1.710285 5.996625 10.106027 5.029068 5.791694 23 C 7.462405 3.583536 1.340257 4.976950 4.846857 24 C 3.971362 7.626330 11.066937 5.110505 6.666642 25 C 6.971953 4.997154 6.157560 4.057040 2.084010 26 C 4.692258 8.702100 12.365317 6.453695 7.744263 27 C 4.963193 8.061139 11.000586 4.867424 6.837376 28 C 6.063304 9.975268 13.459928 7.382177 8.796931 29 C 6.277349 9.419405 12.212190 6.038013 8.007103 30 C 6.748360 10.301835 13.394354 7.207001 8.918188 31 C 8.171126 11.690202 14.646896 8.435912 10.173217 32 H 2.788372 2.391904 6.061087 3.296030 4.032849 33 H 3.236645 3.872082 7.397211 2.524756 2.072514 34 H 3.184762 2.297558 6.429507 3.339603 2.055353 35 H 4.386930 4.974140 6.909980 2.510693 5.181551 36 H 4.820646 3.959640 5.425350 3.092923 5.111928 37 H 3.909455 4.667216 7.042208 3.831388 5.900315 38 H 5.131386 4.526915 6.302543 0.971617 2.522103 39 H 6.390549 4.478974 4.486515 2.329508 3.892090 40 H 6.939091 2.573554 2.603296 5.817702 4.983202 41 H 8.298962 5.180626 2.589107 4.749577 5.407961 42 H 5.648214 2.991228 5.848472 4.863948 2.123785 43 H 2.442464 6.800095 11.063084 6.058325 6.587000 44 H 7.925154 5.990411 6.566547 4.655566 3.121599 45 H 4.421186 8.664681 12.603353 6.928205 7.921618 46 H 4.892586 7.453039 10.082602 3.979361 6.236249 47 H 6.760154 10.823935 14.448682 8.405869 9.670251 48 H 7.097969 9.901930 12.328691 6.219847 8.365251 6 7 8 9 10 6 N 0.000000 7 N 5.204248 0.000000 8 N 7.028855 2.251474 0.000000 9 N 7.589673 10.928263 13.015645 0.000000 10 C 3.206311 2.955301 4.401961 10.344681 0.000000 11 C 2.479839 4.452474 5.824867 10.010362 1.553481 12 C 3.578672 2.420384 3.594063 10.433178 1.543458 13 C 4.636232 3.280937 4.147229 11.760786 1.526420 14 C 2.980764 5.377117 6.881305 10.012333 2.539416 15 C 1.295276 4.924651 6.456404 8.845459 2.526165 16 C 5.505435 4.074060 4.245691 12.877476 2.557936 17 C 5.434208 3.598193 4.517505 12.114004 2.540597 18 C 1.375815 6.065105 7.817163 6.845021 4.389916 19 C 6.826950 4.960161 4.705676 14.160289 3.846164 20 C 6.768997 4.565291 4.953382 13.457878 3.829750 21 C 6.083716 2.197316 1.321118 12.484985 3.520794 22 C 2.309369 6.452679 7.902999 7.752184 4.739268 23 C 7.345224 5.140301 5.021189 14.397708 4.310267 24 C 2.448551 6.839152 8.751595 5.378747 5.506121 25 C 6.509856 1.320299 1.352119 12.078684 4.057654 26 C 3.734602 7.966555 9.785666 4.820140 6.773437 27 C 2.820664 6.750689 8.845773 4.820468 5.595308 28 C 4.865378 8.866241 10.773861 3.501932 7.877978 29 C 4.202124 7.787343 9.924667 3.501710 6.886910 30 C 5.056140 8.789488 10.841457 2.586251 7.931261 31 C 6.448596 9.943029 12.020613 1.159574 9.251078 32 H 3.318618 4.916824 5.905591 10.905131 2.132806 33 H 3.018520 2.715309 4.196019 9.465850 2.150647 34 H 3.978306 3.295412 3.911179 11.034952 2.194117 35 H 2.728101 5.317585 7.084679 9.208040 2.809797 36 H 4.013432 5.452044 6.765691 10.960104 2.750839 37 H 3.219107 6.383889 7.831061 10.050982 3.485424 38 H 3.790421 2.022742 4.123667 9.717764 1.926987 39 H 5.191807 3.546971 4.890718 11.395401 2.708296 40 H 7.568831 5.763591 5.187842 15.011316 4.704377 41 H 7.498612 5.172443 5.592281 13.846229 4.699438 42 H 6.387241 3.221637 2.148650 13.042077 3.915850 43 H 3.348734 7.281980 8.627167 7.722345 5.747016 44 H 7.239862 2.096559 2.144286 12.326619 4.891220 45 H 4.094965 8.303504 9.956698 5.620073 7.044614 46 H 2.439096 6.067815 8.220645 5.636901 4.839982 47 H 5.828570 9.780563 11.619328 3.483845 8.844217 48 H 4.828670 7.987526 10.189984 3.483535 7.230789 11 12 13 14 15 11 C 0.000000 12 C 2.538276 0.000000 13 C 2.516121 2.524394 0.000000 14 C 1.526016 3.890852 3.054008 0.000000 15 C 1.500162 2.876505 3.848267 2.482253 0.000000 16 C 3.166279 3.065148 1.390058 3.838593 4.484043 17 C 3.538531 3.649035 1.392207 3.573179 4.871471 18 C 3.660008 4.401073 5.861166 4.259253 2.213813 19 C 4.436981 4.368962 2.443194 4.849792 5.816368 20 C 4.712587 4.803901 2.431752 4.633061 6.126363 21 C 4.793265 2.523243 3.432190 5.994419 5.377006 22 C 3.901931 4.473838 6.137236 4.769721 2.429266 23 C 5.049947 5.066275 2.783863 5.155739 6.497179 24 C 4.919920 5.544819 6.994128 5.289980 3.574091 25 C 5.581894 3.464060 3.998272 6.491639 6.157174 26 C 6.148155 6.642000 8.275863 6.582196 4.716049 27 C 5.193921 5.856757 7.018436 5.293079 4.109246 28 C 7.334851 7.787575 9.377964 7.640683 5.960127 29 C 6.552311 7.127283 8.284408 6.557500 5.490954 30 C 7.512505 8.004014 9.386097 7.633867 6.288032 31 C 8.884212 9.333583 10.683963 8.931739 7.696452 32 H 1.090410 2.802033 2.632181 2.152568 2.108892 33 H 2.846996 1.088497 3.443979 4.169453 2.625631 34 H 2.715794 1.085477 2.893246 4.193736 3.015362 35 H 2.153254 4.161432 3.517023 1.086995 2.720450 36 H 2.163791 4.222168 2.678622 1.088683 3.432373 37 H 2.157602 4.687470 3.994299 1.088448 2.727163 38 H 3.217883 2.428081 2.676730 3.756312 3.736717 39 H 3.718468 3.897175 2.125198 3.561222 4.885827 40 H 5.153878 5.039867 3.415772 5.640476 6.466074 41 H 5.587763 5.716839 3.414000 5.323780 6.974828 42 H 4.944723 2.859080 3.758419 6.230464 5.516979 43 H 4.933376 5.329911 7.130598 5.814582 3.485183 44 H 6.436078 4.443705 4.779872 7.212158 7.011220 45 H 6.334659 6.773245 8.533460 6.910955 4.843340 46 H 4.540148 5.301730 6.187168 4.506301 3.702327 47 H 8.272176 8.666221 10.353244 8.623800 6.853526 48 H 7.012331 7.592156 8.541515 6.864689 6.119756 16 17 18 19 20 16 C 0.000000 17 C 2.366274 0.000000 18 C 6.619035 6.743653 0.000000 19 C 1.380350 2.780327 7.973318 0.000000 20 C 2.749455 1.388173 8.081401 2.420981 0.000000 21 C 3.410948 4.182108 6.837010 4.138413 4.803953 22 C 6.631851 7.218653 1.368580 7.985830 8.492445 23 C 2.357773 2.379777 8.595397 1.383271 1.382083 24 C 7.888216 7.715409 1.466497 9.231527 9.083694 25 C 4.525842 4.135300 7.347750 5.119612 4.765891 26 C 9.090146 9.062557 2.502853 10.451075 10.430072 27 C 8.092441 7.500839 2.474474 9.379735 8.865009 28 C 10.282510 10.052038 3.768516 11.633366 11.429454 29 C 9.408335 8.663588 3.750610 10.677079 10.014753 30 C 10.429847 9.878055 4.258801 11.740743 11.245810 31 C 11.772754 11.092731 5.685458 13.067600 12.448311 32 H 2.762514 3.831069 4.305352 3.980808 4.797322 33 H 4.117830 4.453438 3.631475 5.440120 5.703983 34 H 2.948165 4.200712 4.651662 4.234451 5.202656 35 H 4.557485 3.782315 4.045260 5.572655 4.940352 36 H 3.380818 2.936855 5.318459 4.155765 3.786753 37 H 4.559820 4.568876 4.300742 5.513341 5.517288 38 H 3.949193 2.842183 4.895810 4.994588 4.150749 39 H 3.343331 1.079621 6.517607 3.859906 2.142434 40 H 2.146503 3.859162 8.638093 1.078886 3.402940 41 H 3.828933 2.159408 8.837480 3.391526 1.079593 42 H 3.353571 4.695463 7.066287 4.017768 5.210553 43 H 7.544206 8.250285 2.210310 8.889872 9.512501 44 H 5.393351 4.648210 8.085635 5.858484 5.160367 45 H 9.206129 9.448428 2.733131 10.574076 10.794110 46 H 7.339149 6.553538 2.660360 8.577777 7.901990 47 H 11.206786 11.074435 4.640878 12.568401 12.452194 48 H 9.751103 8.751550 4.615184 10.961405 10.064429 21 22 23 24 25 21 C 0.000000 22 C 6.794594 0.000000 23 C 4.761423 8.801131 0.000000 24 C 7.896997 2.531792 9.738287 0.000000 25 C 2.087192 7.657339 5.202126 8.123192 0.000000 26 C 8.912074 3.017738 11.033349 1.399114 9.211201 27 C 8.142951 3.764973 9.692630 1.398731 8.033540 28 C 9.995644 4.397476 12.129861 2.417564 10.092377 29 C 9.314026 4.943837 10.918861 2.418325 9.025792 30 C 10.182062 5.202124 12.082424 2.792497 10.011538 31 C 11.437432 6.605329 13.347377 4.219174 11.124999 32 H 4.767325 4.221242 4.829638 5.677526 5.908299 33 H 3.238241 3.781108 6.088280 4.662738 3.880067 34 H 2.642304 4.406645 5.187402 5.938130 4.126742 35 H 6.316204 4.846664 5.701288 4.826434 6.494257 36 H 5.972404 5.788614 4.296453 6.344347 6.424828 37 H 6.863798 4.692703 5.909486 5.329460 7.510084 38 H 3.744392 5.590552 5.040063 5.600091 3.221368 39 H 4.667904 7.183008 3.362953 7.319134 4.212918 40 H 4.590193 8.503089 2.156423 9.959865 5.817813 41 H 5.634971 9.354037 2.137044 9.740898 5.273589 42 H 1.077114 6.822624 4.896019 8.239069 3.143603 43 H 7.510567 1.076283 9.768500 2.937854 8.441202 44 H 3.128074 8.504517 5.727132 8.733177 1.077063 45 H 8.999952 2.719127 11.276577 2.156636 9.517262 46 H 7.567259 4.027404 8.792770 2.139492 7.355978 47 H 10.826236 5.055288 13.115518 3.397025 10.980670 48 H 9.688304 5.882220 11.070230 3.398094 9.187841 26 27 28 29 30 26 C 0.000000 27 C 2.409095 0.000000 28 C 1.381126 2.782172 0.000000 29 C 2.782993 1.382010 2.421670 0.000000 30 C 2.404923 2.404244 1.399017 1.397783 0.000000 31 C 3.708784 3.708928 2.447011 2.446681 1.426677 32 H 6.798920 6.118389 8.060083 7.492802 8.367517 33 H 5.702982 5.017582 6.813014 6.248770 7.052806 34 H 6.926385 6.457366 8.164220 7.769372 8.540769 35 H 6.178770 4.575783 7.104288 5.757544 6.927790 36 H 7.654315 6.269000 8.695239 7.498584 8.630898 37 H 6.517409 5.458545 7.590746 6.699237 7.673544 38 H 6.893380 5.306170 7.759673 6.384600 7.541390 39 H 8.694883 6.927000 9.576570 7.997733 9.270370 40 H 11.122674 10.213493 12.353343 11.538130 12.548130 41 H 11.112811 9.389152 12.037405 10.459180 11.743935 42 H 9.189198 8.638958 10.351618 9.865098 10.663639 43 H 2.908087 4.307775 4.241077 5.305479 5.281290 44 H 9.823983 8.504123 10.603846 9.388748 10.407374 45 H 1.080621 3.394007 2.125333 3.863551 3.378814 46 H 3.383140 1.079584 3.861669 2.140835 3.386959 47 H 2.140117 3.862378 1.080218 3.399824 2.152151 48 H 3.863337 2.141622 3.399978 1.080356 2.150882 31 32 33 34 35 31 C 0.000000 32 H 9.764245 0.000000 33 H 8.371117 3.318625 0.000000 34 H 9.910796 2.561179 1.772614 0.000000 35 H 8.163239 3.051395 4.246438 4.686719 0.000000 36 H 9.900104 2.502384 4.719998 4.512772 1.770725 37 H 8.970857 2.478119 4.894917 4.821612 1.768287 38 H 8.714323 4.021780 2.545182 3.482324 3.454638 39 H 10.416921 4.278813 4.487999 4.651798 3.448863 40 H 13.901422 4.516184 6.118423 4.701594 6.455626 41 H 12.881952 5.766363 6.551580 6.204082 5.486734 42 H 11.964971 4.685948 3.630210 2.540512 6.708261 43 H 6.614180 5.154576 4.596362 5.166521 5.904797 44 H 11.433610 6.842565 4.767268 5.174722 7.103009 45 H 4.570259 6.834457 5.858491 6.893860 6.665204 46 H 4.584525 5.546378 4.580526 6.000797 3.685661 47 H 2.667771 8.937529 7.673781 8.976829 8.131869 48 H 2.667351 8.015420 6.768689 8.332150 5.953033 36 37 38 39 40 36 H 0.000000 37 H 1.767678 0.000000 38 H 3.935562 4.792842 0.000000 39 H 3.062279 4.609423 2.380732 0.000000 40 H 4.977120 6.181370 5.966349 4.938713 0.000000 41 H 4.436847 6.201845 4.705442 2.493247 4.286163 42 H 6.206875 6.988937 4.556941 5.337518 4.234202 43 H 6.830282 5.665704 6.565647 8.234461 9.341337 44 H 7.102167 8.264603 3.738220 4.568632 6.585422 45 H 7.989918 6.770202 7.381708 9.192351 11.158636 46 H 5.410911 4.802478 4.451627 5.925594 9.461372 47 H 9.690547 8.521882 8.767140 10.624950 13.251751 48 H 7.718429 7.075215 6.510502 7.982169 11.878135 41 42 43 44 45 41 H 0.000000 42 H 6.127801 0.000000 43 H 10.392917 7.469119 0.000000 44 H 5.467770 4.156336 9.292065 0.000000 45 H 11.550233 9.157829 2.244038 10.207136 0.000000 46 H 8.379011 8.122410 4.776642 7.799206 4.282110 47 H 13.082077 11.137392 4.688566 11.499712 2.448234 48 H 10.402845 10.324348 6.323716 9.442850 4.943875 46 47 48 46 H 0.000000 47 H 4.941885 0.000000 48 H 2.473587 4.291381 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900897 0.0620266 0.0603177 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3737036502 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3338877623 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125083.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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 238. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 2226 2075. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 968. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 1612 988. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55927188 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 0.000000678 -0.000003248 -0.000002029 2 9 0.000000399 -0.000003327 -0.000000827 3 9 0.000000103 0.000000023 -0.000000528 4 8 -0.000000235 0.000001384 0.000000633 5 7 -0.000000530 -0.000001668 0.000002911 6 7 0.000000306 0.000000141 -0.000001444 7 7 -0.000000844 -0.000000221 0.000003993 8 7 -0.000000989 -0.000002159 0.000005095 9 7 -0.000000388 0.000004806 0.000000363 10 6 0.000000001 -0.000000281 0.000000027 11 6 0.000000432 -0.000000612 -0.000001861 12 6 -0.000000187 -0.000001785 0.000001343 13 6 0.000000030 -0.000000217 -0.000000130 14 6 0.000000596 0.000001008 -0.000003096 15 6 0.000000406 -0.000001060 -0.000001682 16 6 0.000000245 -0.000001718 -0.000000568 17 6 -0.000000114 0.000001407 0.000000176 18 6 0.000000352 -0.000000665 -0.000001289 19 6 0.000000274 -0.000001692 -0.000000677 20 6 -0.000000104 0.000001514 0.000000017 21 6 -0.000000555 -0.000002933 0.000003671 22 6 0.000000506 -0.000002494 -0.000001655 23 6 0.000000088 -0.000000045 -0.000000399 24 6 0.000000187 0.000000488 -0.000000975 25 6 -0.000001031 -0.000000556 0.000005161 26 6 0.000000244 -0.000000213 -0.000001021 27 6 -0.000000032 0.000002331 -0.000000600 28 6 0.000000078 0.000000890 -0.000000692 29 6 -0.000000161 0.000003448 -0.000000231 30 6 -0.000000090 0.000002737 -0.000000292 31 6 -0.000000326 0.000003858 0.000000102 32 1 0.000000635 -0.000001806 -0.000002375 33 1 -0.000000247 -0.000001633 0.000001650 34 1 0.000000046 -0.000003160 0.000000783 35 1 0.000000410 0.000002199 -0.000002587 36 1 0.000000600 0.000001338 -0.000003180 37 1 0.000000903 0.000000724 -0.000004419 38 1 -0.000000501 0.000001429 0.000001900 39 1 -0.000000280 0.000002606 0.000000470 40 1 0.000000410 -0.000002905 -0.000001013 41 1 -0.000000238 0.000002772 0.000000238 42 1 -0.000000386 -0.000004183 0.000003076 43 1 0.000000583 -0.000003415 -0.000001697 44 1 -0.000001372 0.000000454 0.000006197 45 1 0.000000396 -0.000001626 -0.000001352 46 1 -0.000000082 0.000002865 -0.000000553 47 1 0.000000129 0.000000337 -0.000000716 48 1 -0.000000349 0.000004862 0.000000079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006197 RMS 0.000001820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000058 RMS 0.000000011 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= 1.05D-11 DEPred=-2.72D-11 R=-3.84D-01 Trust test=-3.84D-01 RLast= 6.40D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00126 0.00306 0.00344 0.00387 0.00638 Eigenvalues --- 0.00868 0.00988 0.01310 0.01502 0.01607 Eigenvalues --- 0.01813 0.01876 0.01977 0.02123 0.02134 Eigenvalues --- 0.02181 0.02187 0.02202 0.02233 0.02238 Eigenvalues --- 0.02245 0.02252 0.02256 0.02287 0.02299 Eigenvalues --- 0.02308 0.02317 0.02321 0.02335 0.02515 Eigenvalues --- 0.02547 0.02669 0.03242 0.03330 0.04063 Eigenvalues --- 0.04783 0.04960 0.05239 0.05476 0.05671 Eigenvalues --- 0.05744 0.05760 0.06049 0.06625 0.06822 Eigenvalues --- 0.07599 0.08355 0.08612 0.09401 0.12496 Eigenvalues --- 0.14582 0.15323 0.15499 0.15991 0.15997 Eigenvalues --- 0.16000 0.16004 0.16007 0.16016 0.16023 Eigenvalues --- 0.16027 0.16081 0.16112 0.16591 0.17423 Eigenvalues --- 0.18146 0.20153 0.20689 0.21856 0.22190 Eigenvalues --- 0.22417 0.22814 0.23138 0.23990 0.24125 Eigenvalues --- 0.24287 0.24739 0.24809 0.24974 0.25059 Eigenvalues --- 0.25245 0.25898 0.26757 0.27123 0.28000 Eigenvalues --- 0.28690 0.29508 0.30093 0.30839 0.32394 Eigenvalues --- 0.33315 0.33824 0.34246 0.34812 0.34972 Eigenvalues --- 0.35037 0.35059 0.35367 0.35551 0.35886 Eigenvalues --- 0.35940 0.35949 0.36000 0.36028 0.36068 Eigenvalues --- 0.36153 0.36387 0.36525 0.36555 0.37070 Eigenvalues --- 0.37583 0.41806 0.42511 0.42752 0.43109 Eigenvalues --- 0.43554 0.44859 0.45487 0.46501 0.47046 Eigenvalues --- 0.47292 0.47533 0.48047 0.48336 0.48462 Eigenvalues --- 0.48700 0.49898 0.50500 0.51439 0.52873 Eigenvalues --- 0.53526 0.53930 0.56300 0.57038 0.62000 Eigenvalues --- 0.65259 0.66775 1.28772 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-1.75291055D-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: 0.88260 0.11740 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000233 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29424 -0.00000 0.00000 -0.00000 -0.00000 3.29424 R2 3.23197 -0.00000 0.00000 -0.00000 -0.00000 3.23197 R3 2.55482 -0.00000 0.00000 -0.00000 -0.00000 2.55482 R4 2.53272 0.00000 0.00000 0.00000 0.00000 2.53272 R5 2.65782 -0.00000 0.00000 -0.00000 0.00000 2.65782 R6 1.83609 -0.00000 -0.00000 -0.00000 -0.00000 1.83609 R7 2.55153 -0.00000 0.00000 -0.00000 -0.00000 2.55153 R8 2.73095 -0.00000 0.00000 -0.00000 -0.00000 2.73095 R9 2.53005 -0.00000 -0.00000 -0.00000 -0.00000 2.53005 R10 2.44772 0.00000 -0.00000 0.00000 0.00000 2.44772 R11 2.59991 0.00000 -0.00000 0.00000 0.00000 2.59991 R12 2.49500 -0.00000 -0.00000 -0.00000 -0.00000 2.49500 R13 2.49655 0.00000 0.00000 0.00000 0.00000 2.49655 R14 2.55513 0.00000 0.00000 0.00000 0.00000 2.55513 R15 2.19128 0.00000 -0.00000 0.00000 0.00000 2.19128 R16 2.93565 0.00000 0.00000 -0.00000 -0.00000 2.93565 R17 2.91671 -0.00000 -0.00000 0.00000 0.00000 2.91671 R18 2.88452 -0.00000 -0.00000 -0.00000 -0.00000 2.88452 R19 2.88375 0.00000 -0.00000 0.00000 0.00000 2.88375 R20 2.83490 0.00000 -0.00000 0.00000 0.00000 2.83490 R21 2.06058 -0.00000 0.00000 -0.00000 -0.00000 2.06058 R22 2.05696 -0.00000 -0.00000 -0.00000 -0.00000 2.05696 R23 2.05125 -0.00000 0.00000 -0.00000 -0.00000 2.05125 R24 2.62683 -0.00000 -0.00000 -0.00000 -0.00000 2.62683 R25 2.63089 -0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 0.00000 0.00000 -0.00000 0.00000 2.05412 R27 2.05731 -0.00000 0.00000 -0.00000 -0.00000 2.05731 R28 2.05687 0.00000 0.00000 -0.00000 0.00000 2.05687 R29 2.60848 -0.00000 0.00000 -0.00000 -0.00000 2.60848 R30 2.62327 0.00000 -0.00000 0.00000 0.00000 2.62327 R31 2.04019 -0.00000 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3.13998 -0.00000 0.00000 0.00000 0.00000 3.13998 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00024 -0.00000 -0.00000 -0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13897 -0.00000 -0.00000 -0.00000 -0.00000 3.13897 D120 -0.00120 -0.00000 -0.00000 -0.00000 -0.00000 -0.00120 D121 0.00059 -0.00000 0.00000 0.00000 0.00000 0.00059 D122 3.14076 -0.00000 -0.00000 0.00000 -0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D124 -0.00142 -0.00000 -0.00000 0.00000 -0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000015 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-4.483222D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746894 -1.564130 2.599602 2 9 0 -3.557590 -0.955812 1.729735 3 9 0 -6.923195 -0.957233 -1.512983 4 8 0 -0.782840 0.323481 -1.210053 5 7 0 -2.190903 1.985916 0.815885 6 7 0 1.565310 -1.041174 0.233480 7 7 0 -1.983117 2.729346 -0.291909 8 7 0 -3.806828 3.454478 0.811448 9 7 0 8.667535 0.760217 -1.745543 10 6 0 -1.504055 -0.181388 -0.113204 11 6 0 -0.862954 -1.542767 0.272720 12 6 0 -1.381219 0.814032 1.059959 13 6 0 -2.968624 -0.393990 -0.487100 14 6 0 -0.774573 -2.470498 -0.935680 15 6 0 0.493556 -1.360723 0.886909 16 6 0 -3.929622 -0.773399 0.442842 17 6 0 -3.407214 -0.212899 -1.795949 18 6 0 2.658498 -0.932430 1.061720 19 6 0 -5.260531 -0.969395 0.133598 20 6 0 -4.733927 -0.399046 -2.159552 21 6 0 -3.286714 2.421440 1.449936 22 6 0 2.399190 -1.179554 2.382592 23 6 0 -5.637088 -0.774507 -1.183089 24 6 0 3.955957 -0.572925 0.480369 25 6 0 -2.977227 3.597039 -0.246694 26 6 0 5.120941 -0.527797 1.253864 27 6 0 4.037536 -0.266543 -0.881954 28 6 0 6.333093 -0.184594 0.687817 29 6 0 5.244981 0.077278 -1.459722 30 6 0 6.401465 0.120423 -0.675832 31 6 0 7.651553 0.473550 -1.265737 32 1 0 -1.516167 -1.984541 1.025808 33 1 0 -0.338949 1.115954 1.145651 34 1 0 -1.705547 0.376912 1.999106 35 1 0 -0.101741 -2.047473 -1.677237 36 1 0 -1.756314 -2.606973 -1.386003 37 1 0 -0.393780 -3.444134 -0.632779 38 1 0 -1.027184 1.259512 -1.300504 39 1 0 -2.679514 0.075287 -2.539577 40 1 0 -5.971723 -1.259392 0.891295 41 1 0 -5.066858 -0.257691 -3.176753 42 1 0 -3.654083 1.967719 2.355117 43 1 0 3.073913 -1.158350 3.220854 44 1 0 -3.099287 4.356413 -1.000695 45 1 0 5.085773 -0.766969 2.307098 46 1 0 3.137999 -0.301493 -1.477869 47 1 0 7.227700 -0.153390 1.292445 48 1 0 5.299067 0.313030 -2.512653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433430 0.000000 3 F 8.724216 4.673598 0.000000 4 O 4.518477 4.240069 6.279805 0.000000 5 N 4.941166 3.369973 6.039895 2.975022 0.000000 6 N 2.557699 5.337619 8.666712 3.075692 4.859178 7 N 5.852156 4.488474 6.283809 2.841098 1.350211 8 N 7.008588 4.511765 5.880298 4.799386 2.183554 9 N 9.328420 12.824819 15.686764 9.475604 11.223588 10 C 3.786564 2.865861 5.650521 1.406457 2.456047 11 C 2.829567 3.119050 6.344928 2.384935 3.809210 12 C 3.543306 2.884014 6.361675 2.398260 1.445155 13 C 4.970114 2.361542 4.124113 2.411447 2.822511 14 C 3.954059 4.140518 6.358364 2.807431 4.993354 15 C 1.743236 4.157654 7.805797 2.977076 4.290845 16 C 5.210247 1.351953 3.580576 3.719872 3.282701 17 C 6.197040 3.606241 3.605027 2.741955 3.624345 18 C 2.533447 6.251923 9.921620 4.310577 5.665145 19 C 6.521047 2.334063 2.340048 4.850428 4.315322 20 C 7.351624 4.101257 2.350004 4.127310 4.583474 21 C 5.785887 3.399630 5.780857 4.212643 1.338844 22 C 1.710285 5.996625 10.106028 5.029068 5.791695 23 C 7.462405 3.583536 1.340257 4.976950 4.846857 24 C 3.971362 7.626330 11.066936 5.110505 6.666642 25 C 6.971954 4.997153 6.157560 4.057040 2.084010 26 C 4.692258 8.702101 12.365317 6.453696 7.744265 27 C 4.963193 8.061138 11.000585 4.867422 6.837373 28 C 6.063304 9.975269 13.459928 7.382178 8.796933 29 C 6.277349 9.419404 12.212189 6.038011 8.007100 30 C 6.748360 10.301835 13.394354 7.207001 8.918187 31 C 8.171126 11.690201 14.646895 8.435911 10.173216 32 H 2.788372 2.391904 6.061087 3.296030 4.032849 33 H 3.236646 3.872081 7.397211 2.524756 2.072514 34 H 3.184762 2.297558 6.429507 3.339603 2.055353 35 H 4.386930 4.974140 6.909980 2.510693 5.181551 36 H 4.820646 3.959640 5.425350 3.092923 5.111928 37 H 3.909455 4.667217 7.042208 3.831388 5.900315 38 H 5.131387 4.526915 6.302543 0.971617 2.522103 39 H 6.390549 4.478974 4.486515 2.329508 3.892090 40 H 6.939092 2.573554 2.603296 5.817702 4.983202 41 H 8.298962 5.180626 2.589107 4.749577 5.407961 42 H 5.648214 2.991227 5.848473 4.863948 2.123785 43 H 2.442464 6.800095 11.063084 6.058325 6.587000 44 H 7.925155 5.990411 6.566547 4.655566 3.121599 45 H 4.421187 8.664683 12.603354 6.928207 7.921622 46 H 4.892586 7.453037 10.082601 3.979358 6.236243 47 H 6.760155 10.823935 14.448682 8.405870 9.670254 48 H 7.097969 9.901928 12.328689 6.219844 8.365247 6 7 8 9 10 6 N 0.000000 7 N 5.204248 0.000000 8 N 7.028855 2.251474 0.000000 9 N 7.589673 10.928262 13.015644 0.000000 10 C 3.206311 2.955301 4.401961 10.344680 0.000000 11 C 2.479839 4.452474 5.824867 10.010362 1.553481 12 C 3.578672 2.420384 3.594063 10.433177 1.543458 13 C 4.636231 3.280937 4.147229 11.760785 1.526420 14 C 2.980764 5.377117 6.881305 10.012333 2.539416 15 C 1.295276 4.924651 6.456404 8.845458 2.526165 16 C 5.505435 4.074060 4.245691 12.877475 2.557936 17 C 5.434208 3.598193 4.517506 12.114003 2.540597 18 C 1.375815 6.065106 7.817163 6.845021 4.389916 19 C 6.826950 4.960160 4.705676 14.160288 3.846164 20 C 6.768997 4.565291 4.953382 13.457878 3.829750 21 C 6.083716 2.197316 1.321118 12.484984 3.520794 22 C 2.309369 6.452679 7.903000 7.752184 4.739268 23 C 7.345224 5.140301 5.021189 14.397707 4.310267 24 C 2.448551 6.839152 8.751595 5.378747 5.506121 25 C 6.509856 1.320299 1.352119 12.078683 4.057654 26 C 3.734602 7.966557 9.785669 4.820140 6.773438 27 C 2.820664 6.750686 8.845770 4.820468 5.595307 28 C 4.865378 8.866243 10.773863 3.501932 7.877978 29 C 4.202124 7.787340 9.924663 3.501710 6.886909 30 C 5.056140 8.789488 10.841456 2.586251 7.931260 31 C 6.448596 9.943029 12.020612 1.159574 9.251078 32 H 3.318618 4.916824 5.905591 10.905130 2.132806 33 H 3.018520 2.715309 4.196019 9.465850 2.150647 34 H 3.978305 3.295412 3.911179 11.034952 2.194117 35 H 2.728101 5.317585 7.084679 9.208040 2.809797 36 H 4.013432 5.452044 6.765691 10.960104 2.750839 37 H 3.219107 6.383889 7.831061 10.050982 3.485424 38 H 3.790421 2.022742 4.123668 9.717764 1.926987 39 H 5.191807 3.546972 4.890719 11.395400 2.708296 40 H 7.568831 5.763590 5.187842 15.011316 4.704377 41 H 7.498612 5.172443 5.592281 13.846229 4.699438 42 H 6.387241 3.221637 2.148650 13.042076 3.915850 43 H 3.348734 7.281981 8.627168 7.722345 5.747017 44 H 7.239862 2.096559 2.144286 12.326618 4.891220 45 H 4.094965 8.303509 9.956703 5.620073 7.044615 46 H 2.439096 6.067809 8.220639 5.636901 4.839979 47 H 5.828570 9.780567 11.619332 3.483845 8.844218 48 H 4.828670 7.987521 10.189978 3.483534 7.230787 11 12 13 14 15 11 C 0.000000 12 C 2.538276 0.000000 13 C 2.516120 2.524394 0.000000 14 C 1.526016 3.890852 3.054008 0.000000 15 C 1.500162 2.876505 3.848267 2.482253 0.000000 16 C 3.166279 3.065148 1.390058 3.838593 4.484043 17 C 3.538531 3.649035 1.392207 3.573179 4.871471 18 C 3.660008 4.401073 5.861166 4.259253 2.213813 19 C 4.436981 4.368962 2.443194 4.849792 5.816368 20 C 4.712587 4.803901 2.431752 4.633061 6.126363 21 C 4.793265 2.523243 3.432190 5.994419 5.377006 22 C 3.901931 4.473839 6.137236 4.769721 2.429266 23 C 5.049947 5.066275 2.783863 5.155739 6.497179 24 C 4.919920 5.544819 6.994128 5.289980 3.574091 25 C 5.581894 3.464060 3.998272 6.491639 6.157174 26 C 6.148155 6.642002 8.275864 6.582194 4.716049 27 C 5.193921 5.856754 7.018435 5.293080 4.109246 28 C 7.334851 7.787577 9.377964 7.640682 5.960127 29 C 6.552310 7.127280 8.284407 6.557501 5.490953 30 C 7.512505 8.004013 9.386096 7.633866 6.288032 31 C 8.884211 9.333582 10.683963 8.931739 7.696452 32 H 1.090410 2.802033 2.632181 2.152568 2.108892 33 H 2.846996 1.088497 3.443979 4.169453 2.625631 34 H 2.715794 1.085477 2.893246 4.193736 3.015362 35 H 2.153254 4.161432 3.517023 1.086995 2.720450 36 H 2.163791 4.222168 2.678622 1.088683 3.432373 37 H 2.157602 4.687470 3.994299 1.088448 2.727163 38 H 3.217883 2.428081 2.676730 3.756312 3.736717 39 H 3.718468 3.897175 2.125198 3.561222 4.885827 40 H 5.153878 5.039867 3.415772 5.640477 6.466074 41 H 5.587763 5.716839 3.414000 5.323779 6.974828 42 H 4.944723 2.859080 3.758419 6.230464 5.516979 43 H 4.933376 5.329912 7.130598 5.814582 3.485183 44 H 6.436078 4.443705 4.779872 7.212158 7.011220 45 H 6.334659 6.773249 8.533461 6.910953 4.843340 46 H 4.540148 5.301725 6.187165 4.506303 3.702327 47 H 8.272176 8.666224 10.353245 8.623799 6.853526 48 H 7.012331 7.592152 8.541513 6.864690 6.119756 16 17 18 19 20 16 C 0.000000 17 C 2.366274 0.000000 18 C 6.619035 6.743653 0.000000 19 C 1.380350 2.780327 7.973318 0.000000 20 C 2.749455 1.388173 8.081401 2.420981 0.000000 21 C 3.410948 4.182108 6.837010 4.138413 4.803954 22 C 6.631851 7.218653 1.368580 7.985830 8.492445 23 C 2.357773 2.379777 8.595397 1.383271 1.382083 24 C 7.888216 7.715408 1.466497 9.231527 9.083694 25 C 4.525842 4.135300 7.347750 5.119612 4.765891 26 C 9.090147 9.062558 2.502853 10.451076 10.430073 27 C 8.092440 7.500838 2.474474 9.379734 8.865008 28 C 10.282511 10.052039 3.768516 11.633366 11.429455 29 C 9.408334 8.663587 3.750610 10.677078 10.014752 30 C 10.429847 9.878054 4.258801 11.740743 11.245809 31 C 11.772754 11.092730 5.685458 13.067599 12.448311 32 H 2.762514 3.831069 4.305352 3.980808 4.797322 33 H 4.117830 4.453438 3.631475 5.440120 5.703983 34 H 2.948165 4.200713 4.651662 4.234451 5.202656 35 H 4.557485 3.782315 4.045260 5.572655 4.940352 36 H 3.380818 2.936854 5.318459 4.155765 3.786753 37 H 4.559820 4.568876 4.300742 5.513341 5.517288 38 H 3.949193 2.842183 4.895811 4.994588 4.150749 39 H 3.343331 1.079621 6.517607 3.859906 2.142434 40 H 2.146503 3.859162 8.638093 1.078886 3.402940 41 H 3.828933 2.159408 8.837480 3.391526 1.079593 42 H 3.353572 4.695464 7.066287 4.017769 5.210554 43 H 7.544206 8.250285 2.210310 8.889872 9.512501 44 H 5.393350 4.648210 8.085636 5.858484 5.160367 45 H 9.206130 9.448429 2.733131 10.574077 10.794111 46 H 7.339147 6.553536 2.660360 8.577775 7.901988 47 H 11.206787 11.074435 4.640878 12.568402 12.452194 48 H 9.751101 8.751548 4.615184 10.961404 10.064427 21 22 23 24 25 21 C 0.000000 22 C 6.794594 0.000000 23 C 4.761424 8.801131 0.000000 24 C 7.896997 2.531792 9.738287 0.000000 25 C 2.087192 7.657339 5.202125 8.123192 0.000000 26 C 8.912076 3.017738 11.033350 1.399114 9.211203 27 C 8.142948 3.764973 9.692629 1.398731 8.033537 28 C 9.995645 4.397476 12.129861 2.417564 10.092379 29 C 9.314023 4.943837 10.918860 2.418325 9.025789 30 C 10.182062 5.202124 12.082424 2.792497 10.011537 31 C 11.437431 6.605329 13.347376 4.219174 11.124998 32 H 4.767325 4.221242 4.829638 5.677526 5.908299 33 H 3.238241 3.781109 6.088280 4.662738 3.880067 34 H 2.642304 4.406645 5.187402 5.938130 4.126742 35 H 6.316205 4.846664 5.701288 4.826434 6.494258 36 H 5.972404 5.788614 4.296453 6.344347 6.424828 37 H 6.863798 4.692703 5.909486 5.329460 7.510084 38 H 3.744392 5.590552 5.040063 5.600091 3.221368 39 H 4.667905 7.183008 3.362953 7.319134 4.212918 40 H 4.590193 8.503089 2.156423 9.959865 5.817812 41 H 5.634971 9.354038 2.137044 9.740898 5.273589 42 H 1.077114 6.822624 4.896020 8.239069 3.143603 43 H 7.510567 1.076283 9.768500 2.937854 8.441203 44 H 3.128074 8.504517 5.727132 8.733178 1.077064 45 H 8.999956 2.719127 11.276578 2.156636 9.517267 46 H 7.567254 4.027404 8.792769 2.139492 7.355972 47 H 10.826239 5.055288 13.115519 3.397025 10.980673 48 H 9.688299 5.882220 11.070229 3.398094 9.187835 26 27 28 29 30 26 C 0.000000 27 C 2.409095 0.000000 28 C 1.381126 2.782172 0.000000 29 C 2.782993 1.382010 2.421670 0.000000 30 C 2.404923 2.404244 1.399017 1.397783 0.000000 31 C 3.708784 3.708928 2.447011 2.446681 1.426677 32 H 6.798920 6.118389 8.060083 7.492802 8.367517 33 H 5.702984 5.017579 6.813016 6.248767 7.052805 34 H 6.926387 6.457364 8.164221 7.769370 8.540769 35 H 6.178769 4.575784 7.104287 5.757545 6.927790 36 H 7.654314 6.269001 8.695238 7.498585 8.630898 37 H 6.517407 5.458547 7.590744 6.699239 7.673544 38 H 6.893382 5.306167 7.759674 6.384598 7.541390 39 H 8.694884 6.926999 9.576570 7.997732 9.270370 40 H 11.122674 10.213492 12.353343 11.538129 12.548129 41 H 11.112811 9.389151 12.037405 10.459179 11.743935 42 H 9.189200 8.638955 10.351619 9.865095 10.663639 43 H 2.908087 4.307775 4.241077 5.305479 5.281290 44 H 9.823986 8.504120 10.603849 9.388744 10.407374 45 H 1.080621 3.394007 2.125333 3.863551 3.378814 46 H 3.383140 1.079584 3.861669 2.140835 3.386959 47 H 2.140117 3.862378 1.080218 3.399824 2.152151 48 H 3.863337 2.141622 3.399978 1.080356 2.150882 31 32 33 34 35 31 C 0.000000 32 H 9.764245 0.000000 33 H 8.371117 3.318625 0.000000 34 H 9.910795 2.561178 1.772614 0.000000 35 H 8.163239 3.051395 4.246438 4.686719 0.000000 36 H 9.900104 2.502384 4.719998 4.512772 1.770725 37 H 8.970857 2.478119 4.894917 4.821612 1.768287 38 H 8.714323 4.021780 2.545182 3.482324 3.454638 39 H 10.416920 4.278813 4.487999 4.651798 3.448862 40 H 13.901421 4.516184 6.118423 4.701594 6.455626 41 H 12.881951 5.766363 6.551580 6.204083 5.486734 42 H 11.964970 4.685948 3.630210 2.540512 6.708261 43 H 6.614181 5.154576 4.596363 5.166521 5.904796 44 H 11.433610 6.842564 4.767268 5.174722 7.103009 45 H 4.570259 6.834456 5.858495 6.893863 6.665202 46 H 4.584525 5.546378 4.580521 6.000793 3.685663 47 H 2.667771 8.937529 7.673784 8.976831 8.131868 48 H 2.667351 8.015420 6.768685 8.332147 5.953035 36 37 38 39 40 36 H 0.000000 37 H 1.767678 0.000000 38 H 3.935562 4.792842 0.000000 39 H 3.062278 4.609423 2.380732 0.000000 40 H 4.977121 6.181371 5.966349 4.938713 0.000000 41 H 4.436847 6.201845 4.705442 2.493247 4.286163 42 H 6.206876 6.988937 4.556941 5.337519 4.234202 43 H 6.830281 5.665703 6.565648 8.234461 9.341337 44 H 7.102167 8.264603 3.738220 4.568632 6.585421 45 H 7.989917 6.770198 7.381711 9.192352 11.158637 46 H 5.410913 4.802482 4.451622 5.925592 9.461370 47 H 9.690545 8.521880 8.767142 10.624950 13.251752 48 H 7.718430 7.075218 6.510498 7.982167 11.878134 41 42 43 44 45 41 H 0.000000 42 H 6.127802 0.000000 43 H 10.392917 7.469119 0.000000 44 H 5.467770 4.156336 9.292066 0.000000 45 H 11.550234 9.157833 2.244038 10.207142 0.000000 46 H 8.379009 8.122405 4.776642 7.799199 4.282110 47 H 13.082078 11.137395 4.688566 11.499716 2.448234 48 H 10.402843 10.324343 6.323715 9.442844 4.943875 46 47 48 46 H 0.000000 47 H 4.941885 0.000000 48 H 2.473587 4.291381 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900897 0.0620266 0.0603177 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3737208569 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3339049690 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125083.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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1330. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 1457 486. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1330. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 808 239. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55927188 A.U. after 2 cycles NFock= 2 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 0.000000723 -0.000003235 -0.000002063 2 9 0.000000401 -0.000003335 -0.000000814 3 9 0.000000089 0.000000022 -0.000000533 4 8 -0.000000241 0.000001406 0.000000632 5 7 -0.000000450 -0.000001643 0.000002777 6 7 0.000000347 0.000000156 -0.000001512 7 7 -0.000000935 -0.000000267 0.000004148 8 7 -0.000001089 -0.000002046 0.000005067 9 7 -0.000000367 0.000004809 0.000000358 10 6 -0.000000036 -0.000000274 0.000000053 11 6 0.000000419 -0.000000597 -0.000001882 12 6 -0.000000220 -0.000001739 0.000001351 13 6 0.000000020 -0.000000234 -0.000000141 14 6 0.000000591 0.000001005 -0.000003094 15 6 0.000000309 -0.000001098 -0.000001609 16 6 0.000000252 -0.000001704 -0.000000625 17 6 -0.000000087 0.000001407 0.000000221 18 6 0.000000417 -0.000000663 -0.000001158 19 6 0.000000275 -0.000001695 -0.000000678 20 6 -0.000000114 0.000001516 0.000000011 21 6 -0.000000456 -0.000003032 0.000003674 22 6 0.000000488 -0.000002495 -0.000001697 23 6 0.000000109 -0.000000048 -0.000000373 24 6 0.000000166 0.000000480 -0.000000972 25 6 -0.000000932 -0.000000589 0.000005103 26 6 0.000000260 -0.000000182 -0.000001032 27 6 -0.000000034 0.000002310 -0.000000609 28 6 0.000000074 0.000000920 -0.000000722 29 6 -0.000000121 0.000003428 -0.000000227 30 6 -0.000000062 0.000002736 -0.000000271 31 6 -0.000000389 0.000003842 0.000000125 32 1 0.000000643 -0.000001809 -0.000002375 33 1 -0.000000255 -0.000001643 0.000001651 34 1 0.000000055 -0.000003161 0.000000778 35 1 0.000000414 0.000002202 -0.000002591 36 1 0.000000602 0.000001339 -0.000003180 37 1 0.000000906 0.000000718 -0.000004418 38 1 -0.000000491 0.000001421 0.000001895 39 1 -0.000000285 0.000002608 0.000000467 40 1 0.000000411 -0.000002906 -0.000001017 41 1 -0.000000242 0.000002774 0.000000234 42 1 -0.000000416 -0.000004193 0.000003116 43 1 0.000000569 -0.000003413 -0.000001722 44 1 -0.000001389 0.000000464 0.000006206 45 1 0.000000390 -0.000001607 -0.000001342 46 1 -0.000000082 0.000002847 -0.000000563 47 1 0.000000111 0.000000356 -0.000000718 48 1 -0.000000349 0.000004842 0.000000070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006206 RMS 0.000001820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000197 RMS 0.000000033 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 Trust test= 0.00D+00 RLast= 7.65D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00126 0.00306 0.00344 0.00387 0.00638 Eigenvalues --- 0.00868 0.00988 0.01310 0.01502 0.01607 Eigenvalues --- 0.01813 0.01876 0.01977 0.02123 0.02134 Eigenvalues --- 0.02181 0.02187 0.02202 0.02233 0.02238 Eigenvalues --- 0.02245 0.02252 0.02256 0.02287 0.02299 Eigenvalues --- 0.02308 0.02317 0.02321 0.02335 0.02515 Eigenvalues --- 0.02547 0.02669 0.03242 0.03330 0.04063 Eigenvalues --- 0.04783 0.04960 0.05239 0.05476 0.05671 Eigenvalues --- 0.05744 0.05760 0.06049 0.06625 0.06822 Eigenvalues --- 0.07599 0.08355 0.08612 0.09401 0.12496 Eigenvalues --- 0.14582 0.15323 0.15499 0.15991 0.15997 Eigenvalues --- 0.16000 0.16004 0.16007 0.16016 0.16023 Eigenvalues --- 0.16027 0.16081 0.16112 0.16591 0.17423 Eigenvalues --- 0.18146 0.20153 0.20689 0.21856 0.22190 Eigenvalues --- 0.22417 0.22814 0.23138 0.23990 0.24125 Eigenvalues --- 0.24287 0.24739 0.24809 0.24974 0.25059 Eigenvalues --- 0.25245 0.25898 0.26757 0.27123 0.28000 Eigenvalues --- 0.28690 0.29508 0.30093 0.30839 0.32394 Eigenvalues --- 0.33315 0.33824 0.34246 0.34812 0.34972 Eigenvalues --- 0.35037 0.35059 0.35367 0.35551 0.35886 Eigenvalues --- 0.35940 0.35949 0.36000 0.36028 0.36068 Eigenvalues --- 0.36153 0.36387 0.36525 0.36555 0.37070 Eigenvalues --- 0.37583 0.41806 0.42511 0.42752 0.43109 Eigenvalues --- 0.43554 0.44859 0.45487 0.46501 0.47046 Eigenvalues --- 0.47292 0.47533 0.48047 0.48336 0.48462 Eigenvalues --- 0.48700 0.49898 0.50500 0.51439 0.52873 Eigenvalues --- 0.53526 0.53930 0.56300 0.57038 0.62000 Eigenvalues --- 0.65259 0.66775 1.28772 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-1.86495691D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.26159945D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004548 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29424 -0.00000 0.00000 -0.00000 -0.00000 3.29424 R2 3.23197 -0.00000 0.00000 -0.00000 -0.00000 3.23197 R3 2.55482 0.00000 0.00000 -0.00000 -0.00000 2.55482 R4 2.53272 0.00000 0.00000 -0.00000 -0.00000 2.53272 R5 2.65782 0.00000 0.00000 -0.00000 -0.00000 2.65782 R6 1.83609 -0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55153 -0.00000 0.00000 -0.00000 -0.00000 2.55153 R8 2.73095 -0.00000 0.00000 -0.00000 -0.00000 2.73095 R9 2.53005 -0.00000 0.00000 0.00000 0.00000 2.53005 R10 2.44772 0.00000 0.00000 0.00000 0.00000 2.44772 R11 2.59991 0.00000 0.00000 0.00000 0.00000 2.59991 R12 2.49500 -0.00000 0.00000 -0.00000 -0.00000 2.49500 R13 2.49655 0.00000 0.00000 0.00000 0.00000 2.49655 R14 2.55513 0.00000 0.00000 0.00000 0.00000 2.55513 R15 2.19128 0.00000 0.00000 0.00000 0.00000 2.19128 R16 2.93565 0.00000 0.00000 0.00000 0.00000 2.93565 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88452 -0.00000 0.00000 0.00000 0.00000 2.88452 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83490 0.00000 0.00000 0.00000 0.00000 2.83490 R21 2.06058 -0.00000 0.00000 -0.00000 -0.00000 2.06058 R22 2.05696 -0.00000 0.00000 -0.00000 -0.00000 2.05696 R23 2.05125 -0.00000 0.00000 -0.00000 -0.00000 2.05125 R24 2.62683 -0.00000 0.00000 0.00000 0.00000 2.62683 R25 2.63089 -0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.05731 -0.00000 0.00000 -0.00000 -0.00000 2.05731 R28 2.05687 0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 0.00000 -0.00000 -0.00000 2.60848 R30 2.62327 0.00000 0.00000 0.00000 0.00000 2.62327 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58624 -0.00000 0.00000 -0.00000 -0.00000 2.58624 R33 2.77128 0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61400 -0.00000 0.00000 0.00000 0.00000 2.61400 R35 2.03880 -0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 0.00000 0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 -0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64394 -0.00000 0.00000 0.00000 0.00000 2.64394 R41 2.64322 0.00000 0.00000 0.00000 0.00000 2.64322 R42 2.03536 0.00000 0.00000 0.00000 0.00000 2.03536 R43 2.60995 -0.00000 0.00000 -0.00000 -0.00000 2.60995 R44 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R45 2.61162 0.00000 0.00000 0.00000 0.00000 2.61162 R46 2.04012 0.00000 0.00000 -0.00000 -0.00000 2.04012 R47 2.64376 -0.00000 0.00000 0.00000 0.00000 2.64376 R48 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64143 -0.00000 0.00000 -0.00000 -0.00000 2.64143 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69603 -0.00000 0.00000 -0.00000 -0.00000 2.69603 A1 1.56030 0.00000 0.00000 0.00000 0.00000 1.56030 A2 1.86446 0.00000 0.00000 -0.00000 -0.00000 1.86446 A3 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A4 1.91283 0.00000 0.00000 0.00000 0.00000 1.91283 A5 2.26839 -0.00000 0.00000 -0.00000 -0.00000 2.26839 A6 1.95332 -0.00000 0.00000 0.00000 0.00000 1.95332 A7 1.79044 0.00000 0.00000 -0.00000 -0.00000 1.79044 A8 1.79170 -0.00000 0.00000 -0.00000 -0.00000 1.79170 A9 1.87202 0.00000 0.00000 -0.00000 -0.00000 1.87202 A10 1.89700 0.00000 0.00000 0.00000 0.00000 1.89700 A11 1.92941 -0.00000 0.00000 0.00000 0.00000 1.92941 A12 1.92145 -0.00000 0.00000 0.00000 0.00000 1.92145 A13 1.91215 0.00000 0.00000 -0.00000 -0.00000 1.91215 A14 1.93090 0.00000 0.00000 -0.00000 -0.00000 1.93090 A15 1.93901 0.00000 0.00000 -0.00000 -0.00000 1.93901 A16 1.94823 -0.00000 0.00000 0.00000 0.00000 1.94823 A17 1.85396 -0.00000 0.00000 0.00000 0.00000 1.85396 A18 1.92368 0.00000 0.00000 0.00000 0.00000 1.92368 A19 1.91271 -0.00000 0.00000 -0.00000 -0.00000 1.91271 A20 1.88398 0.00000 0.00000 -0.00000 -0.00000 1.88398 A21 1.92838 0.00000 0.00000 0.00000 0.00000 1.92838 A22 1.90165 -0.00000 0.00000 0.00000 0.00000 1.90165 A23 1.88102 0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89118 -0.00000 0.00000 0.00000 0.00000 1.89118 A25 1.95426 -0.00000 0.00000 -0.00000 -0.00000 1.95426 A26 1.90677 0.00000 0.00000 -0.00000 -0.00000 1.90677 A27 2.13823 0.00000 0.00000 -0.00000 -0.00000 2.13823 A28 2.11114 -0.00000 0.00000 0.00000 0.00000 2.11114 A29 2.03381 0.00000 0.00000 0.00000 0.00000 2.03381 A30 1.91715 -0.00000 0.00000 0.00000 0.00000 1.91715 A31 1.93000 -0.00000 0.00000 -0.00000 -0.00000 1.93000 A32 1.92166 0.00000 0.00000 -0.00000 -0.00000 1.92166 A33 1.90157 0.00000 0.00000 0.00000 0.00000 1.90157 A34 1.89802 -0.00000 0.00000 0.00000 0.00000 1.89802 A35 1.89490 0.00000 0.00000 0.00000 0.00000 1.89490 A36 1.98687 -0.00000 0.00000 -0.00000 -0.00000 1.98687 A37 2.11705 0.00000 0.00000 -0.00000 -0.00000 2.11705 A38 2.17925 -0.00000 0.00000 0.00000 0.00000 2.17925 A39 2.07531 -0.00000 0.00000 0.00000 0.00000 2.07531 A40 2.04814 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2.10744 A59 2.25153 -0.00000 0.00000 0.00000 0.00000 2.25153 A60 2.06725 0.00000 0.00000 -0.00000 -0.00000 2.06725 A61 2.08313 0.00000 0.00000 0.00000 0.00000 2.08313 A62 2.13281 -0.00000 0.00000 -0.00000 -0.00000 2.13281 A63 2.12401 0.00000 0.00000 -0.00000 -0.00000 2.12401 A64 2.08449 0.00000 0.00000 0.00000 0.00000 2.08450 A65 2.07468 -0.00000 0.00000 -0.00000 -0.00000 2.07468 A66 2.00367 -0.00000 0.00000 0.00000 0.00000 2.00367 A67 2.12316 0.00000 0.00000 -0.00000 -0.00000 2.12316 A68 2.15634 -0.00000 0.00000 0.00000 0.00000 2.15634 A69 2.10856 0.00000 0.00000 0.00000 0.00000 2.10857 A70 2.09971 -0.00000 0.00000 0.00000 0.00000 2.09971 A71 2.07490 0.00000 0.00000 -0.00000 -0.00000 2.07490 A72 2.10904 -0.00000 0.00000 0.00000 0.00000 2.10904 A73 2.07365 0.00000 0.00000 0.00000 0.00000 2.07365 A74 2.10049 0.00000 0.00000 -0.00000 -0.00000 2.10049 A75 2.09042 0.00000 0.00000 0.00000 0.00000 2.09042 A76 2.09975 -0.00000 0.00000 -0.00000 -0.00000 2.09974 A77 2.09302 -0.00000 0.00000 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0.00000 0.00000 3.13888 D30 -0.92556 -0.00000 0.00000 0.00000 0.00000 -0.92556 D31 1.22931 0.00000 0.00000 0.00000 0.00000 1.22931 D32 -3.00449 -0.00000 0.00000 0.00000 0.00000 -3.00449 D33 -2.98671 -0.00000 0.00000 0.00000 0.00000 -2.98671 D34 -0.83184 0.00000 0.00000 0.00000 0.00000 -0.83184 D35 1.21754 -0.00000 0.00000 0.00000 0.00000 1.21754 D36 1.16930 -0.00000 0.00000 0.00000 0.00000 1.16930 D37 -2.95901 0.00000 0.00000 0.00000 0.00000 -2.95901 D38 -0.90963 -0.00000 0.00000 0.00000 0.00000 -0.90963 D39 1.28794 -0.00000 0.00000 -0.00000 -0.00000 1.28794 D40 -0.79422 -0.00000 0.00000 -0.00000 -0.00000 -0.79422 D41 -2.89837 0.00000 0.00000 -0.00000 -0.00000 -2.89837 D42 -2.94956 -0.00000 0.00000 -0.00000 -0.00000 -2.94956 D43 1.25147 -0.00000 0.00000 -0.00000 -0.00000 1.25147 D44 -0.85269 0.00000 0.00000 -0.00000 -0.00000 -0.85269 D45 -0.83356 -0.00000 0.00000 -0.00000 -0.00000 -0.83356 D46 -2.91571 -0.00000 0.00000 -0.00000 -0.00000 -2.91572 D47 1.26332 0.00000 0.00000 -0.00000 -0.00000 1.26332 D48 -3.04011 -0.00000 0.00000 -0.00000 -0.00000 -3.04011 D49 0.10113 -0.00000 0.00000 -0.00000 -0.00000 0.10112 D50 1.18366 -0.00000 0.00000 -0.00000 -0.00000 1.18365 D51 -1.95829 -0.00000 0.00000 -0.00000 -0.00000 -1.95829 D52 -0.93784 0.00000 0.00000 -0.00000 -0.00000 -0.93784 D53 2.20340 0.00000 0.00000 -0.00000 -0.00000 2.20339 D54 1.12641 -0.00000 0.00000 0.00000 0.00000 1.12641 D55 -0.97300 -0.00000 0.00000 0.00000 0.00000 -0.97300 D56 -3.06702 -0.00000 0.00000 0.00000 0.00000 -3.06702 D57 -1.04245 0.00000 0.00000 0.00000 0.00000 -1.04245 D58 3.14132 0.00000 0.00000 0.00000 0.00000 3.14133 D59 1.04730 0.00000 0.00000 0.00000 0.00000 1.04731 D60 -3.11341 -0.00000 0.00000 0.00000 0.00000 -3.11341 D61 1.07036 -0.00000 0.00000 0.00000 0.00000 1.07037 D62 -1.02366 -0.00000 0.00000 0.00000 0.00000 -1.02365 D63 1.84469 -0.00000 0.00000 -0.00001 -0.00001 1.84468 D64 -1.29093 -0.00000 0.00000 -0.00001 -0.00001 -1.29094 D65 -2.27496 -0.00000 0.00000 -0.00001 -0.00001 -2.27497 D66 0.87261 -0.00000 0.00000 -0.00001 -0.00001 0.87260 D67 -0.18651 -0.00000 0.00000 -0.00001 -0.00001 -0.18652 D68 2.96106 -0.00000 0.00000 -0.00001 -0.00001 2.96106 D69 0.00560 -0.00000 0.00000 -0.00000 -0.00000 0.00560 D70 3.13871 -0.00000 0.00000 -0.00000 -0.00000 3.13871 D71 -3.13566 -0.00000 0.00000 0.00000 0.00000 -3.13565 D72 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00254 D73 -3.14049 0.00000 0.00000 0.00000 0.00000 -3.14049 D74 0.00758 0.00000 0.00000 0.00000 0.00000 0.00758 D75 0.00077 0.00000 0.00000 -0.00000 -0.00000 0.00077 D76 -3.13435 -0.00000 0.00000 -0.00000 -0.00000 -3.13435 D77 3.13575 -0.00000 0.00000 -0.00000 -0.00000 3.13575 D78 -0.00302 0.00000 0.00000 -0.00000 -0.00000 -0.00302 D79 0.00251 -0.00000 0.00000 -0.00000 -0.00000 0.00251 D80 -3.13626 -0.00000 0.00000 0.00000 0.00000 -3.13626 D81 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D82 -3.14061 -0.00000 0.00000 -0.00000 -0.00000 -3.14061 D83 3.13586 0.00000 0.00000 0.00000 0.00000 3.13586 D84 -0.00562 0.00000 0.00000 -0.00000 -0.00000 -0.00562 D85 0.00360 0.00000 0.00000 0.00000 0.00000 0.00360 D86 -3.13951 -0.00000 0.00000 -0.00001 -0.00001 -3.13952 D87 -3.13985 0.00000 0.00000 0.00001 0.00001 -3.13984 D88 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D89 -3.07089 -0.00000 0.00000 -0.00007 -0.00007 -3.07096 D90 0.07040 -0.00000 0.00000 -0.00007 -0.00007 0.07033 D91 0.07262 -0.00000 0.00000 -0.00007 -0.00007 0.07255 D92 -3.06927 -0.00000 0.00000 -0.00007 -0.00007 -3.06934 D93 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D94 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D95 -0.00256 0.00000 0.00000 0.00000 0.00000 -0.00256 D96 3.13805 0.00000 0.00000 -0.00000 -0.00000 3.13805 D97 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D98 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D99 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00202 D100 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D101 -3.13963 0.00000 0.00000 -0.00000 -0.00000 -3.13963 D102 0.00729 -0.00000 0.00000 -0.00001 -0.00001 0.00728 D103 0.00227 0.00000 0.00000 -0.00000 -0.00000 0.00226 D104 -3.13401 -0.00000 0.00000 -0.00001 -0.00001 -3.13402 D105 3.14046 0.00000 0.00000 0.00000 0.00000 3.14047 D106 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 D107 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D108 -3.14141 -0.00000 0.00000 0.00000 0.00000 -3.14141 D109 -0.00169 -0.00000 0.00000 0.00000 0.00000 -0.00169 D110 -3.14041 -0.00000 0.00000 -0.00000 -0.00000 -3.14041 D111 3.13466 -0.00000 0.00000 0.00001 0.00001 3.13467 D112 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00406 D113 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D114 -3.14099 -0.00000 0.00000 -0.00000 -0.00000 -3.14099 D115 3.13998 0.00000 0.00000 -0.00000 -0.00000 3.13998 D116 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D118 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13897 0.00000 0.00000 0.00000 0.00000 3.13898 D120 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D121 0.00059 0.00000 0.00000 -0.00000 -0.00000 0.00059 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000303 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-1.639294D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746892 -1.564134 2.599587 2 9 0 -3.557586 -0.955832 1.729729 3 9 0 -6.923200 -0.957225 -1.512979 4 8 0 -0.782845 0.323496 -1.210053 5 7 0 -2.190906 1.985911 0.815901 6 7 0 1.565313 -1.041175 0.233468 7 7 0 -1.983124 2.729350 -0.291887 8 7 0 -3.806833 3.454471 0.811480 9 7 0 8.667551 0.760194 -1.745535 10 6 0 -1.504058 -0.181384 -0.113208 11 6 0 -0.862953 -1.542765 0.272704 12 6 0 -1.381221 0.814026 1.059964 13 6 0 -2.968627 -0.393985 -0.487102 14 6 0 -0.774571 -2.470484 -0.935705 15 6 0 0.493556 -1.360724 0.886895 16 6 0 -3.929622 -0.773407 0.442839 17 6 0 -3.407222 -0.212882 -1.795947 18 6 0 2.658498 -0.932429 1.061711 19 6 0 -5.260532 -0.969402 0.133596 20 6 0 -4.733935 -0.399027 -2.159549 21 6 0 -3.286716 2.421429 1.449959 22 6 0 2.399187 -1.179553 2.382582 23 6 0 -5.637093 -0.774500 -1.183087 24 6 0 3.955960 -0.572926 0.480364 25 6 0 -2.977235 3.597041 -0.246663 26 6 0 5.120927 -0.527716 1.253881 27 6 0 4.037560 -0.266629 -0.881977 28 6 0 6.333082 -0.184520 0.687837 29 6 0 5.245010 0.077185 -1.459741 30 6 0 6.401476 0.120410 -0.675830 31 6 0 7.651567 0.473531 -1.265731 32 1 0 -1.516164 -1.984548 1.025788 33 1 0 -0.338951 1.115948 1.145658 34 1 0 -1.705548 0.376897 1.999107 35 1 0 -0.101739 -2.047452 -1.677258 36 1 0 -1.756312 -2.606956 -1.386030 37 1 0 -0.393777 -3.444123 -0.632813 38 1 0 -1.027191 1.259527 -1.300496 39 1 0 -2.679524 0.075315 -2.539574 40 1 0 -5.971720 -1.259408 0.891292 41 1 0 -5.066869 -0.257661 -3.176747 42 1 0 -3.654081 1.967701 2.355138 43 1 0 3.073908 -1.158352 3.220846 44 1 0 -3.099298 4.356421 -1.000658 45 1 0 5.085742 -0.766814 2.307132 46 1 0 3.138037 -0.301639 -1.477909 47 1 0 7.227674 -0.153251 1.292484 48 1 0 5.299111 0.312869 -2.512687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433419 0.000000 3 F 8.724210 4.673598 0.000000 4 O 4.518473 4.240069 6.279806 0.000000 5 N 4.941155 3.369978 6.039896 2.975022 0.000000 6 N 2.557698 5.337618 8.666716 3.075699 4.859184 7 N 5.852146 4.488477 6.283809 2.841098 1.350211 8 N 7.008576 4.511771 5.880299 4.799387 2.183554 9 N 9.328421 12.824827 15.686782 9.475623 11.223611 10 C 3.786559 2.865862 5.650521 1.406457 2.456048 11 C 2.829566 3.119048 6.344928 2.384935 3.809210 12 C 3.543296 2.884016 6.361674 2.398261 1.445155 13 C 4.970108 2.361542 4.124113 2.411448 2.822512 14 C 3.954063 4.140517 6.358367 2.807429 4.993355 15 C 1.743236 4.157651 7.805798 2.977077 4.290845 16 C 5.210239 1.351952 3.580576 3.719873 3.282704 17 C 6.197037 3.606241 3.605027 2.741956 3.624343 18 C 2.533447 6.251919 9.921622 4.310580 5.665144 19 C 6.521039 2.334063 2.340048 4.850429 4.315324 20 C 7.351620 4.101258 2.350004 4.127311 4.583473 21 C 5.785875 3.399637 5.780858 4.212643 1.338845 22 C 1.710285 5.996616 10.106024 5.029067 5.791684 23 C 7.462399 3.583536 1.340257 4.976951 4.846857 24 C 3.971363 7.626329 11.066943 5.110514 6.666648 25 C 6.971943 4.997158 6.157559 4.057040 2.084009 26 C 4.692257 8.702086 12.365314 6.453685 7.744227 27 C 4.963196 8.061157 11.000607 4.867462 6.837436 28 C 6.063303 9.975258 13.459929 7.382173 8.796906 29 C 6.277351 9.419423 12.212214 6.038050 8.007161 30 C 6.748360 10.301840 13.394368 7.207017 8.918205 31 C 8.171126 11.690208 14.646912 8.435930 10.173238 32 H 2.788371 2.391901 6.061086 3.296030 4.032850 33 H 3.236635 3.872082 7.397211 2.524757 2.072514 34 H 3.184751 2.297559 6.429504 3.339602 2.055353 35 H 4.386932 4.974140 6.909986 2.510693 5.181552 36 H 4.820648 3.959640 5.425353 3.092919 5.111927 37 H 3.909462 4.667213 7.042209 3.831387 5.900315 38 H 5.131382 4.526917 6.302544 0.971617 2.522103 39 H 6.390547 4.478974 4.486515 2.329509 3.892087 40 H 6.939083 2.573554 2.603296 5.817703 4.983205 41 H 8.298959 5.180626 2.589107 4.749578 5.407959 42 H 5.648201 2.991237 5.848475 4.863949 2.123785 43 H 2.442463 6.800085 11.063079 6.058324 6.586989 44 H 7.925144 5.990415 6.566546 4.655565 3.121599 45 H 4.421184 8.664654 12.603340 6.928180 7.921545 46 H 4.892591 7.453071 10.082634 3.979429 6.236352 47 H 6.760152 10.823916 14.448676 8.405855 9.670202 48 H 7.097971 9.901958 12.328724 6.219900 8.365341 6 7 8 9 10 6 N 0.000000 7 N 5.204255 0.000000 8 N 7.028861 2.251474 0.000000 9 N 7.589675 10.928292 13.015672 0.000000 10 C 3.206316 2.955301 4.401961 10.344694 0.000000 11 C 2.479840 4.452473 5.824868 10.010365 1.553481 12 C 3.578677 2.420383 3.594063 10.433194 1.543458 13 C 4.636236 3.280937 4.147230 11.760800 1.526420 14 C 2.980763 5.377116 6.881306 10.012331 2.539416 15 C 1.295276 4.924650 6.456403 8.845461 2.526165 16 C 5.505437 4.074062 4.245695 12.877487 2.557936 17 C 5.434215 3.598191 4.517504 12.114023 2.540598 18 C 1.375815 6.065106 7.817162 6.845022 4.389918 19 C 6.826952 4.960162 4.705680 14.160301 3.846164 20 C 6.769003 4.565289 4.953380 13.457899 3.829750 21 C 6.083721 2.197316 1.321118 12.485007 3.520795 22 C 2.309369 6.452671 7.902988 7.752184 4.739264 23 C 7.345229 5.140301 5.021190 14.397724 4.310267 24 C 2.448552 6.839161 8.751601 5.378748 5.506126 25 C 6.509863 1.320299 1.352119 12.078716 4.057654 26 C 3.734605 7.966519 9.785624 4.820140 6.773426 27 C 2.820664 6.750759 8.845841 4.820468 5.595338 28 C 4.865381 8.866216 10.773831 3.501932 7.877972 29 C 4.202125 7.787412 9.924735 3.501710 6.886939 30 C 5.056142 8.789511 10.841477 2.586250 7.931272 31 C 6.448598 9.943056 12.020639 1.159574 9.251091 32 H 3.318618 4.916824 5.905593 10.905132 2.132806 33 H 3.018525 2.715310 4.196018 9.465867 2.150648 34 H 3.978309 3.295411 3.911178 11.034965 2.194117 35 H 2.728099 5.317584 7.084681 9.208039 2.809798 36 H 4.013431 5.452041 6.765692 10.960103 2.750838 37 H 3.219104 6.383888 7.831062 10.050975 3.485424 38 H 3.790429 2.022741 4.123668 9.717789 1.926987 39 H 5.191816 3.546967 4.890715 11.395424 2.708296 40 H 7.568833 5.763593 5.187847 15.011326 4.704377 41 H 7.498620 5.172440 5.592278 13.846253 4.699438 42 H 6.387245 3.221638 2.148650 13.042094 3.915852 43 H 3.348734 7.281971 8.627154 7.722345 5.747013 44 H 7.239869 2.096559 2.144287 12.326656 4.891220 45 H 4.094970 8.303429 9.956612 5.620072 7.044589 46 H 2.439095 6.067935 8.220760 5.636900 4.840033 47 H 5.828573 9.780513 11.619268 3.483846 8.844202 48 H 4.828670 7.987633 10.190092 3.483534 7.230830 11 12 13 14 15 11 C 0.000000 12 C 2.538276 0.000000 13 C 2.516121 2.524394 0.000000 14 C 1.526016 3.890852 3.054010 0.000000 15 C 1.500162 2.876505 3.848268 2.482254 0.000000 16 C 3.166278 3.065148 1.390058 3.838594 4.484042 17 C 3.538532 3.649034 1.392207 3.573183 4.871473 18 C 3.660008 4.401073 5.861167 4.259255 2.213814 19 C 4.436980 4.368962 2.443194 4.849793 5.816366 20 C 4.712589 4.803900 2.431752 4.633065 6.126365 21 C 4.793266 2.523242 3.432192 5.994421 5.377005 22 C 3.901931 4.473830 6.137233 4.769725 2.429266 23 C 5.049947 5.066275 2.783864 5.155742 6.497179 24 C 4.919922 5.544824 6.994134 5.289981 3.574092 25 C 5.581894 3.464059 3.998272 6.491639 6.157173 26 C 6.148158 6.641973 8.275856 6.582213 4.716051 27 C 5.193923 5.856803 7.018462 5.293059 4.109248 28 C 7.334854 7.787557 9.377961 7.640697 5.960129 29 C 6.552313 7.127326 8.284435 6.557483 5.490955 30 C 7.512509 8.004027 9.386109 7.633866 6.288034 31 C 8.884215 9.333598 10.683977 8.931738 7.696454 32 H 1.090410 2.802035 2.632180 2.152568 2.108892 33 H 2.846996 1.088497 3.443980 4.169453 2.625630 34 H 2.715795 1.085477 2.893244 4.193736 3.015362 35 H 2.153254 4.161432 3.517026 1.086995 2.720450 36 H 2.163790 4.222168 2.678623 1.088683 3.432373 37 H 2.157602 4.687470 3.994299 1.088448 2.727164 38 H 3.217883 2.428081 2.676730 3.756311 3.736718 39 H 3.718470 3.897174 2.125198 3.561226 4.885830 40 H 5.153877 5.039868 3.415772 5.640477 6.466072 41 H 5.587765 5.716838 3.414000 5.323784 6.974831 42 H 4.944725 2.859080 3.758422 6.230467 5.516979 43 H 4.933375 5.329903 7.130594 5.814585 3.485183 44 H 6.436077 4.443705 4.779871 7.212157 7.011220 45 H 6.334664 6.773189 8.533440 6.910988 4.843343 46 H 4.540150 5.301811 6.187211 4.506260 3.702328 47 H 8.272179 8.666185 10.353233 8.623823 6.853528 48 H 7.012333 7.592222 8.541553 6.864659 6.119757 16 17 18 19 20 16 C 0.000000 17 C 2.366274 0.000000 18 C 6.619034 6.743658 0.000000 19 C 1.380350 2.780327 7.973318 0.000000 20 C 2.749455 1.388173 8.081405 2.420981 0.000000 21 C 3.410952 4.182107 6.837008 4.138417 4.803953 22 C 6.631845 7.218652 1.368580 7.985824 8.492444 23 C 2.357773 2.379777 8.595399 1.383271 1.382082 24 C 7.888219 7.715417 1.466497 9.231531 9.083702 25 C 4.525844 4.135297 7.347750 5.119614 4.765888 26 C 9.090136 9.062554 2.502854 10.451067 10.430070 27 C 8.092463 7.500867 2.474475 9.379754 8.865035 28 C 10.282504 10.052040 3.768516 11.633361 11.429457 29 C 9.408357 8.663618 3.750611 10.677100 10.014781 30 C 10.429856 9.878071 4.258802 11.740753 11.245826 31 C 11.772765 11.092750 5.685459 13.067611 12.448330 32 H 2.762511 3.831069 4.305352 3.980806 4.797322 33 H 4.117831 4.453438 3.631474 5.440120 5.703983 34 H 2.948164 4.200710 4.651661 4.234449 5.202654 35 H 4.557487 3.782321 4.045261 5.572659 4.940359 36 H 3.380819 2.936857 5.318461 4.155767 3.786756 37 H 4.559819 4.568878 4.300745 5.513340 5.517291 38 H 3.949195 2.842183 4.895814 4.994589 4.150750 39 H 3.343331 1.079621 6.517614 3.859906 2.142434 40 H 2.146503 3.859161 8.638092 1.078887 3.402940 41 H 3.828933 2.159408 8.837485 3.391526 1.079593 42 H 3.353578 4.695465 7.066284 4.017774 5.210555 43 H 7.544199 8.250283 2.210310 8.889865 9.512499 44 H 5.393352 4.648206 8.085637 5.858486 5.160363 45 H 9.206107 9.448414 2.733132 10.574057 10.794098 46 H 7.339185 6.553582 2.660361 8.577809 7.902029 47 H 11.206772 11.074429 4.640878 12.568389 12.452190 48 H 9.751135 8.751592 4.615185 10.961437 10.064468 21 22 23 24 25 21 C 0.000000 22 C 6.794582 0.000000 23 C 4.761425 8.801128 0.000000 24 C 7.897002 2.531792 9.738293 0.000000 25 C 2.087192 7.657329 5.202125 8.123201 0.000000 26 C 8.912035 3.017735 11.033345 1.399114 9.211161 27 C 8.143010 3.764976 9.692652 1.398731 8.033612 28 C 9.995615 4.397474 12.129860 2.417564 10.092349 29 C 9.314085 4.943839 10.918885 2.418326 9.025866 30 C 10.182079 5.202125 12.082437 2.792498 10.011562 31 C 11.437452 6.605329 13.347392 4.219174 11.125028 32 H 4.767327 4.221242 4.829637 5.677527 5.908299 33 H 3.238240 3.781099 6.088280 4.662743 3.880067 34 H 2.642303 4.406636 5.187400 5.938132 4.126742 35 H 6.316207 4.846667 5.701294 4.826435 6.494258 36 H 5.972405 5.788617 4.296457 6.344348 6.424826 37 H 6.863799 4.692711 5.909487 5.329460 7.510084 38 H 3.744392 5.590549 5.040064 5.600101 3.221368 39 H 4.667902 7.183009 3.362953 7.319145 4.212912 40 H 4.590198 8.503082 2.156423 9.959867 5.817816 41 H 5.634969 9.354038 2.137044 9.740908 5.273584 42 H 1.077114 6.822611 4.896023 8.239071 3.143603 43 H 7.510553 1.076283 9.768495 2.937854 8.441192 44 H 3.128074 8.504508 5.727131 8.733187 1.077064 45 H 8.999872 2.719122 11.276563 2.156636 9.517179 46 H 7.567362 4.027409 8.792805 2.139492 7.356102 47 H 10.826180 5.055285 13.115511 3.397025 10.980612 48 H 9.688396 5.882223 11.070265 3.398094 9.187957 26 27 28 29 30 26 C 0.000000 27 C 2.409095 0.000000 28 C 1.381126 2.782172 0.000000 29 C 2.782992 1.382010 2.421670 0.000000 30 C 2.404923 2.404244 1.399017 1.397783 0.000000 31 C 3.708784 3.708928 2.447011 2.446681 1.426677 32 H 6.798924 6.118388 8.060086 7.492801 8.367519 33 H 5.702948 5.017637 6.812991 6.248820 7.052820 34 H 6.926359 6.457404 8.164202 7.769409 8.540779 35 H 6.178787 4.575762 7.104302 5.757527 6.927791 36 H 7.654331 6.268983 8.695252 7.498569 8.630898 37 H 6.517439 5.458508 7.590769 6.699204 7.673539 38 H 6.893361 5.306224 7.759662 6.384653 7.541411 39 H 8.694883 6.927032 9.576574 7.997767 9.270390 40 H 11.122664 10.213510 12.353337 11.538148 12.548137 41 H 11.112812 9.389179 12.037411 10.459210 11.743954 42 H 9.189159 8.639010 10.351588 9.865150 10.663652 43 H 2.908082 4.307779 4.241073 5.305481 5.281290 44 H 9.823942 8.504201 10.603818 9.388828 10.407402 45 H 1.080621 3.394007 2.125332 3.863551 3.378813 46 H 3.383140 1.079584 3.861669 2.140834 3.386958 47 H 2.140117 3.862378 1.080218 3.399823 2.152151 48 H 3.863337 2.141622 3.399978 1.080356 2.150882 31 32 33 34 35 31 C 0.000000 32 H 9.764246 0.000000 33 H 8.371134 3.318626 0.000000 34 H 9.910807 2.561180 1.772613 0.000000 35 H 8.163239 3.051395 4.246437 4.686719 0.000000 36 H 9.900104 2.502384 4.719997 4.512772 1.770725 37 H 8.970851 2.478118 4.894917 4.821612 1.768287 38 H 8.714347 4.021780 2.545183 3.482324 3.454637 39 H 10.416943 4.278814 4.487999 4.651796 3.448870 40 H 13.901431 4.516182 6.118423 4.701593 6.455629 41 H 12.881974 5.766363 6.551579 6.204080 5.486742 42 H 11.964987 4.685951 3.630208 2.540511 6.708264 43 H 6.614180 5.154575 4.596353 5.166511 5.904799 44 H 11.433644 6.842564 4.767269 5.174721 7.103009 45 H 4.570258 6.834463 5.858422 6.893807 6.665234 46 H 4.584524 5.546375 4.580623 6.000864 3.685614 47 H 2.667771 8.937533 7.673738 8.976794 8.131892 48 H 2.667351 8.015417 6.768765 8.332205 5.953003 36 37 38 39 40 36 H 0.000000 37 H 1.767678 0.000000 38 H 3.935558 4.792842 0.000000 39 H 3.062280 4.609427 2.380730 0.000000 40 H 4.977123 6.181369 5.966350 4.938713 0.000000 41 H 4.436851 6.201849 4.705441 2.493247 4.286163 42 H 6.206880 6.988940 4.556942 5.337518 4.234209 43 H 6.830284 5.665711 6.565644 8.234462 9.341329 44 H 7.102164 8.264601 3.738219 4.568626 6.585424 45 H 7.989948 6.770258 7.381665 9.192339 11.158616 46 H 5.410876 4.802406 4.451723 5.925643 9.461401 47 H 9.690568 8.521921 8.767114 10.624947 13.251738 48 H 7.718402 7.075161 6.510581 7.982216 11.878164 41 42 43 44 45 41 H 0.000000 42 H 6.127802 0.000000 43 H 10.392916 7.469103 0.000000 44 H 5.467764 4.156336 9.292056 0.000000 45 H 11.550224 9.157750 2.244026 10.207051 0.000000 46 H 8.379050 8.122502 4.776648 7.799336 4.282110 47 H 13.082077 11.137337 4.688559 11.499652 2.448233 48 H 10.402886 10.324430 6.323719 9.442977 4.943874 46 47 48 46 H 0.000000 47 H 4.941885 0.000000 48 H 2.473586 4.291381 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900904 0.0620264 0.0603177 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3731426208 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3333267403 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125083.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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 369. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3305 2785. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 369. Iteration 1 A^-1*A deviation from orthogonality is 2.84D-15 for 3313 2777. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55927188 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 0.000000515 -0.000003003 -0.000001819 2 9 0.000000392 -0.000003333 -0.000000826 3 9 0.000000086 0.000000021 -0.000000556 4 8 -0.000000279 0.000001390 0.000000633 5 7 -0.000000696 -0.000001894 0.000003330 6 7 0.000000096 0.000000210 -0.000001327 7 7 -0.000000878 -0.000000162 0.000003738 8 7 -0.000000816 -0.000002346 0.000005080 9 7 -0.000000403 0.000004715 0.000000392 10 6 0.000000060 -0.000000278 0.000000069 11 6 0.000000552 -0.000000802 -0.000001817 12 6 -0.000000046 -0.000002000 0.000001340 13 6 0.000000129 -0.000000166 -0.000000055 14 6 0.000000600 0.000001119 -0.000003022 15 6 0.000000748 -0.000001143 -0.000001972 16 6 0.000000336 -0.000001675 -0.000000494 17 6 -0.000000192 0.000001418 0.000000046 18 6 0.000000256 -0.000000528 -0.000001662 19 6 0.000000103 -0.000001711 -0.000000763 20 6 -0.000000021 0.000001536 -0.000000005 21 6 -0.000000665 -0.000002737 0.000003567 22 6 0.000000495 -0.000002724 -0.000001617 23 6 0.000000116 -0.000000060 -0.000000291 24 6 0.000000106 0.000000553 -0.000001101 25 6 -0.000001171 -0.000000248 0.000005147 26 6 0.000000190 -0.000000253 -0.000000978 27 6 -0.000000012 0.000002325 -0.000000422 28 6 0.000000159 0.000000898 -0.000000790 29 6 -0.000000186 0.000003453 -0.000000234 30 6 -0.000000153 0.000002653 -0.000000224 31 6 -0.000000259 0.000004038 0.000000044 32 1 0.000000617 -0.000001791 -0.000002361 33 1 -0.000000220 -0.000001624 0.000001615 34 1 0.000000051 -0.000003143 0.000000832 35 1 0.000000399 0.000002181 -0.000002592 36 1 0.000000586 0.000001326 -0.000003198 37 1 0.000000906 0.000000722 -0.000004429 38 1 -0.000000487 0.000001425 0.000001895 39 1 -0.000000264 0.000002612 0.000000454 40 1 0.000000433 -0.000002903 -0.000001002 41 1 -0.000000225 0.000002764 0.000000258 42 1 -0.000000319 -0.000004198 0.000002951 43 1 0.000000636 -0.000003470 -0.000001604 44 1 -0.000001372 0.000000427 0.000006226 45 1 0.000000395 -0.000001641 -0.000001331 46 1 -0.000000096 0.000002870 -0.000000546 47 1 0.000000145 0.000000321 -0.000000704 48 1 -0.000000347 0.000004861 0.000000125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006226 RMS 0.000001823 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 0.000000064 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= 6.73D-11 DEPred=-1.64D-11 R=-4.11D+00 Trust test=-4.11D+00 RLast= 1.46D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00126 0.00306 0.00344 0.00387 0.00638 Eigenvalues --- 0.00868 0.00988 0.01310 0.01502 0.01607 Eigenvalues --- 0.01813 0.01876 0.01977 0.02123 0.02134 Eigenvalues --- 0.02181 0.02187 0.02202 0.02233 0.02238 Eigenvalues --- 0.02245 0.02252 0.02256 0.02287 0.02299 Eigenvalues --- 0.02308 0.02317 0.02321 0.02335 0.02515 Eigenvalues --- 0.02547 0.02669 0.03242 0.03330 0.04063 Eigenvalues --- 0.04783 0.04960 0.05239 0.05476 0.05671 Eigenvalues --- 0.05744 0.05760 0.06049 0.06625 0.06822 Eigenvalues --- 0.07599 0.08355 0.08612 0.09401 0.12496 Eigenvalues --- 0.14582 0.15323 0.15499 0.15991 0.15997 Eigenvalues --- 0.16000 0.16004 0.16007 0.16016 0.16023 Eigenvalues --- 0.16027 0.16081 0.16112 0.16591 0.17423 Eigenvalues --- 0.18146 0.20153 0.20689 0.21856 0.22190 Eigenvalues --- 0.22417 0.22814 0.23138 0.23990 0.24125 Eigenvalues --- 0.24287 0.24739 0.24809 0.24974 0.25059 Eigenvalues --- 0.25245 0.25898 0.26757 0.27123 0.28000 Eigenvalues --- 0.28690 0.29508 0.30093 0.30839 0.32394 Eigenvalues --- 0.33315 0.33824 0.34246 0.34812 0.34972 Eigenvalues --- 0.35037 0.35059 0.35367 0.35551 0.35886 Eigenvalues --- 0.35940 0.35949 0.36000 0.36028 0.36068 Eigenvalues --- 0.36153 0.36387 0.36525 0.36555 0.37070 Eigenvalues --- 0.37583 0.41806 0.42511 0.42752 0.43109 Eigenvalues --- 0.43554 0.44859 0.45487 0.46501 0.47046 Eigenvalues --- 0.47292 0.47533 0.48047 0.48336 0.48462 Eigenvalues --- 0.48700 0.49898 0.50500 0.51439 0.52873 Eigenvalues --- 0.53526 0.53930 0.56300 0.57038 0.62000 Eigenvalues --- 0.65259 0.66775 1.28772 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-5.74215090D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44310 0.55690 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002525 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29424 0.00000 0.00000 0.00000 0.00000 3.29424 R2 3.23197 -0.00000 0.00000 -0.00000 0.00000 3.23197 R3 2.55482 -0.00000 0.00000 0.00000 0.00000 2.55482 R4 2.53272 0.00000 0.00000 0.00000 0.00000 2.53272 R5 2.65782 -0.00000 0.00000 0.00000 0.00000 2.65782 R6 1.83609 -0.00000 -0.00000 -0.00000 -0.00000 1.83609 R7 2.55153 0.00000 0.00000 0.00000 0.00000 2.55153 R8 2.73095 0.00000 0.00000 0.00000 0.00000 2.73095 R9 2.53005 -0.00000 -0.00000 -0.00000 -0.00000 2.53005 R10 2.44772 -0.00000 -0.00000 -0.00000 -0.00000 2.44772 R11 2.59991 -0.00000 -0.00000 0.00000 -0.00000 2.59991 R12 2.49500 0.00000 0.00000 0.00000 0.00000 2.49500 R13 2.49655 -0.00000 -0.00000 0.00000 -0.00000 2.49655 R14 2.55513 -0.00000 -0.00000 0.00000 0.00000 2.55513 R15 2.19128 -0.00000 -0.00000 0.00000 -0.00000 2.19128 R16 2.93565 -0.00000 -0.00000 0.00000 0.00000 2.93565 R17 2.91671 -0.00000 -0.00000 -0.00000 -0.00000 2.91671 R18 2.88452 -0.00000 -0.00000 -0.00000 -0.00000 2.88452 R19 2.88375 -0.00000 -0.00000 -0.00000 -0.00000 2.88375 R20 2.83490 -0.00000 -0.00000 -0.00000 -0.00000 2.83490 R21 2.06058 0.00000 0.00000 0.00000 0.00000 2.06058 R22 2.05696 0.00000 0.00000 0.00000 0.00000 2.05696 R23 2.05125 0.00000 0.00000 0.00000 0.00000 2.05125 R24 2.62683 0.00000 -0.00000 -0.00000 -0.00000 2.62683 R25 2.63089 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 -0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05731 0.00000 0.00000 -0.00000 0.00000 2.05731 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62327 -0.00000 -0.00000 -0.00000 -0.00000 2.62327 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58624 0.00000 0.00000 0.00000 0.00000 2.58624 R33 2.77128 -0.00000 -0.00000 -0.00000 -0.00000 2.77128 R34 2.61400 -0.00000 -0.00000 -0.00000 -0.00000 2.61400 R35 2.03880 -0.00000 -0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 -0.00000 -0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 -0.00000 -0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64394 0.00000 -0.00000 0.00000 -0.00000 2.64394 R41 2.64322 -0.00000 -0.00000 -0.00000 -0.00000 2.64322 R42 2.03536 -0.00000 -0.00000 -0.00000 -0.00000 2.03536 R43 2.60995 0.00000 0.00000 0.00000 0.00000 2.60995 R44 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R45 2.61162 -0.00000 -0.00000 0.00000 -0.00000 2.61162 R46 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R47 2.64376 -0.00000 -0.00000 -0.00000 -0.00000 2.64376 R48 2.04132 0.00000 0.00000 -0.00000 0.00000 2.04132 R49 2.64143 -0.00000 0.00000 -0.00000 0.00000 2.64143 R50 2.04158 -0.00000 -0.00000 -0.00000 -0.00000 2.04158 R51 2.69603 0.00000 0.00000 -0.00000 0.00000 2.69603 A1 1.56030 -0.00000 -0.00000 -0.00000 -0.00000 1.56030 A2 1.86446 0.00000 0.00000 0.00000 0.00000 1.86446 A3 2.09305 0.00000 -0.00000 -0.00000 -0.00000 2.09305 A4 1.91283 -0.00000 -0.00000 -0.00000 -0.00000 1.91283 A5 2.26839 0.00000 0.00000 0.00000 0.00000 2.26839 A6 1.95332 -0.00000 -0.00000 -0.00000 -0.00000 1.95332 A7 1.79044 0.00000 0.00000 0.00000 0.00000 1.79044 A8 1.79170 0.00000 0.00000 0.00000 0.00000 1.79170 A9 1.87202 -0.00000 0.00000 0.00000 0.00000 1.87202 A10 1.89700 -0.00000 -0.00000 -0.00000 -0.00000 1.89700 A11 1.92941 0.00000 -0.00000 -0.00000 -0.00000 1.92941 A12 1.92145 0.00000 -0.00000 0.00000 0.00000 1.92145 A13 1.91215 -0.00000 0.00000 0.00000 0.00000 1.91215 A14 1.93090 -0.00000 0.00000 -0.00000 0.00000 1.93090 A15 1.93901 -0.00000 0.00000 -0.00000 0.00000 1.93901 A16 1.94823 0.00000 -0.00000 -0.00000 -0.00000 1.94823 A17 1.85396 0.00000 -0.00000 -0.00000 -0.00000 1.85396 A18 1.92368 0.00000 -0.00000 0.00000 -0.00000 1.92368 A19 1.91271 0.00000 0.00000 0.00000 0.00000 1.91271 A20 1.88398 -0.00000 0.00000 0.00000 0.00000 1.88398 A21 1.92838 -0.00000 -0.00000 -0.00000 -0.00000 1.92838 A22 1.90165 0.00000 -0.00000 -0.00000 -0.00000 1.90165 A23 1.88102 0.00000 -0.00000 0.00000 0.00000 1.88102 A24 1.89118 0.00000 -0.00000 -0.00000 -0.00000 1.89118 A25 1.95426 0.00000 0.00000 0.00000 0.00000 1.95426 A26 1.90677 -0.00000 0.00000 0.00000 0.00000 1.90677 A27 2.13823 0.00000 0.00000 -0.00000 0.00000 2.13823 A28 2.11114 -0.00000 -0.00000 -0.00000 -0.00000 2.11114 A29 2.03381 0.00000 -0.00000 0.00000 0.00000 2.03381 A30 1.91715 0.00000 -0.00000 0.00000 0.00000 1.91715 A31 1.93000 0.00000 0.00000 0.00000 0.00000 1.93000 A32 1.92166 0.00000 0.00000 0.00000 0.00000 1.92166 A33 1.90157 -0.00000 -0.00000 -0.00000 -0.00000 1.90157 A34 1.89802 -0.00000 -0.00000 -0.00000 -0.00000 1.89802 A35 1.89490 -0.00000 -0.00000 -0.00000 -0.00000 1.89490 A36 1.98687 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0.00000 -3.14099 D115 3.13998 0.00000 0.00000 0.00000 0.00000 3.13998 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00024 -0.00000 -0.00000 -0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13898 -0.00000 -0.00000 -0.00000 -0.00000 3.13898 D120 -0.00120 -0.00000 -0.00000 0.00000 -0.00000 -0.00120 D121 0.00059 -0.00000 0.00000 0.00000 0.00000 0.00059 D122 3.14076 -0.00000 -0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D124 -0.00142 -0.00000 -0.00000 -0.00000 -0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000167 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.919812D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746893 -1.564130 2.599596 2 9 0 -3.557588 -0.955821 1.729732 3 9 0 -6.923196 -0.957230 -1.512983 4 8 0 -0.782842 0.323488 -1.210052 5 7 0 -2.190906 1.985914 0.815893 6 7 0 1.565312 -1.041174 0.233475 7 7 0 -1.983120 2.729349 -0.291898 8 7 0 -3.806833 3.454474 0.811462 9 7 0 8.667543 0.760204 -1.745541 10 6 0 -1.504056 -0.181385 -0.113205 11 6 0 -0.862953 -1.542766 0.272713 12 6 0 -1.381220 0.814030 1.059962 13 6 0 -2.968625 -0.393987 -0.487100 14 6 0 -0.774572 -2.470491 -0.935691 15 6 0 0.493556 -1.360723 0.886903 16 6 0 -3.929622 -0.773403 0.442841 17 6 0 -3.407217 -0.212891 -1.795948 18 6 0 2.658498 -0.932429 1.061716 19 6 0 -5.260531 -0.969399 0.133596 20 6 0 -4.733929 -0.399037 -2.159551 21 6 0 -3.286717 2.421434 1.449946 22 6 0 2.399189 -1.179553 2.382588 23 6 0 -5.637089 -0.774504 -1.183089 24 6 0 3.955958 -0.572926 0.480366 25 6 0 -2.977231 3.597040 -0.246680 26 6 0 5.120935 -0.527761 1.253871 27 6 0 4.037547 -0.266581 -0.881965 28 6 0 6.333089 -0.184562 0.687825 29 6 0 5.244994 0.077236 -1.459731 30 6 0 6.401470 0.120416 -0.675832 31 6 0 7.651560 0.473540 -1.265735 32 1 0 -1.516165 -1.984544 1.025800 33 1 0 -0.338951 1.115952 1.145655 34 1 0 -1.705548 0.376906 1.999107 35 1 0 -0.101741 -2.047463 -1.677246 36 1 0 -1.756313 -2.606965 -1.386014 37 1 0 -0.393778 -3.444128 -0.632793 38 1 0 -1.027187 1.259519 -1.300499 39 1 0 -2.679517 0.075300 -2.539575 40 1 0 -5.971721 -1.259400 0.891293 41 1 0 -5.066862 -0.257677 -3.176750 42 1 0 -3.654086 1.967709 2.355125 43 1 0 3.073912 -1.158351 3.220851 44 1 0 -3.099292 4.356417 -1.000678 45 1 0 5.085759 -0.766900 2.307113 46 1 0 3.138016 -0.301558 -1.477887 47 1 0 7.227689 -0.153329 1.292461 48 1 0 5.299087 0.312958 -2.512669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433426 0.000000 3 F 8.724214 4.673598 0.000000 4 O 4.518474 4.240069 6.279806 0.000000 5 N 4.941161 3.369974 6.039895 2.975022 0.000000 6 N 2.557699 5.337619 8.666713 3.075695 4.859181 7 N 5.852151 4.488476 6.283809 2.841098 1.350211 8 N 7.008582 4.511767 5.880297 4.799386 2.183554 9 N 9.328421 12.824823 15.686772 9.475613 11.223600 10 C 3.786561 2.865861 5.650521 1.406457 2.456047 11 C 2.829566 3.119049 6.344928 2.384935 3.809210 12 C 3.543301 2.884015 6.361675 2.398260 1.445155 13 C 4.970111 2.361542 4.124113 2.411447 2.822511 14 C 3.954061 4.140517 6.358365 2.807430 4.993354 15 C 1.743236 4.157653 7.805797 2.977076 4.290845 16 C 5.210243 1.351953 3.580576 3.719872 3.282701 17 C 6.197038 3.606241 3.605027 2.741956 3.624343 18 C 2.533447 6.251922 9.921621 4.310578 5.665145 19 C 6.521044 2.334063 2.340048 4.850428 4.315322 20 C 7.351622 4.101257 2.350004 4.127310 4.583473 21 C 5.785881 3.399632 5.780856 4.212642 1.338844 22 C 1.710285 5.996622 10.106026 5.029067 5.791691 23 C 7.462402 3.583536 1.340257 4.976950 4.846857 24 C 3.971363 7.626330 11.066939 5.110509 6.666646 25 C 6.971948 4.997155 6.157560 4.057040 2.084010 26 C 4.692257 8.702095 12.365315 6.453691 7.744249 27 C 4.963194 8.061147 11.000594 4.867440 6.837402 28 C 6.063304 9.975264 13.459928 7.382176 8.796922 29 C 6.277350 9.419413 12.212199 6.038028 8.007129 30 C 6.748360 10.301838 13.394360 7.207008 8.918197 31 C 8.171126 11.690205 14.646902 8.435920 10.173228 32 H 2.788372 2.391903 6.061087 3.296030 4.032849 33 H 3.236640 3.872082 7.397211 2.524756 2.072514 34 H 3.184756 2.297559 6.429506 3.339602 2.055353 35 H 4.386931 4.974140 6.909982 2.510693 5.181551 36 H 4.820647 3.959640 5.425351 3.092922 5.111927 37 H 3.909459 4.667215 7.042208 3.831388 5.900315 38 H 5.131383 4.526916 6.302544 0.971617 2.522103 39 H 6.390548 4.478974 4.486515 2.329508 3.892088 40 H 6.939088 2.573554 2.603296 5.817702 4.983203 41 H 8.298961 5.180626 2.589107 4.749577 5.407959 42 H 5.648209 2.991229 5.848470 4.863948 2.123785 43 H 2.442463 6.800091 11.063082 6.058324 6.586996 44 H 7.925149 5.990413 6.566548 4.655566 3.121599 45 H 4.421186 8.664671 12.603347 6.928194 7.921589 46 H 4.892588 7.453053 10.082615 3.979390 6.236293 47 H 6.760153 10.823928 14.448679 8.405863 9.670233 48 H 7.097970 9.901942 12.328704 6.219869 8.365290 6 7 8 9 10 6 N 0.000000 7 N 5.204251 0.000000 8 N 7.028858 2.251474 0.000000 9 N 7.589674 10.928277 13.015660 0.000000 10 C 3.206313 2.955301 4.401961 10.344687 0.000000 11 C 2.479839 4.452474 5.824867 10.010363 1.553481 12 C 3.578675 2.420383 3.594063 10.433187 1.543458 13 C 4.636233 3.280938 4.147229 11.760792 1.526420 14 C 2.980763 5.377117 6.881304 10.012331 2.539416 15 C 1.295276 4.924651 6.456404 8.845459 2.526165 16 C 5.505436 4.074061 4.245692 12.877481 2.557936 17 C 5.434211 3.598193 4.517504 12.114012 2.540597 18 C 1.375815 6.065106 7.817163 6.845021 4.389917 19 C 6.826951 4.960161 4.705676 14.160294 3.846164 20 C 6.768999 4.565290 4.953380 13.457886 3.829750 21 C 6.083719 2.197316 1.321118 12.484997 3.520793 22 C 2.309369 6.452676 7.902996 7.752184 4.739266 23 C 7.345226 5.140301 5.021188 14.397715 4.310267 24 C 2.448552 6.839157 8.751599 5.378747 5.506123 25 C 6.509860 1.320299 1.352119 12.078700 4.057654 26 C 3.734603 7.966541 9.785650 4.820140 6.773433 27 C 2.820664 6.750719 8.845803 4.820468 5.595321 28 C 4.865380 8.866232 10.773851 3.501932 7.877976 29 C 4.202124 7.787373 9.924697 3.501710 6.886922 30 C 5.056141 8.789499 10.841468 2.586251 7.931266 31 C 6.448597 9.943042 12.020626 1.159574 9.251084 32 H 3.318618 4.916824 5.905592 10.905131 2.132806 33 H 3.018523 2.715309 4.196019 9.465860 2.150647 34 H 3.978308 3.295412 3.911179 11.034959 2.194117 35 H 2.728100 5.317585 7.084679 9.208039 2.809797 36 H 4.013432 5.452043 6.765691 10.960103 2.750839 37 H 3.219105 6.383889 7.831061 10.050977 3.485424 38 H 3.790424 2.022742 4.123667 9.717775 1.926987 39 H 5.191810 3.546970 4.890716 11.395410 2.708296 40 H 7.568832 5.763592 5.187843 15.011321 4.704377 41 H 7.498615 5.172442 5.592278 13.846238 4.699438 42 H 6.387244 3.221637 2.148650 13.042088 3.915850 43 H 3.348734 7.281977 8.627163 7.722345 5.747015 44 H 7.239865 2.096559 2.144287 12.326637 4.891220 45 H 4.094967 8.303474 9.956664 5.620073 7.044603 46 H 2.439096 6.067866 8.220694 5.636900 4.840003 47 H 5.828571 9.780544 11.619306 3.483845 8.844211 48 H 4.828670 7.987572 10.190031 3.483535 7.230806 11 12 13 14 15 11 C 0.000000 12 C 2.538276 0.000000 13 C 2.516121 2.524393 0.000000 14 C 1.526016 3.890852 3.054009 0.000000 15 C 1.500162 2.876506 3.848267 2.482254 0.000000 16 C 3.166278 3.065148 1.390058 3.838593 4.484043 17 C 3.538531 3.649034 1.392207 3.573180 4.871472 18 C 3.660008 4.401073 5.861166 4.259254 2.213813 19 C 4.436981 4.368962 2.443194 4.849792 5.816367 20 C 4.712588 4.803900 2.431752 4.633062 6.126363 21 C 4.793265 2.523243 3.432190 5.994419 5.377006 22 C 3.901931 4.473836 6.137235 4.769722 2.429266 23 C 5.049947 5.066275 2.783863 5.155740 6.497179 24 C 4.919920 5.544822 6.994131 5.289980 3.574091 25 C 5.581894 3.464060 3.998272 6.491639 6.157174 26 C 6.148156 6.641990 8.275860 6.582202 4.716050 27 C 5.193922 5.856777 7.018447 5.293070 4.109247 28 C 7.334852 7.787569 9.377963 7.640688 5.960128 29 C 6.552312 7.127302 8.284419 6.557492 5.490954 30 C 7.512506 8.004021 9.386102 7.633866 6.288033 31 C 8.884213 9.333590 10.683969 8.931738 7.696453 32 H 1.090410 2.802034 2.632181 2.152568 2.108892 33 H 2.846996 1.088497 3.443979 4.169453 2.625631 34 H 2.715795 1.085477 2.893245 4.193736 3.015362 35 H 2.153254 4.161432 3.517023 1.086995 2.720450 36 H 2.163790 4.222168 2.678622 1.088683 3.432373 37 H 2.157602 4.687470 3.994299 1.088448 2.727163 38 H 3.217883 2.428081 2.676730 3.756312 3.736717 39 H 3.718469 3.897174 2.125198 3.561224 4.885828 40 H 5.153877 5.039867 3.415772 5.640476 6.466073 41 H 5.587764 5.716839 3.414000 5.323781 6.974829 42 H 4.944723 2.859080 3.758418 6.230464 5.516979 43 H 4.933375 5.329908 7.130596 5.814583 3.485183 44 H 6.436078 4.443705 4.779872 7.212158 7.011220 45 H 6.334661 6.773223 8.533452 6.910968 4.843341 46 H 4.540149 5.301764 6.187185 4.506283 3.702327 47 H 8.272177 8.666208 10.353240 8.623809 6.853526 48 H 7.012332 7.592184 8.541531 6.864676 6.119756 16 17 18 19 20 16 C 0.000000 17 C 2.366274 0.000000 18 C 6.619035 6.743655 0.000000 19 C 1.380350 2.780327 7.973318 0.000000 20 C 2.749455 1.388173 8.081402 2.420981 0.000000 21 C 3.410948 4.182106 6.837010 4.138413 4.803951 22 C 6.631849 7.218653 1.368580 7.985828 8.492444 23 C 2.357773 2.379777 8.595398 1.383271 1.382083 24 C 7.888217 7.715412 1.466497 9.231529 9.083697 25 C 4.525843 4.135299 7.347750 5.119613 4.765889 26 C 9.090142 9.062556 2.502853 10.451072 10.430071 27 C 8.092450 7.500850 2.474474 9.379743 8.865019 28 C 10.282508 10.052039 3.768516 11.633364 11.429455 29 C 9.408344 8.663600 3.750610 10.677088 10.014764 30 C 10.429851 9.878061 4.258802 11.740747 11.245816 31 C 11.772759 11.092738 5.685458 13.067605 12.448319 32 H 2.762513 3.831069 4.305352 3.980807 4.797322 33 H 4.117830 4.453438 3.631475 5.440120 5.703983 34 H 2.948165 4.200712 4.651662 4.234451 5.202655 35 H 4.557485 3.782316 4.045260 5.572656 4.940354 36 H 3.380818 2.936856 5.318460 4.155765 3.786754 37 H 4.559820 4.568877 4.300742 5.513341 5.517289 38 H 3.949194 2.842183 4.895811 4.994588 4.150750 39 H 3.343331 1.079621 6.517609 3.859906 2.142434 40 H 2.146503 3.859162 8.638093 1.078886 3.402940 41 H 3.828933 2.159408 8.837481 3.391526 1.079593 42 H 3.353572 4.695462 7.066288 4.017768 5.210551 43 H 7.544203 8.250284 2.210310 8.889870 9.512500 44 H 5.393352 4.648209 8.085636 5.858485 5.160366 45 H 9.206120 9.448422 2.733132 10.574068 10.794105 46 H 7.339164 6.553556 2.660360 8.577790 7.902005 47 H 11.206780 11.074432 4.640877 12.568396 12.452192 48 H 9.751116 8.751567 4.615184 10.961418 10.064444 21 22 23 24 25 21 C 0.000000 22 C 6.794590 0.000000 23 C 4.761422 8.801130 0.000000 24 C 7.897001 2.531792 9.738289 0.000000 25 C 2.087192 7.657335 5.202125 8.123197 0.000000 26 C 8.912060 3.017737 11.033347 1.399114 9.211185 27 C 8.142977 3.764975 9.692639 1.398731 8.033571 28 C 9.995634 4.397476 12.129860 2.417564 10.092367 29 C 9.314053 4.943838 10.918871 2.418326 9.025824 30 C 10.182072 5.202124 12.082430 2.792498 10.011549 31 C 11.437443 6.605329 13.347383 4.219174 11.125013 32 H 4.767326 4.221242 4.829638 5.677526 5.908299 33 H 3.238241 3.781105 6.088279 4.662742 3.880067 34 H 2.642304 4.406641 5.187402 5.938132 4.126742 35 H 6.316204 4.846665 5.701289 4.826434 6.494257 36 H 5.972403 5.788615 4.296454 6.344347 6.424827 37 H 6.863798 4.692706 5.909487 5.329459 7.510084 38 H 3.744392 5.590550 5.040064 5.600095 3.221368 39 H 4.667902 7.183008 3.362953 7.319138 4.212915 40 H 4.590193 8.503087 2.156423 9.959866 5.817814 41 H 5.634968 9.354037 2.137044 9.740902 5.273587 42 H 1.077114 6.822620 4.896018 8.239072 3.143603 43 H 7.510563 1.076283 9.768498 2.937854 8.441199 44 H 3.128074 8.504513 5.727132 8.733182 1.077064 45 H 8.999921 2.719125 11.276571 2.156636 9.517229 46 H 7.567303 4.027406 8.792784 2.139492 7.356030 47 H 10.826216 5.055286 13.115515 3.397025 10.980648 48 H 9.688344 5.882221 11.070244 3.398094 9.187891 26 27 28 29 30 26 C 0.000000 27 C 2.409095 0.000000 28 C 1.381126 2.782172 0.000000 29 C 2.782992 1.382010 2.421670 0.000000 30 C 2.404923 2.404244 1.399017 1.397783 0.000000 31 C 3.708784 3.708928 2.447011 2.446681 1.426677 32 H 6.798922 6.118389 8.060084 7.492802 8.367518 33 H 5.702969 5.017606 6.813006 6.248793 7.052813 34 H 6.926375 6.457383 8.164214 7.769389 8.540774 35 H 6.178777 4.575774 7.104294 5.757537 6.927790 36 H 7.654321 6.268993 8.695244 7.498578 8.630897 37 H 6.517420 5.458528 7.590753 6.699222 7.673540 38 H 6.893372 5.306192 7.759668 6.384622 7.541399 39 H 8.694882 6.927013 9.576571 7.997747 9.270378 40 H 11.122670 10.213500 12.353341 11.538137 12.548133 41 H 11.112811 9.389163 12.037407 10.459192 11.743942 42 H 9.189185 8.638982 10.351609 9.865122 10.663648 43 H 2.908085 4.307777 4.241075 5.305480 5.281290 44 H 9.823967 8.504157 10.603836 9.388783 10.407387 45 H 1.080621 3.394007 2.125333 3.863551 3.378814 46 H 3.383140 1.079584 3.861669 2.140834 3.386958 47 H 2.140117 3.862378 1.080218 3.399824 2.152151 48 H 3.863337 2.141622 3.399978 1.080356 2.150882 31 32 33 34 35 31 C 0.000000 32 H 9.764245 0.000000 33 H 8.371126 3.318626 0.000000 34 H 9.910802 2.561179 1.772613 0.000000 35 H 8.163238 3.051395 4.246437 4.686719 0.000000 36 H 9.900103 2.502384 4.719998 4.512772 1.770725 37 H 8.970852 2.478118 4.894917 4.821612 1.768287 38 H 8.714333 4.021780 2.545181 3.482324 3.454637 39 H 10.416929 4.278814 4.487999 4.651798 3.448865 40 H 13.901426 4.516183 6.118423 4.701594 6.455626 41 H 12.881960 5.766363 6.551579 6.204082 5.486736 42 H 11.964981 4.685948 3.630210 2.540512 6.708261 43 H 6.614180 5.154575 4.596360 5.166518 5.904798 44 H 11.433626 6.842565 4.767268 5.174722 7.103009 45 H 4.570258 6.834459 5.858464 6.893839 6.665216 46 H 4.584524 5.546376 4.580568 6.000826 3.685641 47 H 2.667771 8.937530 7.673765 8.976816 8.131878 48 H 2.667351 8.015418 6.768722 8.332174 5.953020 36 37 38 39 40 36 H 0.000000 37 H 1.767678 0.000000 38 H 3.935561 4.792842 0.000000 39 H 3.062280 4.609425 2.380732 0.000000 40 H 4.977121 6.181370 5.966350 4.938713 0.000000 41 H 4.436848 6.201847 4.705442 2.493247 4.286163 42 H 6.206875 6.988937 4.556941 5.337516 4.234202 43 H 6.830282 5.665706 6.565646 8.234461 9.341334 44 H 7.102167 8.264602 3.738220 4.568630 6.585424 45 H 7.989930 6.770223 7.381690 9.192345 11.158628 46 H 5.410896 4.802447 4.451667 5.925614 9.461384 47 H 9.690555 8.521897 8.767129 10.624948 13.251746 48 H 7.718417 7.075191 6.510535 7.982188 11.878147 41 42 43 44 45 41 H 0.000000 42 H 6.127799 0.000000 43 H 10.392916 7.469115 0.000000 44 H 5.467768 4.156336 9.292062 0.000000 45 H 11.550229 9.157799 2.244033 10.207102 0.000000 46 H 8.379026 8.122449 4.776645 7.799261 4.282110 47 H 13.082076 11.137373 4.688563 11.499689 2.448234 48 H 10.402861 10.324384 6.323717 9.442905 4.943874 46 47 48 46 H 0.000000 47 H 4.941885 0.000000 48 H 2.473587 4.291381 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900901 0.0620265 0.0603177 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3735099593 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3336940724 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125083.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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 197. Iteration 1 A*A^-1 deviation from orthogonality is 2.95D-15 for 1295 811. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 624. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 1457 486. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55927188 A.U. after 4 cycles NFock= 4 Conv=0.33D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000647 -0.000003244 -0.000002020 2 9 0.000000399 -0.000003327 -0.000000828 3 9 0.000000115 0.000000025 -0.000000528 4 8 -0.000000220 0.000001368 0.000000632 5 7 -0.000000542 -0.000001740 0.000003011 6 7 0.000000311 0.000000153 -0.000001396 7 7 -0.000000810 -0.000000150 0.000003862 8 7 -0.000000907 -0.000002232 0.000005107 9 7 -0.000000423 0.000004792 0.000000384 10 6 0.000000015 -0.000000283 0.000000017 11 6 0.000000448 -0.000000633 -0.000001878 12 6 -0.000000140 -0.000001862 0.000001343 13 6 0.000000052 -0.000000205 -0.000000111 14 6 0.000000599 0.000001022 -0.000003096 15 6 0.000000440 -0.000001062 -0.000001704 16 6 0.000000209 -0.000001730 -0.000000530 17 6 -0.000000138 0.000001411 0.000000130 18 6 0.000000342 -0.000000666 -0.000001348 19 6 0.000000259 -0.000001689 -0.000000712 20 6 -0.000000123 0.000001509 0.000000028 21 6 -0.000000669 -0.000002790 0.000003638 22 6 0.000000532 -0.000002487 -0.000001664 23 6 0.000000109 -0.000000046 -0.000000382 24 6 0.000000197 0.000000491 -0.000000955 25 6 -0.000001098 -0.000000540 0.000005207 26 6 0.000000192 -0.000000217 -0.000001023 27 6 -0.000000053 0.000002312 -0.000000552 28 6 0.000000058 0.000000878 -0.000000614 29 6 -0.000000210 0.000003436 -0.000000273 30 6 -0.000000140 0.000002725 -0.000000283 31 6 -0.000000175 0.000003905 0.000000031 32 1 0.000000622 -0.000001807 -0.000002364 33 1 -0.000000233 -0.000001622 0.000001645 34 1 0.000000038 -0.000003159 0.000000797 35 1 0.000000404 0.000002196 -0.000002578 36 1 0.000000595 0.000001337 -0.000003182 37 1 0.000000902 0.000000726 -0.000004417 38 1 -0.000000510 0.000001447 0.000001899 39 1 -0.000000269 0.000002610 0.000000465 40 1 0.000000417 -0.000002904 -0.000001016 41 1 -0.000000233 0.000002772 0.000000243 42 1 -0.000000371 -0.000004195 0.000003064 43 1 0.000000581 -0.000003417 -0.000001696 44 1 -0.000001363 0.000000439 0.000006205 45 1 0.000000402 -0.000001609 -0.000001364 46 1 -0.000000074 0.000002857 -0.000000554 47 1 0.000000151 0.000000351 -0.000000711 48 1 -0.000000335 0.000004857 0.000000068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006205 RMS 0.000001820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000090 RMS 0.000000014 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= -6.73D-11 DEPred=-1.92D-11 R= 3.51D+00 Trust test= 3.51D+00 RLast= 8.15D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00126 0.00306 0.00344 0.00387 0.00638 Eigenvalues --- 0.00868 0.00988 0.01310 0.01502 0.01607 Eigenvalues --- 0.01813 0.01876 0.01977 0.02123 0.02134 Eigenvalues --- 0.02181 0.02187 0.02202 0.02233 0.02238 Eigenvalues --- 0.02245 0.02252 0.02256 0.02287 0.02299 Eigenvalues --- 0.02308 0.02317 0.02321 0.02335 0.02515 Eigenvalues --- 0.02547 0.02669 0.03242 0.03330 0.04063 Eigenvalues --- 0.04783 0.04960 0.05239 0.05476 0.05671 Eigenvalues --- 0.05744 0.05760 0.06049 0.06625 0.06822 Eigenvalues --- 0.07599 0.08355 0.08612 0.09401 0.12496 Eigenvalues --- 0.14582 0.15323 0.15499 0.15991 0.15997 Eigenvalues --- 0.16000 0.16004 0.16007 0.16016 0.16023 Eigenvalues --- 0.16027 0.16081 0.16112 0.16591 0.17423 Eigenvalues --- 0.18146 0.20153 0.20689 0.21856 0.22190 Eigenvalues --- 0.22417 0.22814 0.23138 0.23990 0.24125 Eigenvalues --- 0.24287 0.24739 0.24809 0.24974 0.25059 Eigenvalues --- 0.25245 0.25898 0.26757 0.27123 0.28000 Eigenvalues --- 0.28690 0.29508 0.30093 0.30839 0.32394 Eigenvalues --- 0.33315 0.33824 0.34246 0.34812 0.34972 Eigenvalues --- 0.35037 0.35059 0.35367 0.35551 0.35886 Eigenvalues --- 0.35940 0.35949 0.36000 0.36028 0.36068 Eigenvalues --- 0.36153 0.36387 0.36525 0.36555 0.37070 Eigenvalues --- 0.37583 0.41806 0.42511 0.42752 0.43109 Eigenvalues --- 0.43554 0.44859 0.45487 0.46501 0.47046 Eigenvalues --- 0.47292 0.47533 0.48047 0.48336 0.48462 Eigenvalues --- 0.48700 0.49898 0.50500 0.51439 0.52873 Eigenvalues --- 0.53526 0.53930 0.56300 0.57038 0.62000 Eigenvalues --- 0.65259 0.66775 1.28772 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-2.11964457D-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= 1.26159945D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001227 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29424 -0.00000 0.00000 -0.00000 -0.00000 3.29424 R2 3.23197 -0.00000 0.00000 -0.00000 -0.00000 3.23197 R3 2.55482 -0.00000 0.00000 -0.00000 -0.00000 2.55482 R4 2.53272 -0.00000 0.00000 -0.00000 -0.00000 2.53272 R5 2.65782 0.00000 0.00000 -0.00000 -0.00000 2.65782 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55153 0.00000 0.00000 0.00000 0.00000 2.55153 R8 2.73095 0.00000 0.00000 0.00000 0.00000 2.73095 R9 2.53005 0.00000 0.00000 0.00000 0.00000 2.53005 R10 2.44772 0.00000 0.00000 0.00000 0.00000 2.44772 R11 2.59991 -0.00000 0.00000 0.00000 0.00000 2.59991 R12 2.49500 0.00000 0.00000 0.00000 0.00000 2.49500 R13 2.49655 -0.00000 0.00000 -0.00000 -0.00000 2.49655 R14 2.55513 0.00000 0.00000 -0.00000 -0.00000 2.55513 R15 2.19128 -0.00000 0.00000 -0.00000 -0.00000 2.19128 R16 2.93565 0.00000 0.00000 0.00000 0.00000 2.93565 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88452 0.00000 0.00000 0.00000 0.00000 2.88452 R19 2.88375 -0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83490 0.00000 0.00000 0.00000 0.00000 2.83490 R21 2.06058 0.00000 0.00000 0.00000 0.00000 2.06058 R22 2.05696 0.00000 0.00000 0.00000 0.00000 2.05696 R23 2.05125 0.00000 0.00000 0.00000 0.00000 2.05125 R24 2.62683 0.00000 0.00000 0.00000 0.00000 2.62683 R25 2.63089 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 -0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.05731 0.00000 0.00000 0.00000 0.00000 2.05731 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 0.00000 -0.00000 -0.00000 2.60848 R30 2.62327 -0.00000 0.00000 0.00000 0.00000 2.62327 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58624 -0.00000 0.00000 -0.00000 -0.00000 2.58624 R33 2.77128 -0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61400 -0.00000 0.00000 0.00000 0.00000 2.61400 R35 2.03880 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1.86446 A3 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A4 1.91283 -0.00000 0.00000 0.00000 0.00000 1.91283 A5 2.26839 0.00000 0.00000 -0.00000 -0.00000 2.26839 A6 1.95332 -0.00000 0.00000 0.00000 0.00000 1.95332 A7 1.79044 -0.00000 0.00000 -0.00000 -0.00000 1.79044 A8 1.79170 0.00000 0.00000 0.00000 0.00000 1.79170 A9 1.87202 0.00000 0.00000 -0.00000 -0.00000 1.87202 A10 1.89700 0.00000 0.00000 0.00000 0.00000 1.89700 A11 1.92941 -0.00000 0.00000 0.00000 0.00000 1.92941 A12 1.92145 -0.00000 0.00000 -0.00000 -0.00000 1.92145 A13 1.91215 0.00000 0.00000 -0.00000 -0.00000 1.91215 A14 1.93090 0.00000 0.00000 -0.00000 -0.00000 1.93090 A15 1.93901 0.00000 0.00000 0.00000 0.00000 1.93901 A16 1.94823 -0.00000 0.00000 0.00000 0.00000 1.94823 A17 1.85396 -0.00000 0.00000 -0.00000 -0.00000 1.85396 A18 1.92368 0.00000 0.00000 0.00000 0.00000 1.92368 A19 1.91271 -0.00000 0.00000 -0.00000 -0.00000 1.91271 A20 1.88398 0.00000 0.00000 -0.00000 -0.00000 1.88398 A21 1.92838 0.00000 0.00000 0.00000 0.00000 1.92838 A22 1.90165 -0.00000 0.00000 0.00000 0.00000 1.90165 A23 1.88102 -0.00000 0.00000 -0.00000 -0.00000 1.88102 A24 1.89118 -0.00000 0.00000 0.00000 0.00000 1.89118 A25 1.95426 0.00000 0.00000 -0.00000 -0.00000 1.95426 A26 1.90677 0.00000 0.00000 -0.00000 -0.00000 1.90677 A27 2.13823 0.00000 0.00000 -0.00000 -0.00000 2.13823 A28 2.11114 -0.00000 0.00000 0.00000 0.00000 2.11114 A29 2.03381 -0.00000 0.00000 0.00000 0.00000 2.03381 A30 1.91715 -0.00000 0.00000 -0.00000 -0.00000 1.91715 A31 1.93000 -0.00000 0.00000 -0.00000 -0.00000 1.93000 A32 1.92166 -0.00000 0.00000 -0.00000 -0.00000 1.92166 A33 1.90157 0.00000 0.00000 0.00000 0.00000 1.90157 A34 1.89802 0.00000 0.00000 0.00000 0.00000 1.89802 A35 1.89490 0.00000 0.00000 0.00000 0.00000 1.89490 A36 1.98687 -0.00000 0.00000 -0.00000 -0.00000 1.98687 A37 2.11705 -0.00000 0.00000 -0.00000 -0.00000 2.11705 A38 2.17925 0.00000 0.00000 0.00000 0.00000 2.17925 A39 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A40 2.04814 0.00000 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2.25153 -0.00000 0.00000 0.00000 0.00000 2.25153 A60 2.06725 -0.00000 0.00000 -0.00000 -0.00000 2.06725 A61 2.08313 -0.00000 0.00000 0.00000 0.00000 2.08313 A62 2.13281 0.00000 0.00000 -0.00000 -0.00000 2.13281 A63 2.12401 0.00000 0.00000 -0.00000 -0.00000 2.12401 A64 2.08449 -0.00000 0.00000 0.00000 0.00000 2.08450 A65 2.07468 0.00000 0.00000 -0.00000 -0.00000 2.07468 A66 2.00367 0.00000 0.00000 0.00000 0.00000 2.00367 A67 2.12316 -0.00000 0.00000 -0.00000 -0.00000 2.12316 A68 2.15634 -0.00000 0.00000 0.00000 0.00000 2.15634 A69 2.10856 0.00000 0.00000 0.00000 0.00000 2.10856 A70 2.09971 0.00000 0.00000 0.00000 0.00000 2.09971 A71 2.07490 -0.00000 0.00000 -0.00000 -0.00000 2.07490 A72 2.10904 0.00000 0.00000 0.00000 0.00000 2.10904 A73 2.07365 -0.00000 0.00000 0.00000 0.00000 2.07365 A74 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A75 2.09042 0.00000 0.00000 0.00000 0.00000 2.09042 A76 2.09975 0.00000 0.00000 0.00000 0.00000 2.09975 A77 2.09302 -0.00000 0.00000 -0.00000 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0.00000 -0.00562 D85 0.00360 0.00000 0.00000 0.00000 0.00000 0.00360 D86 -3.13952 -0.00000 0.00000 -0.00000 -0.00000 -3.13952 D87 -3.13984 0.00000 0.00000 0.00000 0.00000 -3.13984 D88 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D89 -3.07092 -0.00000 0.00000 -0.00002 -0.00002 -3.07094 D90 0.07037 -0.00000 0.00000 -0.00002 -0.00002 0.07035 D91 0.07259 -0.00000 0.00000 -0.00002 -0.00002 0.07257 D92 -3.06930 -0.00000 0.00000 -0.00002 -0.00002 -3.06932 D93 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D94 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D95 -0.00256 0.00000 0.00000 0.00000 0.00000 -0.00256 D96 3.13805 -0.00000 0.00000 0.00000 0.00000 3.13805 D97 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13969 D98 -0.00092 0.00000 0.00000 -0.00000 -0.00000 -0.00092 D99 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00202 D100 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D101 -3.13963 0.00000 0.00000 -0.00000 -0.00000 -3.13963 D102 0.00728 -0.00000 0.00000 -0.00000 -0.00000 0.00728 D103 0.00227 0.00000 0.00000 -0.00000 -0.00000 0.00226 D104 -3.13401 -0.00000 0.00000 -0.00000 -0.00000 -3.13401 D105 3.14046 0.00000 0.00000 0.00000 0.00000 3.14047 D106 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 D107 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D108 -3.14141 -0.00000 0.00000 0.00000 0.00000 -3.14141 D109 -0.00169 -0.00000 0.00000 0.00000 0.00000 -0.00169 D110 -3.14041 -0.00000 0.00000 -0.00000 -0.00000 -3.14041 D111 3.13466 0.00000 0.00000 0.00000 0.00000 3.13466 D112 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00406 D113 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D114 -3.14099 -0.00000 0.00000 -0.00000 -0.00000 -3.14099 D115 3.13998 0.00000 0.00000 -0.00000 -0.00000 3.13998 D116 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D118 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13898 0.00000 0.00000 0.00000 0.00000 3.13898 D120 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D121 0.00059 0.00000 0.00000 -0.00000 -0.00000 0.00059 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000080 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.242442D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746892 -1.564132 2.599591 2 9 0 -3.557586 -0.955825 1.729731 3 9 0 -6.923198 -0.957228 -1.512980 4 8 0 -0.782844 0.323491 -1.210054 5 7 0 -2.190906 1.985912 0.815896 6 7 0 1.565312 -1.041174 0.233471 7 7 0 -1.983123 2.729349 -0.291894 8 7 0 -3.806832 3.454473 0.811472 9 7 0 8.667547 0.760199 -1.745536 10 6 0 -1.504057 -0.181385 -0.113207 11 6 0 -0.862953 -1.542766 0.272708 12 6 0 -1.381220 0.814028 1.059962 13 6 0 -2.968626 -0.393986 -0.487101 14 6 0 -0.774572 -2.470488 -0.935698 15 6 0 0.493556 -1.360724 0.886898 16 6 0 -3.929621 -0.773404 0.442840 17 6 0 -3.407219 -0.212887 -1.795948 18 6 0 2.658498 -0.932429 1.061714 19 6 0 -5.260531 -0.969400 0.133597 20 6 0 -4.733933 -0.399033 -2.159550 21 6 0 -3.286715 2.421432 1.449953 22 6 0 2.399188 -1.179554 2.382585 23 6 0 -5.637091 -0.774502 -1.183087 24 6 0 3.955959 -0.572926 0.480365 25 6 0 -2.977234 3.597040 -0.246671 26 6 0 5.120931 -0.527739 1.253877 27 6 0 4.037553 -0.266604 -0.881970 28 6 0 6.333085 -0.184541 0.687832 29 6 0 5.245002 0.077211 -1.459735 30 6 0 6.401473 0.120413 -0.675830 31 6 0 7.651563 0.473536 -1.265732 32 1 0 -1.516165 -1.984546 1.025793 33 1 0 -0.338950 1.115950 1.145654 34 1 0 -1.705546 0.376902 1.999107 35 1 0 -0.101740 -2.047458 -1.677252 36 1 0 -1.756312 -2.606961 -1.386023 37 1 0 -0.393778 -3.444126 -0.632803 38 1 0 -1.027189 1.259522 -1.300499 39 1 0 -2.679521 0.075306 -2.539575 40 1 0 -5.971721 -1.259402 0.891294 41 1 0 -5.066866 -0.257671 -3.176748 42 1 0 -3.654081 1.967706 2.355132 43 1 0 3.073909 -1.158353 3.220848 44 1 0 -3.099297 4.356419 -1.000668 45 1 0 5.085750 -0.766858 2.307122 46 1 0 3.138026 -0.301597 -1.477897 47 1 0 7.227682 -0.153291 1.292473 48 1 0 5.299099 0.312916 -2.512677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433422 0.000000 3 F 8.724211 4.673598 0.000000 4 O 4.518474 4.240069 6.279806 0.000000 5 N 4.941158 3.369975 6.039895 2.975022 0.000000 6 N 2.557699 5.337618 8.666715 3.075697 4.859181 7 N 5.852149 4.488475 6.283808 2.841098 1.350211 8 N 7.008578 4.511768 5.880299 4.799387 2.183554 9 N 9.328421 12.824824 15.686778 9.475618 11.223605 10 C 3.786560 2.865861 5.650521 1.406457 2.456048 11 C 2.829566 3.119049 6.344928 2.384935 3.809210 12 C 3.543298 2.884015 6.361675 2.398260 1.445155 13 C 4.970109 2.361542 4.124113 2.411448 2.822511 14 C 3.954062 4.140518 6.358366 2.807430 4.993355 15 C 1.743236 4.157652 7.805797 2.977077 4.290845 16 C 5.210240 1.351952 3.580576 3.719872 3.282702 17 C 6.197037 3.606242 3.605027 2.741956 3.624344 18 C 2.533447 6.251920 9.921621 4.310579 5.665144 19 C 6.521041 2.334063 2.340048 4.850428 4.315322 20 C 7.351620 4.101258 2.350004 4.127310 4.583473 21 C 5.785877 3.399634 5.780858 4.212643 1.338844 22 C 1.710285 5.996618 10.106024 5.029067 5.791688 23 C 7.462400 3.583536 1.340257 4.976951 4.846857 24 C 3.971363 7.626329 11.066941 5.110512 6.666646 25 C 6.971946 4.997155 6.157559 4.057040 2.084009 26 C 4.692257 8.702089 12.365314 6.453689 7.744238 27 C 4.963195 8.061151 11.000601 4.867451 6.837418 28 C 6.063304 9.975260 13.459928 7.382175 8.796913 29 C 6.277351 9.419417 12.212207 6.038039 8.007144 30 C 6.748360 10.301838 13.394364 7.207013 8.918200 31 C 8.171126 11.690206 14.646907 8.435925 10.173232 32 H 2.788371 2.391903 6.061086 3.296030 4.032849 33 H 3.236639 3.872082 7.397211 2.524756 2.072514 34 H 3.184753 2.297559 6.429506 3.339602 2.055353 35 H 4.386932 4.974141 6.909984 2.510693 5.181552 36 H 4.820647 3.959641 5.425352 3.092920 5.111927 37 H 3.909460 4.667215 7.042209 3.831388 5.900315 38 H 5.131383 4.526916 6.302543 0.971617 2.522103 39 H 6.390548 4.478974 4.486515 2.329508 3.892088 40 H 6.939085 2.573554 2.603296 5.817702 4.983203 41 H 8.298959 5.180626 2.589107 4.749578 5.407959 42 H 5.648204 2.991232 5.848474 4.863949 2.123785 43 H 2.442463 6.800087 11.063080 6.058325 6.586993 44 H 7.925147 5.990413 6.566546 4.655566 3.121599 45 H 4.421185 8.664662 12.603343 6.928188 7.921567 46 H 4.892589 7.453061 10.082625 3.979409 6.236321 47 H 6.760153 10.823921 14.448678 8.405860 9.670217 48 H 7.097970 9.901950 12.328715 6.219884 8.365314 6 7 8 9 10 6 N 0.000000 7 N 5.204253 0.000000 8 N 7.028859 2.251474 0.000000 9 N 7.589675 10.928285 13.015665 0.000000 10 C 3.206314 2.955301 4.401961 10.344690 0.000000 11 C 2.479840 4.452474 5.824868 10.010364 1.553481 12 C 3.578675 2.420384 3.594063 10.433189 1.543458 13 C 4.636234 3.280937 4.147230 11.760797 1.526420 14 C 2.980763 5.377117 6.881306 10.012332 2.539416 15 C 1.295276 4.924651 6.456403 8.845460 2.526165 16 C 5.505436 4.074060 4.245693 12.877484 2.557936 17 C 5.434213 3.598191 4.517505 12.114018 2.540598 18 C 1.375815 6.065107 7.817162 6.845021 4.389917 19 C 6.826951 4.960160 4.705678 14.160298 3.846164 20 C 6.769001 4.565289 4.953381 13.457893 3.829750 21 C 6.083719 2.197316 1.321118 12.485001 3.520794 22 C 2.309369 6.452674 7.902992 7.752184 4.739265 23 C 7.345227 5.140300 5.021189 14.397720 4.310267 24 C 2.448552 6.839159 8.751599 5.378748 5.506124 25 C 6.509861 1.320299 1.352119 12.078708 4.057654 26 C 3.734604 7.966531 9.785636 4.820140 6.773429 27 C 2.820664 6.750738 8.845821 4.820468 5.595329 28 C 4.865380 8.866225 10.773840 3.501932 7.877974 29 C 4.202124 7.787392 9.924715 3.501710 6.886930 30 C 5.056141 8.789505 10.841471 2.586251 7.931269 31 C 6.448598 9.943050 12.020632 1.159574 9.251088 32 H 3.318618 4.916824 5.905592 10.905132 2.132806 33 H 3.018523 2.715309 4.196018 9.465862 2.150648 34 H 3.978307 3.295412 3.911179 11.034960 2.194117 35 H 2.728100 5.317585 7.084681 9.208040 2.809797 36 H 4.013432 5.452042 6.765692 10.960104 2.750838 37 H 3.219106 6.383888 7.831062 10.050977 3.485424 38 H 3.790426 2.022742 4.123668 9.717783 1.926987 39 H 5.191813 3.546969 4.890717 11.395418 2.708296 40 H 7.568832 5.763591 5.187845 15.011324 4.704377 41 H 7.498617 5.172441 5.592280 13.846247 4.699438 42 H 6.387243 3.221637 2.148650 13.042089 3.915851 43 H 3.348734 7.281975 8.627159 7.722345 5.747014 44 H 7.239868 2.096559 2.144287 12.326648 4.891220 45 H 4.094968 8.303452 9.956637 5.620073 7.044596 46 H 2.439095 6.067900 8.220725 5.636900 4.840017 47 H 5.828572 9.780529 11.619286 3.483845 8.844206 48 H 4.828670 7.987602 10.190060 3.483535 7.230817 11 12 13 14 15 11 C 0.000000 12 C 2.538276 0.000000 13 C 2.516121 2.524393 0.000000 14 C 1.526016 3.890852 3.054009 0.000000 15 C 1.500162 2.876505 3.848267 2.482254 0.000000 16 C 3.166278 3.065148 1.390058 3.838594 4.484042 17 C 3.538531 3.649034 1.392207 3.573181 4.871472 18 C 3.660008 4.401072 5.861166 4.259254 2.213813 19 C 4.436981 4.368962 2.443194 4.849793 5.816367 20 C 4.712588 4.803900 2.431752 4.633064 6.126364 21 C 4.793265 2.523243 3.432191 5.994421 5.377005 22 C 3.901931 4.473833 6.137234 4.769723 2.429266 23 C 5.049947 5.066275 2.783863 5.155741 6.497179 24 C 4.919921 5.544822 6.994132 5.289981 3.574091 25 C 5.581894 3.464060 3.998271 6.491639 6.157174 26 C 6.148157 6.641980 8.275858 6.582208 4.716050 27 C 5.193923 5.856788 7.018454 5.293065 4.109247 28 C 7.334853 7.787562 9.377962 7.640693 5.960129 29 C 6.552312 7.127312 8.284427 6.557488 5.490955 30 C 7.512507 8.004022 9.386105 7.633866 6.288033 31 C 8.884214 9.333593 10.683973 8.931738 7.696453 32 H 1.090410 2.802034 2.632180 2.152568 2.108892 33 H 2.846996 1.088497 3.443979 4.169453 2.625631 34 H 2.715795 1.085477 2.893245 4.193736 3.015361 35 H 2.153254 4.161432 3.517025 1.086995 2.720450 36 H 2.163790 4.222168 2.678623 1.088683 3.432373 37 H 2.157602 4.687470 3.994299 1.088448 2.727163 38 H 3.217883 2.428081 2.676730 3.756311 3.736718 39 H 3.718469 3.897174 2.125198 3.561225 4.885829 40 H 5.153877 5.039867 3.415772 5.640478 6.466072 41 H 5.587764 5.716839 3.414000 5.323782 6.974830 42 H 4.944724 2.859080 3.758421 6.230466 5.516978 43 H 4.933375 5.329905 7.130595 5.814584 3.485183 44 H 6.436078 4.443705 4.779872 7.212158 7.011221 45 H 6.334662 6.773205 8.533446 6.910978 4.843342 46 H 4.540149 5.301786 6.187198 4.506272 3.702328 47 H 8.272178 8.666196 10.353237 8.623816 6.853527 48 H 7.012332 7.592201 8.541542 6.864668 6.119757 16 17 18 19 20 16 C 0.000000 17 C 2.366274 0.000000 18 C 6.619034 6.743656 0.000000 19 C 1.380350 2.780327 7.973318 0.000000 20 C 2.749455 1.388173 8.081403 2.420981 0.000000 21 C 3.410950 4.182108 6.837008 4.138415 4.803953 22 C 6.631847 7.218652 1.368580 7.985825 8.492444 23 C 2.357773 2.379777 8.595398 1.383271 1.382083 24 C 7.888218 7.715415 1.466497 9.231529 9.083700 25 C 4.525843 4.135298 7.347750 5.119612 4.765889 26 C 9.090139 9.062555 2.502853 10.451069 10.430071 27 C 8.092456 7.500859 2.474474 9.379748 8.865027 28 C 10.282506 10.052039 3.768516 11.633363 11.429456 29 C 9.408350 8.663609 3.750610 10.677094 10.014773 30 C 10.429853 9.878066 4.258802 11.740750 11.245821 31 C 11.772762 11.092745 5.685459 13.067608 12.448325 32 H 2.762512 3.831069 4.305352 3.980806 4.797321 33 H 4.117830 4.453438 3.631474 5.440120 5.703983 34 H 2.948165 4.200712 4.651660 4.234451 5.202655 35 H 4.557487 3.782319 4.045261 5.572658 4.940357 36 H 3.380820 2.936856 5.318460 4.155767 3.786755 37 H 4.559820 4.568877 4.300744 5.513341 5.517290 38 H 3.949194 2.842183 4.895813 4.994588 4.150749 39 H 3.343331 1.079621 6.517612 3.859906 2.142434 40 H 2.146503 3.859161 8.638092 1.078886 3.402940 41 H 3.828933 2.159408 8.837483 3.391526 1.079593 42 H 3.353575 4.695465 7.066284 4.017772 5.210555 43 H 7.544200 8.250284 2.210310 8.889867 9.512499 44 H 5.393351 4.648208 8.085637 5.858484 5.160364 45 H 9.206113 9.448418 2.733132 10.574062 10.794101 46 H 7.339174 6.553569 2.660361 8.577800 7.902017 47 H 11.206776 11.074431 4.640878 12.568393 12.452191 48 H 9.751126 8.751580 4.615184 10.961427 10.064457 21 22 23 24 25 21 C 0.000000 22 C 6.794586 0.000000 23 C 4.761424 8.801128 0.000000 24 C 7.897000 2.531792 9.738291 0.000000 25 C 2.087192 7.657333 5.202125 8.123199 0.000000 26 C 8.912046 3.017736 11.033346 1.399114 9.211173 27 C 8.142992 3.764975 9.692646 1.398731 8.033591 28 C 9.995623 4.397475 12.129860 2.417564 10.092358 29 C 9.314067 4.943838 10.918878 2.418326 9.025845 30 C 10.182074 5.202124 12.082434 2.792498 10.011556 31 C 11.437447 6.605329 13.347388 4.219174 11.125021 32 H 4.767327 4.221242 4.829637 5.677526 5.908299 33 H 3.238240 3.781102 6.088279 4.662741 3.880067 34 H 2.642304 4.406637 5.187401 5.938130 4.126742 35 H 6.316206 4.846666 5.701292 4.826435 6.494258 36 H 5.972405 5.788616 4.296456 6.344348 6.424827 37 H 6.863798 4.692708 5.909487 5.329460 7.510084 38 H 3.744393 5.590550 5.040063 5.600099 3.221369 39 H 4.667904 7.183009 3.362953 7.319142 4.212915 40 H 4.590195 8.503084 2.156423 9.959866 5.817814 41 H 5.634970 9.354037 2.137044 9.740905 5.273586 42 H 1.077114 6.822614 4.896022 8.239070 3.143602 43 H 7.510558 1.076283 9.768496 2.937854 8.441196 44 H 3.128074 8.504512 5.727131 8.733185 1.077064 45 H 8.999895 2.719123 11.276566 2.156636 9.517205 46 H 7.567331 4.027407 8.792795 2.139492 7.356065 47 H 10.826197 5.055285 13.115513 3.397026 10.980631 48 H 9.688368 5.882222 11.070255 3.398094 9.187923 26 27 28 29 30 26 C 0.000000 27 C 2.409095 0.000000 28 C 1.381126 2.782172 0.000000 29 C 2.782992 1.382010 2.421670 0.000000 30 C 2.404924 2.404244 1.399017 1.397783 0.000000 31 C 3.708784 3.708928 2.447011 2.446681 1.426677 32 H 6.798923 6.118388 8.060085 7.492801 8.367518 33 H 5.702958 5.017619 6.812997 6.248804 7.052815 34 H 6.926365 6.457391 8.164206 7.769396 8.540774 35 H 6.178782 4.575769 7.104298 5.757532 6.927791 36 H 7.654326 6.268989 8.695248 7.498574 8.630898 37 H 6.517429 5.458519 7.590761 6.699214 7.673540 38 H 6.893367 5.306208 7.759666 6.384637 7.541405 39 H 8.694883 6.927023 9.576573 7.997757 9.270385 40 H 11.122666 10.213505 12.353338 11.538143 12.548135 41 H 11.112811 9.389172 12.037409 10.459202 11.743949 42 H 9.189170 8.638994 10.351596 9.865134 10.663648 43 H 2.908083 4.307777 4.241074 5.305480 5.281290 44 H 9.823956 8.504179 10.603828 9.388806 10.407395 45 H 1.080621 3.394007 2.125332 3.863551 3.378813 46 H 3.383140 1.079584 3.861669 2.140834 3.386958 47 H 2.140117 3.862378 1.080218 3.399824 2.152151 48 H 3.863337 2.141622 3.399978 1.080356 2.150882 31 32 33 34 35 31 C 0.000000 32 H 9.764246 0.000000 33 H 8.371128 3.318626 0.000000 34 H 9.910803 2.561180 1.772613 0.000000 35 H 8.163239 3.051395 4.246437 4.686719 0.000000 36 H 9.900104 2.502384 4.719997 4.512772 1.770725 37 H 8.970852 2.478118 4.894917 4.821612 1.768287 38 H 8.714340 4.021780 2.545182 3.482324 3.454637 39 H 10.416937 4.278813 4.487999 4.651797 3.448867 40 H 13.901428 4.516182 6.118423 4.701594 6.455628 41 H 12.881968 5.766362 6.551579 6.204081 5.486739 42 H 11.964982 4.685950 3.630209 2.540512 6.708263 43 H 6.614180 5.154575 4.596357 5.166513 5.904798 44 H 11.433636 6.842564 4.767268 5.174722 7.103010 45 H 4.570258 6.834461 5.858443 6.893821 6.665225 46 H 4.584524 5.546375 4.580593 6.000842 3.685629 47 H 2.667771 8.937531 7.673750 8.976803 8.131885 48 H 2.667351 8.015418 6.768741 8.332187 5.953012 36 37 38 39 40 36 H 0.000000 37 H 1.767678 0.000000 38 H 3.935559 4.792842 0.000000 39 H 3.062279 4.609425 2.380731 0.000000 40 H 4.977123 6.181370 5.966350 4.938713 0.000000 41 H 4.436849 6.201847 4.705441 2.493247 4.286163 42 H 6.206878 6.988938 4.556942 5.337519 4.234206 43 H 6.830283 5.665708 6.565646 8.234462 9.341331 44 H 7.102166 8.264602 3.738221 4.568629 6.585422 45 H 7.989939 6.770240 7.381678 9.192342 11.158621 46 H 5.410887 4.802428 4.451694 5.925629 9.461392 47 H 9.690562 8.521909 8.767122 10.624948 13.251741 48 H 7.718410 7.075177 6.510558 7.982203 11.878155 41 42 43 44 45 41 H 0.000000 42 H 6.127802 0.000000 43 H 10.392916 7.469108 0.000000 44 H 5.467767 4.156336 9.292060 0.000000 45 H 11.550226 9.157773 2.244029 10.207078 0.000000 46 H 8.379038 8.122473 4.776646 7.799298 4.282110 47 H 13.082077 11.137353 4.688561 11.499672 2.448233 48 H 10.402874 10.324405 6.323718 9.442941 4.943874 46 47 48 46 H 0.000000 47 H 4.941885 0.000000 48 H 2.473586 4.291381 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900903 0.0620265 0.0603177 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3733615904 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3335457061 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125083.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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 238. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3632 238. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2905. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2228 2067. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55927188 A.U. after 3 cycles NFock= 3 Conv=0.47D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000575 -0.000003196 -0.000001954 2 9 0.000000397 -0.000003330 -0.000000825 3 9 0.000000091 0.000000021 -0.000000540 4 8 -0.000000243 0.000001393 0.000000640 5 7 -0.000000583 -0.000001800 0.000003121 6 7 0.000000198 0.000000122 -0.000001300 7 7 -0.000000856 -0.000000189 0.000003909 8 7 -0.000000917 -0.000002217 0.000005052 9 7 -0.000000448 0.000004767 0.000000399 10 6 0.000000013 -0.000000285 0.000000047 11 6 0.000000479 -0.000000671 -0.000001814 12 6 -0.000000125 -0.000001857 0.000001333 13 6 0.000000058 -0.000000199 -0.000000124 14 6 0.000000597 0.000001063 -0.000003059 15 6 0.000000575 -0.000001044 -0.000001860 16 6 0.000000293 -0.000001698 -0.000000547 17 6 -0.000000134 0.000001407 0.000000139 18 6 0.000000290 -0.000000609 -0.000001527 19 6 0.000000203 -0.000001700 -0.000000707 20 6 -0.000000071 0.000001522 0.000000009 21 6 -0.000000561 -0.000002851 0.000003582 22 6 0.000000539 -0.000002554 -0.000001627 23 6 0.000000098 -0.000000051 -0.000000366 24 6 0.000000144 0.000000503 -0.000001039 25 6 -0.000001122 -0.000000419 0.000005168 26 6 0.000000215 -0.000000227 -0.000001025 27 6 -0.000000028 0.000002328 -0.000000516 28 6 0.000000121 0.000000874 -0.000000657 29 6 -0.000000254 0.000003448 -0.000000252 30 6 -0.000000212 0.000002686 -0.000000224 31 6 -0.000000103 0.000003962 -0.000000006 32 1 0.000000630 -0.000001804 -0.000002377 33 1 -0.000000250 -0.000001629 0.000001639 34 1 0.000000047 -0.000003142 0.000000787 35 1 0.000000405 0.000002190 -0.000002588 36 1 0.000000593 0.000001331 -0.000003190 37 1 0.000000904 0.000000719 -0.000004426 38 1 -0.000000496 0.000001419 0.000001892 39 1 -0.000000277 0.000002605 0.000000471 40 1 0.000000417 -0.000002904 -0.000001007 41 1 -0.000000237 0.000002769 0.000000243 42 1 -0.000000369 -0.000004196 0.000003049 43 1 0.000000618 -0.000003430 -0.000001640 44 1 -0.000001367 0.000000433 0.000006216 45 1 0.000000404 -0.000001644 -0.000001327 46 1 -0.000000065 0.000002882 -0.000000538 47 1 0.000000146 0.000000324 -0.000000721 48 1 -0.000000333 0.000004880 0.000000085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006216 RMS 0.000001821 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 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= 3.41D-11 DEPred=-1.24D-12 R=-2.75D+01 Trust test=-2.75D+01 RLast= 4.04D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00126 0.00306 0.00344 0.00387 0.00638 Eigenvalues --- 0.00868 0.00988 0.01310 0.01502 0.01607 Eigenvalues --- 0.01813 0.01876 0.01977 0.02123 0.02134 Eigenvalues --- 0.02181 0.02187 0.02202 0.02233 0.02238 Eigenvalues --- 0.02245 0.02252 0.02256 0.02287 0.02299 Eigenvalues --- 0.02308 0.02317 0.02321 0.02335 0.02515 Eigenvalues --- 0.02547 0.02669 0.03242 0.03330 0.04063 Eigenvalues --- 0.04783 0.04960 0.05239 0.05476 0.05671 Eigenvalues --- 0.05744 0.05760 0.06049 0.06625 0.06822 Eigenvalues --- 0.07599 0.08355 0.08612 0.09401 0.12496 Eigenvalues --- 0.14582 0.15323 0.15499 0.15991 0.15997 Eigenvalues --- 0.16000 0.16004 0.16007 0.16016 0.16023 Eigenvalues --- 0.16027 0.16081 0.16112 0.16591 0.17423 Eigenvalues --- 0.18146 0.20153 0.20689 0.21856 0.22190 Eigenvalues --- 0.22417 0.22814 0.23138 0.23990 0.24125 Eigenvalues --- 0.24287 0.24739 0.24809 0.24974 0.25059 Eigenvalues --- 0.25245 0.25898 0.26757 0.27123 0.28000 Eigenvalues --- 0.28690 0.29508 0.30093 0.30839 0.32394 Eigenvalues --- 0.33315 0.33824 0.34246 0.34812 0.34972 Eigenvalues --- 0.35037 0.35059 0.35367 0.35551 0.35886 Eigenvalues --- 0.35940 0.35949 0.36000 0.36028 0.36068 Eigenvalues --- 0.36153 0.36387 0.36525 0.36555 0.37070 Eigenvalues --- 0.37583 0.41806 0.42511 0.42752 0.43109 Eigenvalues --- 0.43554 0.44859 0.45487 0.46501 0.47046 Eigenvalues --- 0.47292 0.47533 0.48047 0.48336 0.48462 Eigenvalues --- 0.48700 0.49898 0.50500 0.51439 0.52873 Eigenvalues --- 0.53526 0.53930 0.56300 0.57038 0.62000 Eigenvalues --- 0.65259 0.66775 1.28772 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-2.72415112D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.26159946D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005442 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29424 0.00000 0.00000 0.00000 0.00000 3.29424 R2 3.23197 0.00000 0.00000 0.00000 0.00000 3.23197 R3 2.55482 -0.00000 0.00000 0.00000 0.00000 2.55482 R4 2.53272 0.00000 0.00000 0.00000 0.00000 2.53272 R5 2.65782 -0.00000 0.00000 0.00000 0.00000 2.65782 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55153 0.00000 0.00000 0.00000 0.00000 2.55153 R8 2.73095 0.00000 0.00000 0.00000 0.00000 2.73095 R9 2.53005 -0.00000 0.00000 -0.00000 -0.00000 2.53005 R10 2.44772 -0.00000 0.00000 -0.00000 -0.00000 2.44772 R11 2.59991 -0.00000 0.00000 -0.00000 -0.00000 2.59991 R12 2.49500 0.00000 0.00000 -0.00000 -0.00000 2.49500 R13 2.49655 0.00000 0.00000 0.00000 0.00000 2.49655 R14 2.55513 -0.00000 0.00000 0.00000 0.00000 2.55514 R15 2.19128 -0.00000 0.00000 -0.00000 -0.00000 2.19128 R16 2.93565 -0.00000 0.00000 -0.00000 -0.00000 2.93565 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88452 -0.00000 0.00000 -0.00000 -0.00000 2.88452 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83490 -0.00000 0.00000 -0.00000 -0.00000 2.83490 R21 2.06058 0.00000 0.00000 0.00000 0.00000 2.06058 R22 2.05696 -0.00000 0.00000 -0.00000 -0.00000 2.05696 R23 2.05125 -0.00000 0.00000 0.00000 0.00000 2.05125 R24 2.62683 -0.00000 0.00000 -0.00000 -0.00000 2.62683 R25 2.63089 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 -0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05731 0.00000 0.00000 0.00000 0.00000 2.05731 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62327 -0.00000 0.00000 -0.00000 -0.00000 2.62327 R31 2.04019 -0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58624 0.00000 0.00000 0.00000 0.00000 2.58624 R33 2.77128 -0.00000 0.00000 -0.00000 -0.00000 2.77128 R34 2.61400 -0.00000 0.00000 -0.00000 -0.00000 2.61400 R35 2.03880 0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64394 0.00000 0.00000 -0.00000 -0.00000 2.64394 R41 2.64322 -0.00000 0.00000 -0.00000 -0.00000 2.64322 R42 2.03536 -0.00000 0.00000 0.00000 0.00000 2.03536 R43 2.60995 0.00000 0.00000 0.00000 0.00000 2.60995 R44 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R45 2.61162 -0.00000 0.00000 -0.00000 -0.00000 2.61162 R46 2.04012 -0.00000 0.00000 0.00000 0.00000 2.04012 R47 2.64376 0.00000 0.00000 -0.00000 -0.00000 2.64376 R48 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64143 0.00000 0.00000 0.00000 0.00000 2.64143 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69603 0.00000 0.00000 0.00000 0.00000 2.69603 A1 1.56030 -0.00000 0.00000 -0.00000 -0.00000 1.56030 A2 1.86446 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00001 0.00001 0.00729 D103 0.00226 -0.00000 0.00000 0.00000 0.00000 0.00227 D104 -3.13401 0.00000 0.00000 0.00001 0.00001 -3.13400 D105 3.14047 -0.00000 0.00000 -0.00000 -0.00000 3.14046 D106 0.00048 0.00000 0.00000 -0.00000 -0.00000 0.00048 D107 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D108 -3.14141 0.00000 0.00000 -0.00000 -0.00000 -3.14141 D109 -0.00169 0.00000 0.00000 -0.00000 -0.00000 -0.00169 D110 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D111 3.13466 -0.00000 0.00000 -0.00001 -0.00001 3.13466 D112 -0.00406 -0.00000 0.00000 -0.00000 -0.00000 -0.00406 D113 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 D114 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14099 D115 3.13998 -0.00000 0.00000 0.00000 0.00000 3.13998 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13898 -0.00000 0.00000 -0.00000 -0.00000 3.13897 D120 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D121 0.00059 -0.00000 0.00000 0.00000 0.00000 0.00059 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D124 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000358 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-2.345817D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746896 -1.564122 2.599611 2 9 0 -3.557593 -0.955804 1.729737 3 9 0 -6.923190 -0.957240 -1.512989 4 8 0 -0.782836 0.323477 -1.210049 5 7 0 -2.190904 1.985918 0.815879 6 7 0 1.565309 -1.041172 0.233486 7 7 0 -1.983113 2.729346 -0.291916 8 7 0 -3.806831 3.454479 0.811430 9 7 0 8.667529 0.760221 -1.745551 10 6 0 -1.504054 -0.181388 -0.113200 11 6 0 -0.862954 -1.542767 0.272730 12 6 0 -1.381220 0.814035 1.059960 13 6 0 -2.968622 -0.393991 -0.487098 14 6 0 -0.774574 -2.470502 -0.935666 15 6 0 0.493556 -1.360720 0.886918 16 6 0 -3.929622 -0.773397 0.442843 17 6 0 -3.407209 -0.212907 -1.795949 18 6 0 2.658499 -0.932429 1.061725 19 6 0 -5.260531 -0.969395 0.133596 20 6 0 -4.733920 -0.399055 -2.159555 21 6 0 -3.286719 2.421442 1.449923 22 6 0 2.399193 -1.179552 2.382597 23 6 0 -5.637084 -0.774512 -1.183092 24 6 0 3.955956 -0.572924 0.480370 25 6 0 -2.977223 3.597039 -0.246707 26 6 0 5.120949 -0.527836 1.253855 27 6 0 4.037524 -0.266502 -0.881944 28 6 0 6.333100 -0.184632 0.687805 29 6 0 5.244968 0.077321 -1.459714 30 6 0 6.401461 0.120427 -0.675835 31 6 0 7.651547 0.473555 -1.265743 32 1 0 -1.516167 -1.984537 1.025820 33 1 0 -0.338950 1.115958 1.145652 34 1 0 -1.705550 0.376919 1.999108 35 1 0 -0.101743 -2.047480 -1.677226 36 1 0 -1.756315 -2.606981 -1.385987 37 1 0 -0.393779 -3.444137 -0.632761 38 1 0 -1.027179 1.259507 -1.300503 39 1 0 -2.679507 0.075277 -2.539577 40 1 0 -5.971724 -1.259387 0.891293 41 1 0 -5.066849 -0.257704 -3.176757 42 1 0 -3.654093 1.967722 2.355102 43 1 0 3.073917 -1.158346 3.220858 44 1 0 -3.099280 4.356412 -1.000711 45 1 0 5.085789 -0.767044 2.307081 46 1 0 3.137980 -0.301422 -1.477850 47 1 0 7.227714 -0.153459 1.292424 48 1 0 5.299045 0.313105 -2.512639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433437 0.000000 3 F 8.724220 4.673598 0.000000 4 O 4.518476 4.240068 6.279805 0.000000 5 N 4.941170 3.369971 6.039895 2.975021 0.000000 6 N 2.557699 5.337620 8.666709 3.075687 4.859177 7 N 5.852158 4.488474 6.283812 2.841099 1.350211 8 N 7.008593 4.511762 5.880296 4.799385 2.183554 9 N 9.328420 12.824819 15.686755 9.475596 11.223583 10 C 3.786565 2.865861 5.650521 1.406457 2.456047 11 C 2.829567 3.119051 6.344927 2.384936 3.809210 12 C 3.543309 2.884013 6.361676 2.398260 1.445155 13 C 4.970116 2.361542 4.124113 2.411447 2.822510 14 C 3.954059 4.140517 6.358360 2.807432 4.993354 15 C 1.743236 4.157657 7.805797 2.977074 4.290846 16 C 5.210251 1.351953 3.580576 3.719871 3.282699 17 C 6.197041 3.606241 3.605027 2.741955 3.624344 18 C 2.533447 6.251927 9.921619 4.310573 5.665147 19 C 6.521052 2.334063 2.340048 4.850428 4.315321 20 C 7.351625 4.101257 2.350004 4.127309 4.583474 21 C 5.785893 3.399626 5.780853 4.212641 1.338844 22 C 1.710285 5.996632 10.106030 5.029067 5.791701 23 C 7.462408 3.583536 1.340257 4.976950 4.846856 24 C 3.971362 7.626332 11.066933 5.110500 6.666643 25 C 6.971957 4.997153 6.157562 4.057040 2.084010 26 C 4.692259 8.702110 12.365319 6.453700 7.744287 27 C 4.963192 8.061130 11.000572 4.867402 6.837347 28 C 6.063305 9.975276 13.459927 7.382180 8.796950 29 C 6.277348 9.419396 12.212175 6.037992 8.007076 30 C 6.748359 10.301835 13.394346 7.206992 8.918184 31 C 8.171126 11.690201 14.646886 8.435903 10.173212 32 H 2.788372 2.391906 6.061089 3.296030 4.032848 33 H 3.236648 3.872081 7.397211 2.524755 2.072514 34 H 3.184767 2.297559 6.429508 3.339603 2.055353 35 H 4.386930 4.974138 6.909973 2.510693 5.181550 36 H 4.820645 3.959638 5.425345 3.092927 5.111927 37 H 3.909453 4.667218 7.042206 3.831388 5.900314 38 H 5.131386 4.526915 6.302544 0.971617 2.522102 39 H 6.390549 4.478974 4.486515 2.329507 3.892090 40 H 6.939097 2.573554 2.603297 5.817701 4.983201 41 H 8.298963 5.180626 2.589107 4.749576 5.407961 42 H 5.648222 2.991220 5.848464 4.863945 2.123784 43 H 2.442464 6.800103 11.063088 6.058324 6.587008 44 H 7.925157 5.990411 6.566552 4.655566 3.121600 45 H 4.421188 8.664699 12.603360 6.928218 7.921663 46 H 4.892584 7.453021 10.082583 3.979324 6.236194 47 H 6.760156 10.823948 14.448685 8.405876 9.670284 48 H 7.097967 9.901915 12.328670 6.219818 8.365206 6 7 8 9 10 6 N 0.000000 7 N 5.204244 0.000000 8 N 7.028854 2.251474 0.000000 9 N 7.589672 10.928252 13.015638 0.000000 10 C 3.206308 2.955302 4.401960 10.344675 0.000000 11 C 2.479838 4.452475 5.824866 10.010360 1.553481 12 C 3.578671 2.420384 3.594064 10.433175 1.543457 13 C 4.636229 3.280939 4.147227 11.760778 1.526420 14 C 2.980764 5.377119 6.881303 10.012332 2.539416 15 C 1.295276 4.924650 6.456405 8.845457 2.526164 16 C 5.505434 4.074061 4.245688 12.877471 2.557936 17 C 5.434204 3.598196 4.517504 12.113992 2.540597 18 C 1.375815 6.065105 7.817166 6.845020 4.389915 19 C 6.826949 4.960162 4.705673 14.160283 3.846164 20 C 6.768992 4.565294 4.953380 13.457866 3.829750 21 C 6.083716 2.197315 1.321118 12.484981 3.520792 22 C 2.309370 6.452683 7.903008 7.752184 4.739269 23 C 7.345221 5.140303 5.021186 14.397698 4.310267 24 C 2.448550 6.839149 8.751596 5.378747 5.506118 25 C 6.509854 1.320299 1.352119 12.078672 4.057655 26 C 3.734601 7.966577 9.785695 4.820140 6.773444 27 C 2.820664 6.750653 8.845740 4.820469 5.595293 28 C 4.865377 8.866258 10.773885 3.501932 7.877982 29 C 4.202123 7.787307 9.924633 3.501711 6.886896 30 C 5.056139 8.789479 10.841452 2.586251 7.931256 31 C 6.448595 9.943018 12.020606 1.159574 9.251073 32 H 3.318618 4.916825 5.905590 10.905130 2.132806 33 H 3.018520 2.715307 4.196019 9.465848 2.150647 34 H 3.978306 3.295412 3.911180 11.034951 2.194118 35 H 2.728102 5.317585 7.084676 9.208039 2.809795 36 H 4.013432 5.452047 6.765689 10.960103 2.750840 37 H 3.219106 6.383890 7.831060 10.050981 3.485424 38 H 3.790415 2.022742 4.123666 9.717753 1.926987 39 H 5.191801 3.546975 4.890717 11.395387 2.708296 40 H 7.568831 5.763592 5.187839 15.011312 4.704377 41 H 7.498607 5.172447 5.592279 13.846215 4.699437 42 H 6.387242 3.221637 2.148650 13.042077 3.915847 43 H 3.348734 7.281984 8.627177 7.722345 5.747018 44 H 7.239859 2.096559 2.144286 12.326604 4.891222 45 H 4.094963 8.303548 9.956752 5.620073 7.044628 46 H 2.439097 6.067750 8.220583 5.636902 4.839954 47 H 5.828568 9.780595 11.619369 3.483844 8.844226 48 H 4.828670 7.987469 10.189928 3.483535 7.230767 11 12 13 14 15 11 C 0.000000 12 C 2.538276 0.000000 13 C 2.516120 2.524393 0.000000 14 C 1.526016 3.890852 3.054007 0.000000 15 C 1.500162 2.876506 3.848267 2.482253 0.000000 16 C 3.166279 3.065147 1.390058 3.838591 4.484044 17 C 3.538530 3.649035 1.392207 3.573177 4.871470 18 C 3.660007 4.401076 5.861165 4.259252 2.213813 19 C 4.436981 4.368962 2.443194 4.849789 5.816369 20 C 4.712586 4.803901 2.431752 4.633058 6.126361 21 C 4.793263 2.523243 3.432187 5.994417 5.377007 22 C 3.901931 4.473844 6.137238 4.769719 2.429266 23 C 5.049946 5.066275 2.783863 5.155736 6.497179 24 C 4.919919 5.544820 6.994125 5.289978 3.574090 25 C 5.581895 3.464060 3.998273 6.491639 6.157174 26 C 6.148153 6.642019 8.275868 6.582184 4.716048 27 C 5.193920 5.856734 7.018421 5.293089 4.109245 28 C 7.334849 7.787590 9.377966 7.640673 5.960126 29 C 6.552309 7.127262 8.284393 6.557508 5.490952 30 C 7.512503 8.004011 9.386090 7.633865 6.288031 31 C 8.884210 9.333579 10.683956 8.931738 7.696451 32 H 1.090410 2.802032 2.632183 2.152568 2.108892 33 H 2.846996 1.088497 3.443979 4.169454 2.625632 34 H 2.715795 1.085477 2.893247 4.193736 3.015364 35 H 2.153254 4.161432 3.517019 1.086995 2.720451 36 H 2.163791 4.222168 2.678621 1.088683 3.432373 37 H 2.157602 4.687470 3.994298 1.088449 2.727162 38 H 3.217883 2.428081 2.676730 3.756313 3.736715 39 H 3.718467 3.897175 2.125198 3.561220 4.885824 40 H 5.153878 5.039867 3.415772 5.640474 6.466075 41 H 5.587762 5.716840 3.414000 5.323776 6.974826 42 H 4.944721 2.859080 3.758412 6.230459 5.516981 43 H 4.933376 5.329918 7.130600 5.814579 3.485183 44 H 6.436079 4.443706 4.779874 7.212159 7.011220 45 H 6.334656 6.773280 8.533472 6.910936 4.843338 46 H 4.540147 5.301687 6.187143 4.506323 3.702326 47 H 8.272173 8.666246 10.353251 8.623786 6.853525 48 H 7.012330 7.592123 8.541494 6.864704 6.119755 16 17 18 19 20 16 C 0.000000 17 C 2.366274 0.000000 18 C 6.619036 6.743650 0.000000 19 C 1.380351 2.780328 7.973319 0.000000 20 C 2.749455 1.388173 8.081398 2.420981 0.000000 21 C 3.410943 4.182105 6.837014 4.138409 4.803949 22 C 6.631856 7.218653 1.368581 7.985834 8.492445 23 C 2.357773 2.379777 8.595396 1.383271 1.382083 24 C 7.888215 7.715403 1.466496 9.231526 9.083688 25 C 4.525842 4.135302 7.347750 5.119613 4.765893 26 C 9.090153 9.062558 2.502853 10.451081 10.430072 27 C 8.092430 7.500822 2.474473 9.379723 8.864993 28 C 10.282515 10.052037 3.768516 11.633369 11.429452 29 C 9.408323 8.663570 3.750609 10.677067 10.014735 30 C 10.429843 9.878045 4.258801 11.740739 11.245799 31 C 11.772750 11.092720 5.685458 13.067594 12.448299 32 H 2.762515 3.831070 4.305352 3.980809 4.797323 33 H 4.117830 4.453438 3.631478 5.440120 5.703982 34 H 2.948167 4.200714 4.651666 4.234453 5.202657 35 H 4.557481 3.782308 4.045259 5.572650 4.940345 36 H 3.380816 2.936854 5.318458 4.155761 3.786750 37 H 4.559821 4.568875 4.300739 5.513341 5.517287 38 H 3.949193 2.842184 4.895807 4.994588 4.150750 39 H 3.343331 1.079621 6.517602 3.859906 2.142434 40 H 2.146503 3.859162 8.638095 1.078886 3.402940 41 H 3.828933 2.159408 8.837476 3.391526 1.079593 42 H 3.353563 4.695457 7.066294 4.017759 5.210546 43 H 7.544211 8.250286 2.210310 8.889878 9.512503 44 H 5.393352 4.648214 8.085635 5.858487 5.160371 45 H 9.206143 9.448436 2.733131 10.574087 10.794116 46 H 7.339129 6.553512 2.660359 8.577758 7.901966 47 H 11.206795 11.074437 4.640877 12.568409 12.452195 48 H 9.751085 8.751525 4.615183 10.961387 10.064404 21 22 23 24 25 21 C 0.000000 22 C 6.794604 0.000000 23 C 4.761419 8.801134 0.000000 24 C 7.897000 2.531792 9.738283 0.000000 25 C 2.087192 7.657344 5.202128 8.123190 0.000000 26 C 8.912103 3.017739 11.033352 1.399114 9.211226 27 C 8.142922 3.764972 9.692616 1.398731 8.033502 28 C 9.995667 4.397477 12.129861 2.417563 10.092396 29 C 9.313999 4.943836 10.918846 2.418325 9.025754 30 C 10.182060 5.202124 12.082416 2.792497 10.011528 31 C 11.437429 6.605329 13.347368 4.219174 11.124988 32 H 4.767324 4.221242 4.829639 5.677525 5.908300 33 H 3.238242 3.781115 6.088279 4.662740 3.880066 34 H 2.642305 4.406652 5.187404 5.938132 4.126743 35 H 6.316201 4.846663 5.701282 4.826433 6.494256 36 H 5.972400 5.788612 4.296450 6.344345 6.424830 37 H 6.863796 4.692698 5.909485 5.329457 7.510085 38 H 3.744390 5.590552 5.040064 5.600085 3.221368 39 H 4.667902 7.183006 3.362953 7.319126 4.212920 40 H 4.590188 8.503094 2.156423 9.959865 5.817813 41 H 5.634967 9.354037 2.137044 9.740891 5.273592 42 H 1.077114 6.822636 4.896011 8.239074 3.143603 43 H 7.510579 1.076283 9.768504 2.937854 8.441209 44 H 3.128074 8.504521 5.727136 8.733173 1.077064 45 H 9.000003 2.719129 11.276585 2.156635 9.517312 46 H 7.567205 4.027402 8.792750 2.139491 7.355910 47 H 10.826275 5.055290 13.115522 3.397025 10.980706 48 H 9.688257 5.882219 11.070209 3.398094 9.187779 26 27 28 29 30 26 C 0.000000 27 C 2.409095 0.000000 28 C 1.381126 2.782172 0.000000 29 C 2.782993 1.382010 2.421670 0.000000 30 C 2.404923 2.404244 1.399017 1.397783 0.000000 31 C 3.708784 3.708928 2.447011 2.446682 1.426677 32 H 6.798918 6.118390 8.060081 7.492802 8.367516 33 H 5.703006 5.017556 6.813033 6.248747 7.052804 34 H 6.926404 6.457348 8.164235 7.769357 8.540768 35 H 6.178759 4.575794 7.104279 5.757553 6.927789 36 H 7.654304 6.269009 8.695230 7.498592 8.630896 37 H 6.517388 5.458562 7.590728 6.699252 7.673542 38 H 6.893390 5.306139 7.759679 6.384571 7.541380 39 H 8.694882 6.926981 9.576566 7.997713 9.270358 40 H 11.122680 10.213483 12.353347 11.538119 12.548126 41 H 11.112809 9.389135 12.037401 10.459161 11.743923 42 H 9.189228 8.638935 10.351643 9.865076 10.663641 43 H 2.908090 4.307773 4.241079 5.305477 5.281290 44 H 9.824007 8.504082 10.603865 9.388705 10.407363 45 H 1.080621 3.394007 2.125334 3.863552 3.378814 46 H 3.383140 1.079585 3.861669 2.140835 3.386959 47 H 2.140117 3.862378 1.080218 3.399824 2.152151 48 H 3.863337 2.141622 3.399978 1.080356 2.150882 31 32 33 34 35 31 C 0.000000 32 H 9.764244 0.000000 33 H 8.371114 3.318625 0.000000 34 H 9.910795 2.561178 1.772614 0.000000 35 H 8.163238 3.051395 4.246439 4.686719 0.000000 36 H 9.900103 2.502384 4.719999 4.512771 1.770725 37 H 8.970855 2.478120 4.894918 4.821612 1.768287 38 H 8.714311 4.021780 2.545179 3.482324 3.454637 39 H 10.416907 4.278814 4.487998 4.651799 3.448856 40 H 13.901418 4.516185 6.118423 4.701595 6.455621 41 H 12.881938 5.766364 6.551579 6.204084 5.486726 42 H 11.964971 4.685944 3.630212 2.540513 6.708256 43 H 6.614181 5.154576 4.596369 5.166529 5.904795 44 H 11.433596 6.842566 4.767267 5.174723 7.103009 45 H 4.570259 6.834453 5.858533 6.893894 6.665186 46 H 4.584525 5.546379 4.580477 6.000763 3.685686 47 H 2.667771 8.937526 7.673811 8.976853 8.131856 48 H 2.667351 8.015421 6.768652 8.332123 5.953049 36 37 38 39 40 36 H 0.000000 37 H 1.767678 0.000000 38 H 3.935566 4.792843 0.000000 39 H 3.062280 4.609422 2.380733 0.000000 40 H 4.977116 6.181370 5.966349 4.938713 0.000000 41 H 4.436845 6.201843 4.705443 2.493247 4.286163 42 H 6.206869 6.988933 4.556939 5.337513 4.234193 43 H 6.830279 5.665698 6.565647 8.234460 9.341344 44 H 7.102171 8.264604 3.738221 4.568636 6.585424 45 H 7.989901 6.770167 7.381731 9.192356 11.158649 46 H 5.410930 4.802515 4.451573 5.925565 9.461355 47 H 9.690533 8.521857 8.767155 10.624950 13.251760 48 H 7.718442 7.075242 6.510458 7.982141 11.878119 41 42 43 44 45 41 H 0.000000 42 H 6.127795 0.000000 43 H 10.392917 7.469134 0.000000 44 H 5.467775 4.156336 9.292070 0.000000 45 H 11.550237 9.157881 2.244044 10.207186 0.000000 46 H 8.378987 8.122363 4.776639 7.799134 4.282110 47 H 13.082076 11.137433 4.688569 11.499748 2.448235 48 H 10.402819 10.324308 6.323713 9.442782 4.943875 46 47 48 46 H 0.000000 47 H 4.941886 0.000000 48 H 2.473587 4.291381 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900894 0.0620267 0.0603177 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3740155757 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3341996811 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125083.chk" B after Tr= -0.000000 0.000003 -0.000001 Rot= 1.000000 0.000002 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 748. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2427 927. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 748. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 1457 486. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55927188 A.U. after 5 cycles NFock= 5 Conv=0.15D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000683 -0.000003584 -0.000002208 2 9 0.000000399 -0.000003312 -0.000000857 3 9 0.000000180 0.000000031 -0.000000474 4 8 -0.000000158 0.000001344 0.000000626 5 7 -0.000000512 -0.000001596 0.000002849 6 7 0.000000380 0.000000003 -0.000001293 7 7 -0.000000614 -0.000000124 0.000003907 8 7 -0.000000888 -0.000002189 0.000005106 9 7 -0.000000400 0.000004908 0.000000342 10 6 0.000000066 -0.000000338 -0.000000080 11 6 0.000000340 -0.000000412 -0.000001787 12 6 -0.000000240 -0.000001686 0.000001324 13 6 -0.000000044 -0.000000211 -0.000000228 14 6 0.000000607 0.000000912 -0.000003161 15 6 0.000000336 -0.000000855 -0.000001615 16 6 0.000000115 -0.000001814 -0.000000448 17 6 -0.000000102 0.000001402 0.000000184 18 6 0.000000254 -0.000000815 -0.000001330 19 6 0.000000433 -0.000001671 -0.000000592 20 6 -0.000000174 0.000001487 0.000000061 21 6 -0.000000646 -0.000002877 0.000003726 22 6 0.000000590 -0.000002217 -0.000001564 23 6 -0.000000008 -0.000000023 -0.000000604 24 6 0.000000293 0.000000437 -0.000000905 25 6 -0.000001212 -0.000000730 0.000005298 26 6 0.000000320 -0.000000183 -0.000001048 27 6 -0.000000008 0.000002362 -0.000000799 28 6 0.000000046 0.000000889 -0.000000624 29 6 -0.000000159 0.000003433 -0.000000151 30 6 -0.000000109 0.000002827 -0.000000403 31 6 -0.000000375 0.000003651 0.000000176 32 1 0.000000639 -0.000001817 -0.000002407 33 1 -0.000000265 -0.000001619 0.000001680 34 1 0.000000015 -0.000003171 0.000000738 35 1 0.000000414 0.000002212 -0.000002571 36 1 0.000000595 0.000001341 -0.000003175 37 1 0.000000893 0.000000734 -0.000004414 38 1 -0.000000541 0.000001437 0.000001915 39 1 -0.000000281 0.000002602 0.000000496 40 1 0.000000382 -0.000002907 -0.000001021 41 1 -0.000000246 0.000002777 0.000000231 42 1 -0.000000401 -0.000004155 0.000003134 43 1 0.000000597 -0.000003349 -0.000001702 44 1 -0.000001325 0.000000408 0.000006200 45 1 0.000000397 -0.000001611 -0.000001339 46 1 -0.000000045 0.000002851 -0.000000525 47 1 0.000000117 0.000000360 -0.000000722 48 1 -0.000000340 0.000004856 0.000000052 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006200 RMS 0.000001822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000228 RMS 0.000000056 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= -2.23D-11 DEPred=-2.35D-11 R= 9.50D-01 Trust test= 9.50D-01 RLast= 1.77D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00126 0.00306 0.00344 0.00387 0.00638 Eigenvalues --- 0.00868 0.00988 0.01310 0.01502 0.01607 Eigenvalues --- 0.01813 0.01876 0.01977 0.02123 0.02134 Eigenvalues --- 0.02181 0.02187 0.02202 0.02233 0.02238 Eigenvalues --- 0.02245 0.02252 0.02256 0.02287 0.02299 Eigenvalues --- 0.02308 0.02317 0.02321 0.02335 0.02515 Eigenvalues --- 0.02547 0.02669 0.03242 0.03330 0.04063 Eigenvalues --- 0.04783 0.04960 0.05239 0.05476 0.05671 Eigenvalues --- 0.05744 0.05760 0.06049 0.06625 0.06822 Eigenvalues --- 0.07599 0.08355 0.08612 0.09401 0.12496 Eigenvalues --- 0.14582 0.15323 0.15499 0.15991 0.15997 Eigenvalues --- 0.16000 0.16004 0.16007 0.16016 0.16023 Eigenvalues --- 0.16027 0.16081 0.16112 0.16591 0.17423 Eigenvalues --- 0.18146 0.20153 0.20689 0.21856 0.22190 Eigenvalues --- 0.22417 0.22814 0.23138 0.23990 0.24125 Eigenvalues --- 0.24287 0.24739 0.24809 0.24974 0.25059 Eigenvalues --- 0.25245 0.25898 0.26757 0.27123 0.28000 Eigenvalues --- 0.28690 0.29508 0.30093 0.30839 0.32394 Eigenvalues --- 0.33315 0.33824 0.34246 0.34812 0.34972 Eigenvalues --- 0.35037 0.35059 0.35367 0.35551 0.35886 Eigenvalues --- 0.35940 0.35949 0.36000 0.36028 0.36068 Eigenvalues --- 0.36153 0.36387 0.36525 0.36555 0.37070 Eigenvalues --- 0.37583 0.41806 0.42511 0.42752 0.43109 Eigenvalues --- 0.43554 0.44859 0.45487 0.46501 0.47046 Eigenvalues --- 0.47292 0.47533 0.48047 0.48336 0.48462 Eigenvalues --- 0.48700 0.49898 0.50500 0.51439 0.52873 Eigenvalues --- 0.53526 0.53930 0.56300 0.57038 0.62000 Eigenvalues --- 0.65259 0.66775 1.28772 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-4.36777586D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.26159944D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003206 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29424 -0.00000 0.00000 -0.00000 -0.00000 3.29424 R2 3.23197 0.00000 0.00000 0.00000 0.00000 3.23197 R3 2.55482 -0.00000 0.00000 -0.00000 -0.00000 2.55482 R4 2.53272 -0.00000 0.00000 -0.00000 -0.00000 2.53272 R5 2.65782 0.00000 0.00000 -0.00000 -0.00000 2.65782 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55153 -0.00000 0.00000 -0.00000 -0.00000 2.55153 R8 2.73095 -0.00000 0.00000 -0.00000 -0.00000 2.73095 R9 2.53005 0.00000 0.00000 0.00000 0.00000 2.53005 R10 2.44772 0.00000 0.00000 0.00000 0.00000 2.44772 R11 2.59991 0.00000 0.00000 0.00000 0.00000 2.59991 R12 2.49500 -0.00000 0.00000 0.00000 0.00000 2.49500 R13 2.49655 -0.00000 0.00000 -0.00000 -0.00000 2.49655 R14 2.55514 -0.00000 0.00000 -0.00000 -0.00000 2.55513 R15 2.19128 0.00000 0.00000 0.00000 0.00000 2.19128 R16 2.93565 0.00000 0.00000 -0.00000 -0.00000 2.93565 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88452 0.00000 0.00000 0.00000 0.00000 2.88452 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83490 0.00000 0.00000 0.00000 0.00000 2.83490 R21 2.06058 -0.00000 0.00000 -0.00000 -0.00000 2.06058 R22 2.05696 -0.00000 0.00000 0.00000 0.00000 2.05696 R23 2.05125 -0.00000 0.00000 -0.00000 -0.00000 2.05125 R24 2.62683 0.00000 0.00000 0.00000 0.00000 2.62683 R25 2.63089 -0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 -0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.05731 -0.00000 0.00000 0.00000 0.00000 2.05731 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 0.00000 -0.00000 -0.00000 2.60848 R30 2.62327 0.00000 0.00000 0.00000 0.00000 2.62327 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58624 -0.00000 0.00000 0.00000 0.00000 2.58624 R33 2.77128 0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61400 0.00000 0.00000 0.00000 0.00000 2.61400 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 -0.00000 0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 -0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R41 2.64322 0.00000 0.00000 0.00000 0.00000 2.64322 R42 2.03536 -0.00000 0.00000 -0.00000 -0.00000 2.03536 R43 2.60995 -0.00000 0.00000 -0.00000 -0.00000 2.60995 R44 2.04208 0.00000 0.00000 -0.00000 -0.00000 2.04208 R45 2.61162 -0.00000 0.00000 -0.00000 -0.00000 2.61162 R46 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R47 2.64376 0.00000 0.00000 0.00000 0.00000 2.64376 R48 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64143 -0.00000 0.00000 -0.00000 -0.00000 2.64143 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69603 -0.00000 0.00000 -0.00000 -0.00000 2.69603 A1 1.56030 0.00000 0.00000 0.00000 0.00000 1.56030 A2 1.86446 -0.00000 0.00000 -0.00000 -0.00000 1.86446 A3 2.09305 -0.00000 0.00000 0.00000 0.00000 2.09305 A4 1.91283 0.00000 0.00000 0.00000 0.00000 1.91283 A5 2.26839 -0.00000 0.00000 -0.00000 -0.00000 2.26839 A6 1.95332 0.00000 0.00000 0.00000 0.00000 1.95332 A7 1.79044 -0.00000 0.00000 -0.00000 -0.00000 1.79044 A8 1.79170 -0.00000 0.00000 -0.00000 -0.00000 1.79170 A9 1.87202 0.00000 0.00000 -0.00000 -0.00000 1.87202 A10 1.89700 0.00000 0.00000 0.00000 0.00000 1.89700 A11 1.92941 -0.00000 0.00000 0.00000 0.00000 1.92941 A12 1.92145 -0.00000 0.00000 -0.00000 -0.00000 1.92145 A13 1.91215 0.00000 0.00000 -0.00000 -0.00000 1.91215 A14 1.93090 0.00000 0.00000 -0.00000 -0.00000 1.93090 A15 1.93901 0.00000 0.00000 0.00000 0.00000 1.93901 A16 1.94823 0.00000 0.00000 0.00000 0.00000 1.94823 A17 1.85396 -0.00000 0.00000 -0.00000 -0.00000 1.85396 A18 1.92368 -0.00000 0.00000 0.00000 0.00000 1.92368 A19 1.91271 -0.00000 0.00000 -0.00000 -0.00000 1.91271 A20 1.88398 0.00000 0.00000 -0.00000 -0.00000 1.88398 A21 1.92838 0.00000 0.00000 0.00000 0.00000 1.92838 A22 1.90165 -0.00000 0.00000 0.00000 0.00000 1.90165 A23 1.88102 -0.00000 0.00000 -0.00000 -0.00000 1.88102 A24 1.89118 -0.00000 0.00000 0.00000 0.00000 1.89118 A25 1.95426 -0.00000 0.00000 -0.00000 -0.00000 1.95426 A26 1.90677 0.00000 0.00000 -0.00000 -0.00000 1.90677 A27 2.13823 -0.00000 0.00000 -0.00000 -0.00000 2.13823 A28 2.11114 0.00000 0.00000 0.00000 0.00000 2.11114 A29 2.03381 -0.00000 0.00000 0.00000 0.00000 2.03381 A30 1.91715 -0.00000 0.00000 -0.00000 -0.00000 1.91715 A31 1.93000 -0.00000 0.00000 -0.00000 -0.00000 1.93000 A32 1.92166 -0.00000 0.00000 -0.00000 -0.00000 1.92166 A33 1.90157 0.00000 0.00000 0.00000 0.00000 1.90157 A34 1.89802 0.00000 0.00000 0.00000 0.00000 1.89802 A35 1.89490 0.00000 0.00000 0.00000 0.00000 1.89490 A36 1.98687 -0.00000 0.00000 -0.00000 -0.00000 1.98687 A37 2.11705 0.00000 0.00000 -0.00000 -0.00000 2.11705 A38 2.17925 0.00000 0.00000 0.00000 0.00000 2.17925 A39 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A40 2.04814 0.00000 0.00000 0.00000 0.00000 2.04814 A41 2.15970 -0.00000 0.00000 -0.00000 -0.00000 2.15970 A42 2.12927 0.00000 0.00000 0.00000 0.00000 2.12927 A43 2.06000 -0.00000 0.00000 -0.00000 -0.00000 2.06000 A44 2.09390 -0.00000 0.00000 -0.00000 -0.00000 2.09390 A45 2.00005 -0.00000 0.00000 -0.00000 -0.00000 2.00005 A46 2.07569 0.00000 0.00000 0.00000 0.00000 2.07569 A47 2.20744 0.00000 0.00000 -0.00000 -0.00000 2.20744 A48 2.04397 0.00000 0.00000 0.00000 0.00000 2.04397 A49 2.11345 0.00000 0.00000 0.00000 0.00000 2.11345 A50 2.12576 -0.00000 0.00000 -0.00000 -0.00000 2.12576 A51 2.06680 -0.00000 0.00000 -0.00000 -0.00000 2.06680 A52 2.12230 0.00000 0.00000 0.00000 0.00000 2.12230 A53 2.09408 0.00000 0.00000 0.00000 0.00000 2.09408 A54 1.92593 -0.00000 0.00000 -0.00000 -0.00000 1.92593 A55 2.14137 0.00000 0.00000 0.00000 0.00000 2.14137 A56 2.21587 -0.00000 0.00000 -0.00000 -0.00000 2.21587 A57 1.92422 -0.00000 0.00000 -0.00000 -0.00000 1.92422 A58 2.10744 0.00000 0.00000 0.00000 0.00000 2.10744 A59 2.25153 0.00000 0.00000 0.00000 0.00000 2.25153 A60 2.06725 -0.00000 0.00000 -0.00000 -0.00000 2.06725 A61 2.08313 0.00000 0.00000 0.00000 0.00000 2.08313 A62 2.13281 -0.00000 0.00000 -0.00000 -0.00000 2.13281 A63 2.12401 0.00000 0.00000 -0.00000 -0.00000 2.12401 A64 2.08449 0.00000 0.00000 0.00000 0.00000 2.08449 A65 2.07468 -0.00000 0.00000 -0.00000 -0.00000 2.07468 A66 2.00367 0.00000 0.00000 0.00000 0.00000 2.00367 A67 2.12316 -0.00000 0.00000 -0.00000 -0.00000 2.12316 A68 2.15634 -0.00000 0.00000 0.00000 0.00000 2.15634 A69 2.10856 -0.00000 0.00000 0.00000 0.00000 2.10856 A70 2.09971 0.00000 0.00000 0.00000 0.00000 2.09971 A71 2.07490 0.00000 0.00000 -0.00000 -0.00000 2.07490 A72 2.10904 -0.00000 0.00000 0.00000 0.00000 2.10904 A73 2.07365 0.00000 0.00000 0.00000 0.00000 2.07365 A74 2.10049 0.00000 0.00000 -0.00000 -0.00000 2.10049 A75 2.09042 0.00000 0.00000 0.00000 0.00000 2.09042 A76 2.09975 -0.00000 0.00000 -0.00000 -0.00000 2.09975 A77 2.09302 -0.00000 0.00000 -0.00000 -0.00000 2.09302 A78 2.08988 0.00000 0.00000 0.00000 0.00000 2.08988 A79 2.10073 0.00000 0.00000 -0.00000 -0.00000 2.10073 A80 2.09257 -0.00000 0.00000 -0.00000 -0.00000 2.09257 A81 2.09378 0.00000 0.00000 -0.00000 -0.00000 2.09378 A82 2.09418 -0.00000 0.00000 0.00000 0.00000 2.09418 A83 2.09522 -0.00000 0.00000 0.00000 0.00000 2.09522 A84 3.14185 0.00000 0.00000 0.00000 0.00000 3.14185 A85 3.14202 -0.00000 0.00000 -0.00000 -0.00000 3.14202 D1 0.00567 0.00000 0.00000 0.00001 0.00001 0.00567 D2 -3.13056 0.00000 0.00000 0.00001 0.00001 -3.13056 D3 -0.00497 -0.00000 0.00000 -0.00001 -0.00001 -0.00498 D4 3.13799 -0.00000 0.00000 0.00000 0.00000 3.13799 D5 -2.88983 0.00000 0.00000 -0.00000 -0.00000 -2.88983 D6 -0.81287 -0.00000 0.00000 -0.00000 -0.00000 -0.81287 D7 1.30954 0.00000 0.00000 -0.00000 -0.00000 1.30954 D8 3.02678 -0.00000 0.00000 -0.00000 -0.00000 3.02678 D9 0.01445 -0.00000 0.00000 -0.00000 -0.00000 0.01445 D10 -1.01136 -0.00000 0.00000 0.00001 0.00001 -1.01135 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0.00000 -0.00001 -0.00001 0.00728 D103 0.00227 0.00000 0.00000 -0.00000 -0.00000 0.00227 D104 -3.13400 -0.00000 0.00000 -0.00001 -0.00001 -3.13401 D105 3.14046 -0.00000 0.00000 0.00000 0.00000 3.14046 D106 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 D107 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D108 -3.14141 -0.00000 0.00000 0.00000 0.00000 -3.14141 D109 -0.00169 -0.00000 0.00000 0.00000 0.00000 -0.00169 D110 -3.14041 -0.00000 0.00000 -0.00000 -0.00000 -3.14041 D111 3.13466 0.00000 0.00000 0.00000 0.00000 3.13466 D112 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00406 D113 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D114 -3.14099 -0.00000 0.00000 -0.00000 -0.00000 -3.14099 D115 3.13998 -0.00000 0.00000 -0.00000 -0.00000 3.13998 D116 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D118 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D120 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D121 0.00059 0.00000 0.00000 -0.00000 -0.00000 0.00059 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000206 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.104920D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746894 -1.564133 2.599598 2 9 0 -3.557589 -0.955814 1.729734 3 9 0 -6.923196 -0.957230 -1.512982 4 8 0 -0.782840 0.323483 -1.210054 5 7 0 -2.190902 1.985915 0.815888 6 7 0 1.565311 -1.041175 0.233477 7 7 0 -1.983119 2.729346 -0.291905 8 7 0 -3.806826 3.454478 0.811457 9 7 0 8.667538 0.760215 -1.745541 10 6 0 -1.504056 -0.181387 -0.113206 11 6 0 -0.862954 -1.542767 0.272716 12 6 0 -1.381218 0.814030 1.059959 13 6 0 -2.968625 -0.393989 -0.487101 14 6 0 -0.774574 -2.470496 -0.935685 15 6 0 0.493555 -1.360724 0.886906 16 6 0 -3.929622 -0.773400 0.442841 17 6 0 -3.407216 -0.212896 -1.795949 18 6 0 2.658498 -0.932431 1.061718 19 6 0 -5.260532 -0.969396 0.133597 20 6 0 -4.733929 -0.399042 -2.159552 21 6 0 -3.286711 2.421439 1.449943 22 6 0 2.399189 -1.179554 2.382590 23 6 0 -5.637089 -0.774505 -1.183089 24 6 0 3.955957 -0.572926 0.480368 25 6 0 -2.977228 3.597039 -0.246687 26 6 0 5.120938 -0.527779 1.253868 27 6 0 4.037541 -0.266562 -0.881959 28 6 0 6.333090 -0.184577 0.687822 29 6 0 5.244987 0.077258 -1.459725 30 6 0 6.401467 0.120421 -0.675831 31 6 0 7.651556 0.473548 -1.265735 32 1 0 -1.516167 -1.984543 1.025804 33 1 0 -0.338948 1.115951 1.145652 34 1 0 -1.705547 0.376908 1.999105 35 1 0 -0.101741 -2.047471 -1.677241 36 1 0 -1.756315 -2.606970 -1.386009 37 1 0 -0.393781 -3.444133 -0.632785 38 1 0 -1.027185 1.259514 -1.300504 39 1 0 -2.679516 0.075291 -2.539577 40 1 0 -5.971723 -1.259393 0.891294 41 1 0 -5.066860 -0.257685 -3.176752 42 1 0 -3.654078 1.967717 2.355124 43 1 0 3.073912 -1.158350 3.220853 44 1 0 -3.099290 4.356414 -1.000687 45 1 0 5.085766 -0.766935 2.307106 46 1 0 3.138007 -0.301525 -1.477877 47 1 0 7.227694 -0.153358 1.292454 48 1 0 5.299076 0.312996 -2.512660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433428 0.000000 3 F 8.724215 4.673598 0.000000 4 O 4.518477 4.240069 6.279806 0.000000 5 N 4.941164 3.369973 6.039896 2.975022 0.000000 6 N 2.557698 5.337619 8.666713 3.075693 4.859178 7 N 5.852155 4.488473 6.283808 2.841099 1.350211 8 N 7.008585 4.511765 5.880302 4.799388 2.183554 9 N 9.328421 12.824820 15.686768 9.475607 11.223590 10 C 3.786564 2.865862 5.650521 1.406457 2.456048 11 C 2.829566 3.119050 6.344928 2.384935 3.809210 12 C 3.543305 2.884014 6.361675 2.398261 1.445155 13 C 4.970113 2.361542 4.124113 2.411448 2.822512 14 C 3.954059 4.140519 6.358365 2.807430 4.993355 15 C 1.743236 4.157654 7.805798 2.977076 4.290845 16 C 5.210245 1.351952 3.580576 3.719872 3.282701 17 C 6.197040 3.606241 3.605027 2.741956 3.624346 18 C 2.533447 6.251922 9.921621 4.310577 5.665144 19 C 6.521045 2.334063 2.340048 4.850428 4.315322 20 C 7.351623 4.101258 2.350004 4.127310 4.583475 21 C 5.785884 3.399632 5.780861 4.212644 1.338844 22 C 1.710285 5.996623 10.106027 5.029068 5.791691 23 C 7.462404 3.583536 1.340257 4.976951 4.846858 24 C 3.971363 7.626329 11.066938 5.110506 6.666642 25 C 6.971952 4.997152 6.157559 4.057041 2.084009 26 C 4.692258 8.702097 12.365316 6.453693 7.744255 27 C 4.963194 8.061142 11.000589 4.867430 6.837385 28 C 6.063304 9.975266 13.459928 7.382176 8.796925 29 C 6.277350 9.419408 12.212194 6.038019 8.007112 30 C 6.748360 10.301836 13.394357 7.207003 8.918189 31 C 8.171126 11.690202 14.646899 8.435914 10.173219 32 H 2.788371 2.391904 6.061087 3.296030 4.032849 33 H 3.236645 3.872081 7.397211 2.524756 2.072514 34 H 3.184760 2.297558 6.429506 3.339602 2.055353 35 H 4.386930 4.974141 6.909982 2.510693 5.181552 36 H 4.820646 3.959641 5.425350 3.092922 5.111928 37 H 3.909455 4.667216 7.042208 3.831388 5.900315 38 H 5.131387 4.526915 6.302543 0.971617 2.522104 39 H 6.390549 4.478974 4.486515 2.329508 3.892091 40 H 6.939090 2.573554 2.603296 5.817702 4.983203 41 H 8.298962 5.180626 2.589107 4.749577 5.407962 42 H 5.648211 2.991231 5.848479 4.863950 2.123785 43 H 2.442464 6.800093 11.063083 6.058325 6.586997 44 H 7.925154 5.990410 6.566546 4.655567 3.121599 45 H 4.421186 8.664676 12.603351 6.928200 7.921604 46 H 4.892587 7.453044 10.082608 3.979373 6.236266 47 H 6.760154 10.823931 14.448681 8.405866 9.670241 48 H 7.097969 9.901935 12.328697 6.219855 8.365266 6 7 8 9 10 6 N 0.000000 7 N 5.204249 0.000000 8 N 7.028856 2.251474 0.000000 9 N 7.589674 10.928267 13.015646 0.000000 10 C 3.206312 2.955301 4.401962 10.344682 0.000000 11 C 2.479839 4.452473 5.824868 10.010363 1.553481 12 C 3.578672 2.420384 3.594063 10.433179 1.543458 13 C 4.636232 3.280936 4.147231 11.760788 1.526420 14 C 2.980764 5.377117 6.881306 10.012334 2.539416 15 C 1.295276 4.924651 6.456404 8.845459 2.526165 16 C 5.505436 4.074059 4.245692 12.877477 2.557936 17 C 5.434210 3.598193 4.517509 12.114007 2.540598 18 C 1.375815 6.065106 7.817161 6.845021 4.389916 19 C 6.826950 4.960159 4.705678 14.160291 3.846164 20 C 6.768998 4.565290 4.953386 13.457882 3.829750 21 C 6.083716 2.197316 1.321118 12.484985 3.520795 22 C 2.309369 6.452678 7.902996 7.752184 4.739267 23 C 7.345225 5.140300 5.021192 14.397711 4.310267 24 C 2.448551 6.839154 8.751595 5.378747 5.506121 25 C 6.509858 1.320299 1.352119 12.078688 4.057655 26 C 3.734603 7.966549 9.785656 4.820140 6.773435 27 C 2.820664 6.750701 8.845784 4.820468 5.595313 28 C 4.865379 8.866236 10.773853 3.501932 7.877976 29 C 4.202124 7.787355 9.924677 3.501710 6.886915 30 C 5.056140 8.789492 10.841458 2.586251 7.931262 31 C 6.448597 9.943034 12.020615 1.159574 9.251080 32 H 3.318618 4.916823 5.905592 10.905131 2.132806 33 H 3.018520 2.715310 4.196018 9.465851 2.150647 34 H 3.978305 3.295412 3.911179 11.034952 2.194117 35 H 2.728101 5.317585 7.084681 9.208041 2.809797 36 H 4.013433 5.452043 6.765693 10.960105 2.750839 37 H 3.219108 6.383889 7.831063 10.050983 3.485424 38 H 3.790423 2.022742 4.123669 9.717768 1.926987 39 H 5.191809 3.546971 4.890722 11.395404 2.708296 40 H 7.568832 5.763589 5.187844 15.011318 4.704377 41 H 7.498614 5.172442 5.592285 13.846233 4.699438 42 H 6.387240 3.221637 2.148650 13.042075 3.915852 43 H 3.348734 7.281978 8.627162 7.722345 5.747016 44 H 7.239864 2.096559 2.144287 12.326625 4.891220 45 H 4.094966 8.303491 9.956680 5.620073 7.044609 46 H 2.439096 6.067836 8.220664 5.636901 4.839990 47 H 5.828571 9.780554 11.619315 3.483845 8.844214 48 H 4.828670 7.987544 10.190001 3.483534 7.230795 11 12 13 14 15 11 C 0.000000 12 C 2.538276 0.000000 13 C 2.516121 2.524394 0.000000 14 C 1.526016 3.890852 3.054009 0.000000 15 C 1.500162 2.876505 3.848267 2.482254 0.000000 16 C 3.166279 3.065148 1.390058 3.838593 4.484043 17 C 3.538531 3.649035 1.392207 3.573180 4.871472 18 C 3.660008 4.401072 5.861166 4.259254 2.213813 19 C 4.436981 4.368962 2.443194 4.849792 5.816368 20 C 4.712587 4.803901 2.431752 4.633062 6.126363 21 C 4.793265 2.523243 3.432193 5.994421 5.377005 22 C 3.901931 4.473836 6.137236 4.769722 2.429266 23 C 5.049947 5.066276 2.783863 5.155740 6.497179 24 C 4.919920 5.544819 6.994129 5.289981 3.574091 25 C 5.581894 3.464060 3.998272 6.491640 6.157174 26 C 6.148156 6.641994 8.275862 6.582199 4.716050 27 C 5.193922 5.856763 7.018440 5.293076 4.109247 28 C 7.334851 7.787571 9.377963 7.640686 5.960128 29 C 6.552311 7.127289 8.284412 6.557498 5.490954 30 C 7.512506 8.004015 9.386099 7.633867 6.288033 31 C 8.884212 9.333584 10.683965 8.931740 7.696452 32 H 1.090410 2.802033 2.632181 2.152568 2.108892 33 H 2.846996 1.088497 3.443980 4.169453 2.625630 34 H 2.715794 1.085477 2.893245 4.193735 3.015361 35 H 2.153254 4.161432 3.517024 1.086995 2.720450 36 H 2.163791 4.222168 2.678622 1.088683 3.432373 37 H 2.157602 4.687469 3.994299 1.088448 2.727163 38 H 3.217883 2.428082 2.676729 3.756312 3.736718 39 H 3.718468 3.897175 2.125198 3.561222 4.885827 40 H 5.153878 5.039867 3.415772 5.640477 6.466074 41 H 5.587763 5.716840 3.414000 5.323780 6.974829 42 H 4.944724 2.859080 3.758423 6.230466 5.516979 43 H 4.933376 5.329909 7.130597 5.814583 3.485183 44 H 6.436078 4.443705 4.779871 7.212158 7.011221 45 H 6.334660 6.773234 8.533456 6.910962 4.843341 46 H 4.540148 5.301743 6.187175 4.506295 3.702327 47 H 8.272177 8.666214 10.353242 8.623805 6.853526 48 H 7.012332 7.592166 8.541522 6.864685 6.119756 16 17 18 19 20 16 C 0.000000 17 C 2.366274 0.000000 18 C 6.619035 6.743654 0.000000 19 C 1.380350 2.780327 7.973318 0.000000 20 C 2.749455 1.388173 8.081402 2.420981 0.000000 21 C 3.410950 4.182112 6.837007 4.138417 4.803957 22 C 6.631850 7.218653 1.368581 7.985829 8.492445 23 C 2.357773 2.379777 8.595398 1.383271 1.382082 24 C 7.888216 7.715410 1.466497 9.231528 9.083696 25 C 4.525841 4.135301 7.347750 5.119611 4.765891 26 C 9.090144 9.062557 2.502853 10.451074 10.430072 27 C 8.092445 7.500844 2.474474 9.379738 8.865014 28 C 10.282509 10.052039 3.768516 11.633365 11.429455 29 C 9.408338 8.663593 3.750610 10.677082 10.014758 30 C 10.429848 9.878057 4.258802 11.740745 11.245812 31 C 11.772756 11.092734 5.685458 13.067602 12.448315 32 H 2.762513 3.831069 4.305352 3.980807 4.797322 33 H 4.117830 4.453438 3.631473 5.440120 5.703983 34 H 2.948165 4.200712 4.651661 4.234451 5.202656 35 H 4.557486 3.782316 4.045260 5.572656 4.940354 36 H 3.380819 2.936854 5.318460 4.155766 3.786753 37 H 4.559820 4.568876 4.300744 5.513341 5.517288 38 H 3.949193 2.842182 4.895812 4.994587 4.150749 39 H 3.343331 1.079621 6.517608 3.859906 2.142434 40 H 2.146503 3.859161 8.638093 1.078887 3.402940 41 H 3.828933 2.159408 8.837481 3.391526 1.079593 42 H 3.353577 4.695469 7.066284 4.017774 5.210560 43 H 7.544204 8.250285 2.210310 8.889871 9.512501 44 H 5.393349 4.648210 8.085636 5.858482 5.160366 45 H 9.206125 9.448426 2.733132 10.574072 10.794108 46 H 7.339155 6.553546 2.660360 8.577782 7.901997 47 H 11.206783 11.074434 4.640878 12.568399 12.452193 48 H 9.751108 8.751557 4.615184 10.961411 10.064436 21 22 23 24 25 21 C 0.000000 22 C 6.794589 0.000000 23 C 4.761427 8.801131 0.000000 24 C 7.896996 2.531792 9.738288 0.000000 25 C 2.087192 7.657336 5.202125 8.123193 0.000000 26 C 8.912064 3.017737 11.033348 1.399114 9.211193 27 C 8.142959 3.764974 9.692634 1.398731 8.033553 28 C 9.995635 4.397476 12.129861 2.417564 10.092371 29 C 9.314034 4.943837 10.918865 2.418326 9.025804 30 C 10.182062 5.202124 12.082427 2.792497 10.011541 31 C 11.437433 6.605329 13.347380 4.219174 11.125003 32 H 4.767326 4.221242 4.829638 5.677526 5.908299 33 H 3.238240 3.781106 6.088280 4.662738 3.880067 34 H 2.642303 4.406642 5.187402 5.938129 4.126742 35 H 6.316207 4.846665 5.701290 4.826435 6.494259 36 H 5.972406 5.788615 4.296454 6.344348 6.424828 37 H 6.863799 4.692706 5.909486 5.329462 7.510085 38 H 3.744394 5.590552 5.040063 5.600094 3.221369 39 H 4.667908 7.183008 3.362953 7.319136 4.212919 40 H 4.590196 8.503088 2.156423 9.959866 5.817812 41 H 5.634975 9.354038 2.137044 9.740900 5.273589 42 H 1.077114 6.822618 4.896026 8.239066 3.143602 43 H 7.510562 1.076283 9.768499 2.937854 8.441200 44 H 3.128074 8.504515 5.727131 8.733179 1.077063 45 H 8.999935 2.719126 11.276574 2.156636 9.517247 46 H 7.567276 4.027405 8.792777 2.139492 7.356000 47 H 10.826223 5.055287 13.115517 3.397025 10.980659 48 H 9.688318 5.882221 11.070236 3.398094 9.187861 26 27 28 29 30 26 C 0.000000 27 C 2.409095 0.000000 28 C 1.381126 2.782172 0.000000 29 C 2.782993 1.382010 2.421670 0.000000 30 C 2.404923 2.404244 1.399017 1.397783 0.000000 31 C 3.708784 3.708928 2.447011 2.446681 1.426677 32 H 6.798921 6.118389 8.060083 7.492802 8.367518 33 H 5.702974 5.017590 6.813008 6.248777 7.052806 34 H 6.926379 6.457371 8.164215 7.769377 8.540769 35 H 6.178773 4.575780 7.104291 5.757542 6.927791 36 H 7.654318 6.268998 8.695242 7.498583 8.630899 37 H 6.517416 5.458540 7.590751 6.699234 7.673545 38 H 6.893377 5.306179 7.759671 6.384609 7.541394 39 H 8.694883 6.927006 9.576570 7.997739 9.270374 40 H 11.122672 10.213496 12.353342 11.538133 12.548131 41 H 11.112811 9.389157 12.037406 10.459186 11.743939 42 H 9.189187 8.638965 10.351608 9.865104 10.663638 43 H 2.908086 4.307776 4.241076 5.305479 5.281290 44 H 9.823976 8.504137 10.603841 9.388762 10.407379 45 H 1.080621 3.394007 2.125333 3.863551 3.378814 46 H 3.383140 1.079584 3.861669 2.140835 3.386958 47 H 2.140117 3.862378 1.080218 3.399824 2.152151 48 H 3.863337 2.141622 3.399978 1.080356 2.150882 31 32 33 34 35 31 C 0.000000 32 H 9.764246 0.000000 33 H 8.371118 3.318625 0.000000 34 H 9.910796 2.561178 1.772613 0.000000 35 H 8.163240 3.051395 4.246437 4.686718 0.000000 36 H 9.900105 2.502384 4.719997 4.512771 1.770725 37 H 8.970858 2.478118 4.894917 4.821611 1.768287 38 H 8.714327 4.021780 2.545183 3.482325 3.454638 39 H 10.416925 4.278813 4.487999 4.651798 3.448864 40 H 13.901423 4.516184 6.118423 4.701594 6.455627 41 H 12.881956 5.766363 6.551580 6.204082 5.486736 42 H 11.964970 4.685949 3.630208 2.540511 6.708264 43 H 6.614180 5.154576 4.596360 5.166518 5.904797 44 H 11.433616 6.842564 4.767269 5.174721 7.103011 45 H 4.570259 6.834458 5.858478 6.893850 6.665210 46 H 4.584524 5.546377 4.580542 6.000807 3.685653 47 H 2.667771 8.937530 7.673772 8.976821 8.131874 48 H 2.667351 8.015419 6.768700 8.332158 5.953029 36 37 38 39 40 36 H 0.000000 37 H 1.767678 0.000000 38 H 3.935560 4.792842 0.000000 39 H 3.062278 4.609423 2.380731 0.000000 40 H 4.977122 6.181370 5.966349 4.938713 0.000000 41 H 4.436847 6.201845 4.705441 2.493247 4.286163 42 H 6.206879 6.988939 4.556943 5.337523 4.234208 43 H 6.830283 5.665706 6.565648 8.234461 9.341336 44 H 7.102166 8.264603 3.738221 4.568632 6.585420 45 H 7.989924 6.770213 7.381701 9.192349 11.158633 46 H 5.410905 4.802467 4.451644 5.925603 9.461377 47 H 9.690551 8.521891 8.767136 10.624949 13.251748 48 H 7.718425 7.075208 6.510515 7.982178 11.878140 41 42 43 44 45 41 H 0.000000 42 H 6.127808 0.000000 43 H 10.392916 7.469112 0.000000 44 H 5.467770 4.156336 9.292063 0.000000 45 H 11.550231 9.157810 2.244036 10.207121 0.000000 46 H 8.379018 8.122424 4.776643 7.799229 4.282110 47 H 13.082077 11.137378 4.688564 11.499701 2.448234 48 H 10.402852 10.324359 6.323716 9.442873 4.943875 46 47 48 46 H 0.000000 47 H 4.941885 0.000000 48 H 2.473587 4.291381 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900898 0.0620266 0.0603177 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3735462252 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3337303420 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125083.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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 988. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3632 238. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 238. Iteration 1 A^-1*A deviation from orthogonality is 4.00D-15 for 3632 238. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55927188 A.U. after 3 cycles NFock= 3 Conv=0.68D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000820 -0.000003039 -0.000001887 2 9 0.000000410 -0.000003344 -0.000000795 3 9 0.000000101 0.000000024 -0.000000547 4 8 -0.000000270 0.000001398 0.000000611 5 7 -0.000000437 -0.000001730 0.000002878 6 7 0.000000521 0.000000253 -0.000001694 7 7 -0.000001029 -0.000000196 0.000004014 8 7 -0.000001083 -0.000002098 0.000005030 9 7 -0.000000402 0.000004742 0.000000383 10 6 -0.000000025 -0.000000216 0.000000086 11 6 0.000000390 -0.000000724 -0.000001987 12 6 -0.000000179 -0.000001843 0.000001352 13 6 0.000000112 -0.000000219 -0.000000033 14 6 0.000000575 0.000001041 -0.000003057 15 6 0.000000244 -0.000001210 -0.000001575 16 6 0.000000225 -0.000001676 -0.000000622 17 6 -0.000000145 0.000001417 0.000000107 18 6 0.000000470 -0.000000572 -0.000000972 19 6 0.000000206 -0.000001691 -0.000000760 20 6 -0.000000095 0.000001519 0.000000008 21 6 -0.000000572 -0.000002967 0.000003698 22 6 0.000000434 -0.000002652 -0.000001849 23 6 0.000000138 -0.000000068 -0.000000250 24 6 0.000000129 0.000000502 -0.000000986 25 6 -0.000000844 -0.000000531 0.000005101 26 6 0.000000095 -0.000000246 -0.000001061 27 6 -0.000000079 0.000002299 -0.000000399 28 6 0.000000068 0.000000838 -0.000000551 29 6 -0.000000304 0.000003467 -0.000000383 30 6 -0.000000138 0.000002664 -0.000000178 31 6 -0.000000068 0.000004042 -0.000000047 32 1 0.000000630 -0.000001808 -0.000002341 33 1 -0.000000216 -0.000001641 0.000001632 34 1 0.000000057 -0.000003169 0.000000827 35 1 0.000000430 0.000002211 -0.000002614 36 1 0.000000600 0.000001339 -0.000003181 37 1 0.000000914 0.000000711 -0.000004412 38 1 -0.000000494 0.000001434 0.000001912 39 1 -0.000000266 0.000002613 0.000000449 40 1 0.000000436 -0.000002899 -0.000001018 41 1 -0.000000229 0.000002770 0.000000238 42 1 -0.000000390 -0.000004213 0.000003086 43 1 0.000000501 -0.000003453 -0.000001784 44 1 -0.000001401 0.000000463 0.000006216 45 1 0.000000414 -0.000001637 -0.000001389 46 1 -0.000000088 0.000002887 -0.000000586 47 1 0.000000163 0.000000325 -0.000000725 48 1 -0.000000331 0.000004882 0.000000058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006216 RMS 0.000001823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000283 RMS 0.000000061 Search for a local minimum. Step number 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= -1.55D-11 DEPred=-1.10D-11 R= 1.40D+00 Trust test= 1.40D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00126 0.00306 0.00344 0.00387 0.00638 Eigenvalues --- 0.00868 0.00988 0.01310 0.01502 0.01607 Eigenvalues --- 0.01813 0.01876 0.01977 0.02123 0.02134 Eigenvalues --- 0.02181 0.02187 0.02202 0.02233 0.02238 Eigenvalues --- 0.02245 0.02252 0.02256 0.02287 0.02299 Eigenvalues --- 0.02308 0.02317 0.02321 0.02335 0.02515 Eigenvalues --- 0.02547 0.02669 0.03242 0.03330 0.04063 Eigenvalues --- 0.04783 0.04960 0.05239 0.05476 0.05671 Eigenvalues --- 0.05744 0.05760 0.06049 0.06625 0.06822 Eigenvalues --- 0.07599 0.08355 0.08612 0.09401 0.12496 Eigenvalues --- 0.14582 0.15323 0.15499 0.15991 0.15997 Eigenvalues --- 0.16000 0.16004 0.16007 0.16016 0.16023 Eigenvalues --- 0.16027 0.16081 0.16112 0.16591 0.17423 Eigenvalues --- 0.18146 0.20153 0.20689 0.21856 0.22190 Eigenvalues --- 0.22417 0.22814 0.23138 0.23990 0.24125 Eigenvalues --- 0.24287 0.24739 0.24809 0.24974 0.25059 Eigenvalues --- 0.25245 0.25898 0.26757 0.27123 0.28000 Eigenvalues --- 0.28690 0.29508 0.30093 0.30839 0.32394 Eigenvalues --- 0.33315 0.33824 0.34246 0.34812 0.34972 Eigenvalues --- 0.35037 0.35059 0.35367 0.35551 0.35886 Eigenvalues --- 0.35940 0.35949 0.36000 0.36028 0.36068 Eigenvalues --- 0.36153 0.36387 0.36525 0.36555 0.37070 Eigenvalues --- 0.37583 0.41806 0.42511 0.42752 0.43109 Eigenvalues --- 0.43554 0.44859 0.45487 0.46501 0.47046 Eigenvalues --- 0.47292 0.47533 0.48047 0.48336 0.48462 Eigenvalues --- 0.48700 0.49898 0.50500 0.51439 0.52873 Eigenvalues --- 0.53526 0.53930 0.56300 0.57038 0.62000 Eigenvalues --- 0.65259 0.66775 1.28772 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-5.27872439D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.34976 0.65024 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002095 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29424 0.00000 0.00000 -0.00000 0.00000 3.29424 R2 3.23197 -0.00000 -0.00000 -0.00000 -0.00000 3.23197 R3 2.55482 0.00000 0.00000 -0.00000 0.00000 2.55482 R4 2.53272 0.00000 0.00000 -0.00000 0.00000 2.53272 R5 2.65782 -0.00000 0.00000 -0.00000 0.00000 2.65782 R6 1.83609 -0.00000 -0.00000 0.00000 -0.00000 1.83609 R7 2.55153 -0.00000 0.00000 -0.00000 0.00000 2.55153 R8 2.73095 0.00000 0.00000 -0.00000 0.00000 2.73095 R9 2.53005 0.00000 -0.00000 0.00000 -0.00000 2.53005 R10 2.44772 0.00000 -0.00000 0.00000 0.00000 2.44772 R11 2.59991 0.00000 -0.00000 -0.00000 -0.00000 2.59991 R12 2.49500 -0.00000 -0.00000 -0.00000 -0.00000 2.49500 R13 2.49655 0.00000 0.00000 0.00000 0.00000 2.49655 R14 2.55513 0.00000 0.00000 -0.00000 0.00000 2.55513 R15 2.19128 -0.00000 -0.00000 0.00000 -0.00000 2.19128 R16 2.93565 0.00000 0.00000 -0.00000 0.00000 2.93565 R17 2.91671 -0.00000 -0.00000 0.00000 -0.00000 2.91671 R18 2.88452 -0.00000 -0.00000 0.00000 -0.00000 2.88452 R19 2.88375 -0.00000 -0.00000 0.00000 -0.00000 2.88375 R20 2.83490 0.00000 -0.00000 0.00000 -0.00000 2.83490 R21 2.06058 0.00000 0.00000 -0.00000 0.00000 2.06058 R22 2.05696 0.00000 -0.00000 0.00000 0.00000 2.05696 R23 2.05125 0.00000 0.00000 0.00000 0.00000 2.05125 R24 2.62683 -0.00000 -0.00000 0.00000 -0.00000 2.62683 R25 2.63089 0.00000 0.00000 -0.00000 0.00000 2.63089 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05731 -0.00000 -0.00000 0.00000 -0.00000 2.05731 R28 2.05687 0.00000 0.00000 -0.00000 0.00000 2.05687 R29 2.60848 -0.00000 0.00000 -0.00000 0.00000 2.60848 R30 2.62327 -0.00000 -0.00000 0.00000 -0.00000 2.62327 R31 2.04019 0.00000 0.00000 -0.00000 0.00000 2.04019 R32 2.58624 -0.00000 -0.00000 -0.00000 -0.00000 2.58624 R33 2.77128 -0.00000 -0.00000 0.00000 -0.00000 2.77128 R34 2.61400 -0.00000 -0.00000 0.00000 -0.00000 2.61400 R35 2.03880 -0.00000 -0.00000 0.00000 -0.00000 2.03880 R36 2.61176 0.00000 0.00000 -0.00000 0.00000 2.61176 R37 2.04013 -0.00000 -0.00000 0.00000 -0.00000 2.04013 R38 2.03545 0.00000 -0.00000 0.00000 0.00000 2.03545 R39 2.03388 -0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64394 -0.00000 -0.00000 -0.00000 -0.00000 2.64394 R41 2.64322 -0.00000 -0.00000 0.00000 -0.00000 2.64322 R42 2.03536 0.00000 0.00000 -0.00000 0.00000 2.03536 R43 2.60995 0.00000 0.00000 -0.00000 0.00000 2.60995 R44 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R45 2.61162 0.00000 0.00000 -0.00000 0.00000 2.61162 R46 2.04012 0.00000 0.00000 -0.00000 0.00000 2.04012 R47 2.64376 0.00000 -0.00000 0.00000 0.00000 2.64376 R48 2.04132 0.00000 0.00000 -0.00000 0.00000 2.04132 R49 2.64143 0.00000 0.00000 0.00000 0.00000 2.64143 R50 2.04158 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000137 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.735404D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746895 -1.564129 2.599606 2 9 0 -3.557591 -0.955807 1.729736 3 9 0 -6.923193 -0.957236 -1.512984 4 8 0 -0.782838 0.323478 -1.210053 5 7 0 -2.190902 1.985917 0.815881 6 7 0 1.565310 -1.041174 0.233483 7 7 0 -1.983115 2.729345 -0.291914 8 7 0 -3.806827 3.454479 0.811440 9 7 0 8.667532 0.760222 -1.745546 10 6 0 -1.504055 -0.181388 -0.113203 11 6 0 -0.862954 -1.542767 0.272724 12 6 0 -1.381218 0.814034 1.059958 13 6 0 -2.968623 -0.393991 -0.487099 14 6 0 -0.774574 -2.470500 -0.935674 15 6 0 0.493556 -1.360722 0.886913 16 6 0 -3.929622 -0.773398 0.442843 17 6 0 -3.407212 -0.212904 -1.795949 18 6 0 2.658498 -0.932430 1.061722 19 6 0 -5.260531 -0.969394 0.133597 20 6 0 -4.733925 -0.399051 -2.159553 21 6 0 -3.286714 2.421442 1.449931 22 6 0 2.399191 -1.179554 2.382594 23 6 0 -5.637087 -0.774509 -1.183090 24 6 0 3.955956 -0.572925 0.480370 25 6 0 -2.977225 3.597038 -0.246701 26 6 0 5.120945 -0.527817 1.253860 27 6 0 4.037530 -0.266522 -0.881949 28 6 0 6.333096 -0.184613 0.687812 29 6 0 5.244975 0.077300 -1.459717 30 6 0 6.401463 0.120425 -0.675833 31 6 0 7.651550 0.473554 -1.265739 32 1 0 -1.516167 -1.984540 1.025813 33 1 0 -0.338949 1.115955 1.145650 34 1 0 -1.705548 0.376915 1.999106 35 1 0 -0.101742 -2.047478 -1.677232 36 1 0 -1.756315 -2.606977 -1.385997 37 1 0 -0.393780 -3.444136 -0.632770 38 1 0 -1.027182 1.259509 -1.300505 39 1 0 -2.679511 0.075281 -2.539577 40 1 0 -5.971723 -1.259389 0.891295 41 1 0 -5.066855 -0.257698 -3.176754 42 1 0 -3.654083 1.967723 2.355112 43 1 0 3.073915 -1.158348 3.220857 44 1 0 -3.099284 4.356411 -1.000704 45 1 0 5.085781 -0.767007 2.307090 46 1 0 3.137989 -0.301457 -1.477859 47 1 0 7.227707 -0.153424 1.292436 48 1 0 5.299056 0.313068 -2.512645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433433 0.000000 3 F 8.724218 4.673598 0.000000 4 O 4.518478 4.240069 6.279805 0.000000 5 N 4.941169 3.369972 6.039896 2.975022 0.000000 6 N 2.557699 5.337619 8.666711 3.075690 4.859177 7 N 5.852159 4.488473 6.283810 2.841098 1.350211 8 N 7.008591 4.511764 5.880299 4.799386 2.183554 9 N 9.328420 12.824818 15.686760 9.475600 11.223583 10 C 3.786566 2.865861 5.650521 1.406457 2.456047 11 C 2.829567 3.119050 6.344927 2.384936 3.809210 12 C 3.543309 2.884014 6.361675 2.398260 1.445155 13 C 4.970115 2.361542 4.124113 2.411447 2.822511 14 C 3.954058 4.140518 6.358363 2.807431 4.993354 15 C 1.743236 4.157655 7.805797 2.977075 4.290845 16 C 5.210249 1.351953 3.580576 3.719872 3.282700 17 C 6.197041 3.606241 3.605027 2.741955 3.624345 18 C 2.533447 6.251924 9.921620 4.310576 5.665145 19 C 6.521049 2.334063 2.340048 4.850428 4.315322 20 C 7.351625 4.101257 2.350004 4.127309 4.583475 21 C 5.785890 3.399629 5.780858 4.212643 1.338844 22 C 1.710285 5.996627 10.106029 5.029068 5.791697 23 C 7.462406 3.583536 1.340257 4.976950 4.846857 24 C 3.971362 7.626330 11.066935 5.110503 6.666642 25 C 6.971956 4.997152 6.157561 4.057040 2.084010 26 C 4.692258 8.702105 12.365318 6.453699 7.744275 27 C 4.963193 8.061134 11.000579 4.867413 6.837359 28 C 6.063305 9.975272 13.459928 7.382179 8.796940 29 C 6.277349 9.419399 12.212183 6.038002 8.007086 30 C 6.748359 10.301834 13.394351 7.206997 8.918184 31 C 8.171126 11.690200 14.646892 8.435907 10.173212 32 H 2.788372 2.391905 6.061087 3.296030 4.032848 33 H 3.236648 3.872081 7.397211 2.524756 2.072514 34 H 3.184765 2.297558 6.429507 3.339603 2.055353 35 H 4.386929 4.974140 6.909979 2.510693 5.181551 36 H 4.820645 3.959640 5.425348 3.092924 5.111928 37 H 3.909453 4.667217 7.042207 3.831388 5.900315 38 H 5.131388 4.526915 6.302543 0.971617 2.522103 39 H 6.390550 4.478974 4.486515 2.329508 3.892091 40 H 6.939094 2.573554 2.603296 5.817702 4.983202 41 H 8.298963 5.180626 2.589107 4.749577 5.407962 42 H 5.648218 2.991226 5.848472 4.863948 2.123785 43 H 2.442464 6.800098 11.063086 6.058326 6.587003 44 H 7.925157 5.990410 6.566548 4.655566 3.121599 45 H 4.421187 8.664690 12.603357 6.928213 7.921642 46 H 4.892585 7.453029 10.082593 3.979341 6.236217 47 H 6.760155 10.823941 14.448684 8.405874 9.670268 48 H 7.097968 9.901921 12.328681 6.219831 8.365225 6 7 8 9 10 6 N 0.000000 7 N 5.204246 0.000000 8 N 7.028854 2.251474 0.000000 9 N 7.589673 10.928256 13.015638 0.000000 10 C 3.206310 2.955301 4.401961 10.344677 0.000000 11 C 2.479839 4.452474 5.824867 10.010361 1.553481 12 C 3.578671 2.420384 3.594063 10.433174 1.543458 13 C 4.636231 3.280937 4.147229 11.760782 1.526420 14 C 2.980765 5.377118 6.881304 10.012333 2.539416 15 C 1.295276 4.924651 6.456404 8.845458 2.526165 16 C 5.505435 4.074060 4.245690 12.877473 2.557936 17 C 5.434207 3.598194 4.517507 12.113998 2.540597 18 C 1.375815 6.065106 7.817164 6.845021 4.389916 19 C 6.826950 4.960160 4.705676 14.160286 3.846164 20 C 6.768996 4.565292 4.953383 13.457873 3.829750 21 C 6.083715 2.197316 1.321118 12.484979 3.520794 22 C 2.309369 6.452681 7.903003 7.752184 4.739269 23 C 7.345224 5.140301 5.021189 14.397703 4.310267 24 C 2.448551 6.839151 8.751594 5.378747 5.506120 25 C 6.509855 1.320299 1.352119 12.078676 4.057654 26 C 3.734601 7.966567 9.785680 4.820140 6.773441 27 C 2.820664 6.750669 8.845754 4.820469 5.595300 28 C 4.865378 8.866250 10.773872 3.501932 7.877980 29 C 4.202123 7.787323 9.924647 3.501710 6.886902 30 C 5.056139 8.789483 10.841452 2.586251 7.931258 31 C 6.448596 9.943023 12.020607 1.159574 9.251075 32 H 3.318618 4.916824 5.905591 10.905130 2.132806 33 H 3.018519 2.715309 4.196019 9.465846 2.150647 34 H 3.978305 3.295412 3.911179 11.034950 2.194117 35 H 2.728102 5.317585 7.084679 9.208040 2.809797 36 H 4.013433 5.452044 6.765691 10.960104 2.750839 37 H 3.219108 6.383889 7.831061 10.050983 3.485424 38 H 3.790419 2.022742 4.123668 9.717758 1.926987 39 H 5.191805 3.546973 4.890720 11.395394 2.708296 40 H 7.568831 5.763590 5.187841 15.011314 4.704377 41 H 7.498611 5.172445 5.592282 13.846223 4.699437 42 H 6.387240 3.221637 2.148650 13.042072 3.915850 43 H 3.348734 7.281982 8.627170 7.722345 5.747017 44 H 7.239861 2.096559 2.144286 12.326611 4.891220 45 H 4.094964 8.303529 9.956726 5.620073 7.044622 46 H 2.439096 6.067779 8.220610 5.636901 4.839967 47 H 5.828569 9.780581 11.619349 3.483845 8.844222 48 H 4.828670 7.987494 10.189952 3.483535 7.230777 11 12 13 14 15 11 C 0.000000 12 C 2.538276 0.000000 13 C 2.516120 2.524394 0.000000 14 C 1.526016 3.890852 3.054008 0.000000 15 C 1.500162 2.876506 3.848267 2.482253 0.000000 16 C 3.166279 3.065148 1.390058 3.838593 4.484044 17 C 3.538530 3.649035 1.392207 3.573178 4.871471 18 C 3.660008 4.401074 5.861165 4.259253 2.213813 19 C 4.436981 4.368962 2.443194 4.849791 5.816368 20 C 4.712587 4.803901 2.431752 4.633060 6.126363 21 C 4.793264 2.523243 3.432190 5.994419 5.377006 22 C 3.901931 4.473841 6.137237 4.769720 2.429266 23 C 5.049946 5.066276 2.783863 5.155738 6.497179 24 C 4.919919 5.544819 6.994127 5.289980 3.574090 25 C 5.581894 3.464060 3.998272 6.491639 6.157174 26 C 6.148154 6.642010 8.275866 6.582190 4.716049 27 C 5.193921 5.856743 7.018428 5.293085 4.109246 28 C 7.334850 7.787583 9.377966 7.640678 5.960127 29 C 6.552310 7.127270 8.284400 6.557505 5.490953 30 C 7.512504 8.004011 9.386094 7.633866 6.288032 31 C 8.884211 9.333579 10.683960 8.931739 7.696452 32 H 1.090410 2.802033 2.632182 2.152568 2.108892 33 H 2.846996 1.088497 3.443979 4.169453 2.625631 34 H 2.715794 1.085477 2.893246 4.193736 3.015363 35 H 2.153254 4.161432 3.517022 1.086995 2.720450 36 H 2.163791 4.222168 2.678622 1.088683 3.432373 37 H 2.157602 4.687470 3.994299 1.088449 2.727162 38 H 3.217883 2.428081 2.676730 3.756312 3.736717 39 H 3.718467 3.897175 2.125198 3.561221 4.885826 40 H 5.153878 5.039867 3.415772 5.640476 6.466074 41 H 5.587762 5.716840 3.414000 5.323778 6.974828 42 H 4.944723 2.859080 3.758419 6.230463 5.516980 43 H 4.933376 5.329914 7.130599 5.814581 3.485183 44 H 6.436078 4.443705 4.779872 7.212158 7.011220 45 H 6.334658 6.773264 8.533467 6.910945 4.843339 46 H 4.540147 5.301705 6.187155 4.506314 3.702326 47 H 8.272175 8.666234 10.353249 8.623793 6.853525 48 H 7.012330 7.592136 8.541504 6.864698 6.119756 16 17 18 19 20 16 C 0.000000 17 C 2.366274 0.000000 18 C 6.619035 6.743653 0.000000 19 C 1.380350 2.780327 7.973319 0.000000 20 C 2.749455 1.388173 8.081400 2.420981 0.000000 21 C 3.410947 4.182109 6.837010 4.138413 4.803954 22 C 6.631853 7.218654 1.368580 7.985832 8.492446 23 C 2.357773 2.379777 8.595397 1.383271 1.382083 24 C 7.888215 7.715407 1.466497 9.231527 9.083692 25 C 4.525841 4.135301 7.347750 5.119612 4.765892 26 C 9.090150 9.062559 2.502853 10.451078 10.430073 27 C 8.092435 7.500831 2.474473 9.379729 8.865002 28 C 10.282513 10.052039 3.768516 11.633368 11.429454 29 C 9.408328 8.663580 3.750610 10.677073 10.014745 30 C 10.429845 9.878050 4.258801 11.740741 11.245805 31 C 11.772752 11.092726 5.685458 13.067597 12.448306 32 H 2.762514 3.831069 4.305352 3.980808 4.797322 33 H 4.117830 4.453438 3.631475 5.440120 5.703983 34 H 2.948166 4.200713 4.651663 4.234452 5.202656 35 H 4.557484 3.782313 4.045260 5.572654 4.940351 36 H 3.380818 2.936854 5.318459 4.155764 3.786752 37 H 4.559820 4.568875 4.300741 5.513341 5.517288 38 H 3.949193 2.842183 4.895810 4.994588 4.150750 39 H 3.343331 1.079621 6.517606 3.859906 2.142434 40 H 2.146503 3.859162 8.638094 1.078886 3.402940 41 H 3.828933 2.159408 8.837479 3.391526 1.079593 42 H 3.353571 4.695464 7.066288 4.017768 5.210554 43 H 7.544208 8.250286 2.210310 8.889874 9.512502 44 H 5.393350 4.648211 8.085636 5.858484 5.160368 45 H 9.206136 9.448433 2.733131 10.574082 10.794115 46 H 7.339138 6.553525 2.660359 8.577767 7.901978 47 H 11.206791 11.074437 4.640878 12.568405 12.452196 48 H 9.751093 8.751538 4.615183 10.961396 10.064417 21 22 23 24 25 21 C 0.000000 22 C 6.794597 0.000000 23 C 4.761424 8.801132 0.000000 24 C 7.896997 2.531792 9.738286 0.000000 25 C 2.087192 7.657341 5.202126 8.123191 0.000000 26 C 8.912087 3.017739 11.033351 1.399114 9.211214 27 C 8.142933 3.764973 9.692623 1.398731 8.033519 28 C 9.995654 4.397477 12.129861 2.417563 10.092387 29 C 9.314009 4.943836 10.918854 2.418325 9.025771 30 C 10.182058 5.202124 12.082421 2.792497 10.011532 31 C 11.437427 6.605329 13.347373 4.219174 11.124992 32 H 4.767325 4.221243 4.829638 5.677526 5.908299 33 H 3.238241 3.781111 6.088280 4.662738 3.880067 34 H 2.642304 4.406647 5.187403 5.938130 4.126742 35 H 6.316204 4.846663 5.701287 4.826434 6.494258 36 H 5.972403 5.788613 4.296452 6.344346 6.424828 37 H 6.863797 4.692701 5.909486 5.329460 7.510084 38 H 3.744392 5.590553 5.040063 5.600090 3.221368 39 H 4.667906 7.183008 3.362953 7.319131 4.212919 40 H 4.590192 8.503091 2.156423 9.959865 5.817812 41 H 5.634972 9.354038 2.137044 9.740896 5.273591 42 H 1.077114 6.822627 4.896020 8.239069 3.143603 43 H 7.510570 1.076283 9.768501 2.937854 8.441205 44 H 3.128074 8.504519 5.727133 8.733176 1.077064 45 H 8.999977 2.719128 11.276582 2.156636 9.517289 46 H 7.567228 4.027403 8.792760 2.139492 7.355941 47 H 10.826254 5.055289 13.115521 3.397025 10.980689 48 H 9.688276 5.882219 11.070220 3.398094 9.187807 26 27 28 29 30 26 C 0.000000 27 C 2.409096 0.000000 28 C 1.381126 2.782172 0.000000 29 C 2.782993 1.382010 2.421670 0.000000 30 C 2.404923 2.404244 1.399017 1.397783 0.000000 31 C 3.708784 3.708928 2.447011 2.446681 1.426677 32 H 6.798920 6.118390 8.060082 7.492802 8.367517 33 H 5.702994 5.017566 6.813023 6.248755 7.052803 34 H 6.926394 6.457355 8.164227 7.769362 8.540767 35 H 6.178764 4.575789 7.104283 5.757549 6.927790 36 H 7.654309 6.269005 8.695234 7.498588 8.630897 37 H 6.517399 5.458556 7.590738 6.699247 7.673544 38 H 6.893387 5.306154 7.759678 6.384585 7.541386 39 H 8.694885 6.926991 9.576570 7.997724 9.270365 40 H 11.122677 10.213487 12.353345 11.538124 12.548128 41 H 11.112812 9.389145 12.037404 10.459172 11.743930 42 H 9.189211 8.638943 10.351628 9.865083 10.663636 43 H 2.908089 4.307774 4.241078 5.305478 5.281290 44 H 9.823997 8.504101 10.603857 9.388725 10.407368 45 H 1.080621 3.394007 2.125333 3.863552 3.378814 46 H 3.383140 1.079584 3.861669 2.140835 3.386959 47 H 2.140117 3.862378 1.080218 3.399824 2.152151 48 H 3.863337 2.141622 3.399978 1.080356 2.150882 31 32 33 34 35 31 C 0.000000 32 H 9.764245 0.000000 33 H 8.371114 3.318625 0.000000 34 H 9.910793 2.561178 1.772614 0.000000 35 H 8.163238 3.051395 4.246438 4.686719 0.000000 36 H 9.900104 2.502384 4.719998 4.512772 1.770725 37 H 8.970858 2.478119 4.894917 4.821611 1.768287 38 H 8.714318 4.021780 2.545182 3.482324 3.454638 39 H 10.416915 4.278813 4.487999 4.651799 3.448861 40 H 13.901419 4.516184 6.118423 4.701594 6.455625 41 H 12.881946 5.766363 6.551580 6.204083 5.486732 42 H 11.964967 4.685947 3.630210 2.540512 6.708261 43 H 6.614181 5.154576 4.596365 5.166524 5.904796 44 H 11.433603 6.842564 4.767268 5.174722 7.103009 45 H 4.570259 6.834455 5.858513 6.893878 6.665194 46 H 4.584525 5.546378 4.580497 6.000777 3.685674 47 H 2.667771 8.937528 7.673796 8.976841 8.131862 48 H 2.667351 8.015420 6.768667 8.332133 5.953042 36 37 38 39 40 36 H 0.000000 37 H 1.767678 0.000000 38 H 3.935563 4.792843 0.000000 39 H 3.062278 4.609422 2.380732 0.000000 40 H 4.977120 6.181371 5.966349 4.938713 0.000000 41 H 4.436846 6.201844 4.705442 2.493247 4.286163 42 H 6.206875 6.988936 4.556941 5.337519 4.234201 43 H 6.830281 5.665702 6.565649 8.234461 9.341340 44 H 7.102168 8.264603 3.738220 4.568634 6.585421 45 H 7.989909 6.770184 7.381723 9.192355 11.158643 46 H 5.410921 4.802500 4.451598 5.925580 9.461363 47 H 9.690540 8.521870 8.767150 10.624952 13.251755 48 H 7.718436 7.075232 6.510478 7.982156 11.878127 41 42 43 44 45 41 H 0.000000 42 H 6.127802 0.000000 43 H 10.392917 7.469122 0.000000 44 H 5.467772 4.156336 9.292068 0.000000 45 H 11.550236 9.157853 2.244042 10.207164 0.000000 46 H 8.379000 8.122382 4.776640 7.799167 4.282110 47 H 13.082079 11.137410 4.688568 11.499733 2.448235 48 H 10.402833 10.324323 6.323715 9.442813 4.943875 46 47 48 46 H 0.000000 47 H 4.941885 0.000000 48 H 2.473587 4.291381 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900895 0.0620267 0.0603177 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3737926804 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3339767921 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125083.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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 124. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 3389 3101. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 124. Iteration 1 A^-1*A deviation from orthogonality is 4.00D-15 for 3632 238. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55927188 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 0.000000542 -0.000003298 -0.000002011 2 9 0.000000394 -0.000003327 -0.000000847 3 9 0.000000115 0.000000024 -0.000000517 4 8 -0.000000226 0.000001366 0.000000646 5 7 -0.000000591 -0.000001746 0.000003093 6 7 0.000000116 0.000000058 -0.000001244 7 7 -0.000000753 -0.000000175 0.000003844 8 7 -0.000000871 -0.000002284 0.000005118 9 7 -0.000000437 0.000004797 0.000000385 10 6 0.000000048 -0.000000303 -0.000000014 11 6 0.000000491 -0.000000616 -0.000001766 12 6 -0.000000140 -0.000001842 0.000001332 13 6 0.000000023 -0.000000193 -0.000000152 14 6 0.000000610 0.000001021 -0.000003098 15 6 0.000000630 -0.000000958 -0.000001868 16 6 0.000000265 -0.000001727 -0.000000482 17 6 -0.000000145 0.000001409 0.000000134 18 6 0.000000245 -0.000000630 -0.000001591 19 6 0.000000267 -0.000001698 -0.000000656 20 6 -0.000000078 0.000001518 0.000000026 21 6 -0.000000655 -0.000002805 0.000003620 22 6 0.000000551 -0.000002498 -0.000001569 23 6 0.000000055 -0.000000039 -0.000000468 24 6 0.000000210 0.000000488 -0.000000987 25 6 -0.000001174 -0.000000474 0.000005220 26 6 0.000000252 -0.000000196 -0.000001004 27 6 -0.000000013 0.000002331 -0.000000648 28 6 0.000000089 0.000000907 -0.000000678 29 6 -0.000000182 0.000003421 -0.000000203 30 6 -0.000000164 0.000002730 -0.000000320 31 6 -0.000000232 0.000003875 0.000000069 32 1 0.000000625 -0.000001805 -0.000002385 33 1 -0.000000247 -0.000001623 0.000001648 34 1 0.000000037 -0.000003151 0.000000773 35 1 0.000000398 0.000002190 -0.000002573 36 1 0.000000598 0.000001335 -0.000003184 37 1 0.000000895 0.000000738 -0.000004425 38 1 -0.000000509 0.000001425 0.000001907 39 1 -0.000000279 0.000002607 0.000000484 40 1 0.000000401 -0.000002909 -0.000001004 41 1 -0.000000241 0.000002772 0.000000247 42 1 -0.000000355 -0.000004170 0.000003041 43 1 0.000000653 -0.000003407 -0.000001608 44 1 -0.000001353 0.000000432 0.000006203 45 1 0.000000392 -0.000001611 -0.000001329 46 1 -0.000000058 0.000002845 -0.000000533 47 1 0.000000139 0.000000360 -0.000000707 48 1 -0.000000340 0.000004840 0.000000082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006203 RMS 0.000001820 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 0.000000034 Search for a local minimum. Step number 148 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 148 DE= -1.36D-12 DEPred=-1.74D-11 R= 7.86D-02 Trust test= 7.86D-02 RLast= 6.83D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00126 0.00306 0.00344 0.00387 0.00638 Eigenvalues --- 0.00868 0.00988 0.01310 0.01502 0.01607 Eigenvalues --- 0.01813 0.01876 0.01977 0.02123 0.02134 Eigenvalues --- 0.02181 0.02187 0.02202 0.02233 0.02238 Eigenvalues --- 0.02245 0.02252 0.02256 0.02287 0.02299 Eigenvalues --- 0.02308 0.02317 0.02321 0.02335 0.02515 Eigenvalues --- 0.02547 0.02669 0.03242 0.03330 0.04063 Eigenvalues --- 0.04783 0.04960 0.05239 0.05476 0.05671 Eigenvalues --- 0.05744 0.05760 0.06049 0.06625 0.06822 Eigenvalues --- 0.07599 0.08355 0.08612 0.09401 0.12496 Eigenvalues --- 0.14582 0.15323 0.15499 0.15991 0.15997 Eigenvalues --- 0.16000 0.16004 0.16007 0.16016 0.16023 Eigenvalues --- 0.16027 0.16081 0.16112 0.16591 0.17423 Eigenvalues --- 0.18146 0.20153 0.20689 0.21856 0.22190 Eigenvalues --- 0.22417 0.22814 0.23138 0.23990 0.24125 Eigenvalues --- 0.24287 0.24739 0.24809 0.24974 0.25059 Eigenvalues --- 0.25245 0.25898 0.26757 0.27123 0.28000 Eigenvalues --- 0.28690 0.29508 0.30093 0.30839 0.32394 Eigenvalues --- 0.33315 0.33824 0.34246 0.34812 0.34972 Eigenvalues --- 0.35037 0.35059 0.35367 0.35551 0.35886 Eigenvalues --- 0.35940 0.35949 0.36000 0.36028 0.36068 Eigenvalues --- 0.36153 0.36387 0.36525 0.36555 0.37070 Eigenvalues --- 0.37583 0.41806 0.42511 0.42752 0.43109 Eigenvalues --- 0.43554 0.44859 0.45487 0.46501 0.47046 Eigenvalues --- 0.47292 0.47533 0.48047 0.48336 0.48462 Eigenvalues --- 0.48700 0.49898 0.50500 0.51439 0.52873 Eigenvalues --- 0.53526 0.53930 0.56300 0.57038 0.62000 Eigenvalues --- 0.65259 0.66775 1.28772 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-1.63485449D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.60584 0.39416 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000846 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29424 0.00000 -0.00000 0.00000 0.00000 3.29424 R2 3.23197 0.00000 0.00000 -0.00000 -0.00000 3.23197 R3 2.55482 -0.00000 -0.00000 0.00000 -0.00000 2.55482 R4 2.53272 -0.00000 -0.00000 0.00000 -0.00000 2.53272 R5 2.65782 -0.00000 -0.00000 -0.00000 -0.00000 2.65782 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55153 0.00000 -0.00000 0.00000 0.00000 2.55153 R8 2.73095 0.00000 -0.00000 0.00000 -0.00000 2.73095 R9 2.53005 -0.00000 0.00000 0.00000 0.00000 2.53005 R10 2.44772 -0.00000 -0.00000 -0.00000 -0.00000 2.44772 R11 2.59991 -0.00000 0.00000 0.00000 0.00000 2.59991 R12 2.49500 0.00000 0.00000 -0.00000 0.00000 2.49500 R13 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D97 3.13969 -0.00000 -0.00000 0.00000 0.00000 3.13969 D98 -0.00092 0.00000 -0.00000 0.00000 0.00000 -0.00092 D99 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00202 D100 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D101 -3.13963 0.00000 -0.00000 -0.00000 -0.00000 -3.13963 D102 0.00729 -0.00000 -0.00000 -0.00000 -0.00000 0.00729 D103 0.00227 0.00000 -0.00000 0.00000 -0.00000 0.00227 D104 -3.13401 -0.00000 -0.00000 0.00000 -0.00000 -3.13401 D105 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 D106 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 D107 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D108 -3.14141 -0.00000 0.00000 -0.00000 0.00000 -3.14141 D109 -0.00169 -0.00000 0.00000 -0.00000 0.00000 -0.00169 D110 -3.14041 -0.00000 -0.00000 -0.00000 -0.00000 -3.14041 D111 3.13466 0.00000 0.00000 -0.00000 0.00000 3.13466 D112 -0.00406 0.00000 0.00000 -0.00000 0.00000 -0.00406 D113 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 D114 -3.14099 -0.00000 -0.00000 -0.00000 -0.00000 -3.14099 D115 3.13998 0.00000 -0.00000 0.00000 -0.00000 3.13998 D116 -0.00103 0.00000 -0.00000 -0.00000 -0.00000 -0.00103 D117 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D118 -3.13993 0.00000 -0.00000 0.00000 -0.00000 -3.13993 D119 3.13897 0.00000 0.00000 -0.00000 0.00000 3.13897 D120 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D121 0.00059 0.00000 -0.00000 0.00000 -0.00000 0.00059 D122 3.14076 0.00000 0.00000 -0.00000 0.00000 3.14076 D123 -3.14159 0.00000 -0.00000 0.00000 -0.00000 -3.14159 D124 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000057 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-4.606204D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746895 -1.564129 2.599603 2 9 0 -3.557590 -0.955810 1.729735 3 9 0 -6.923194 -0.957234 -1.512984 4 8 0 -0.782839 0.323481 -1.210053 5 7 0 -2.190903 1.985916 0.815884 6 7 0 1.565311 -1.041174 0.233480 7 7 0 -1.983117 2.729346 -0.291910 8 7 0 -3.806830 3.454477 0.811446 9 7 0 8.667535 0.760216 -1.745544 10 6 0 -1.504055 -0.181387 -0.113204 11 6 0 -0.862954 -1.542767 0.272721 12 6 0 -1.381219 0.814033 1.059959 13 6 0 -2.968624 -0.393990 -0.487100 14 6 0 -0.774573 -2.470498 -0.935678 15 6 0 0.493556 -1.360722 0.886910 16 6 0 -3.929622 -0.773399 0.442842 17 6 0 -3.407214 -0.212900 -1.795949 18 6 0 2.658498 -0.932430 1.061721 19 6 0 -5.260531 -0.969395 0.133597 20 6 0 -4.733926 -0.399047 -2.159553 21 6 0 -3.286715 2.421440 1.449935 22 6 0 2.399191 -1.179553 2.382592 23 6 0 -5.637088 -0.774508 -1.183089 24 6 0 3.955957 -0.572925 0.480369 25 6 0 -2.977228 3.597038 -0.246695 26 6 0 5.120943 -0.527802 1.253863 27 6 0 4.037535 -0.266538 -0.881953 28 6 0 6.333094 -0.184599 0.687816 29 6 0 5.244980 0.077282 -1.459721 30 6 0 6.401465 0.120423 -0.675832 31 6 0 7.651553 0.473550 -1.265737 32 1 0 -1.516167 -1.984541 1.025810 33 1 0 -0.338949 1.115955 1.145651 34 1 0 -1.705547 0.376913 1.999106 35 1 0 -0.101741 -2.047473 -1.677235 36 1 0 -1.756314 -2.606973 -1.386002 37 1 0 -0.393780 -3.444134 -0.632776 38 1 0 -1.027184 1.259512 -1.300504 39 1 0 -2.679513 0.075286 -2.539577 40 1 0 -5.971723 -1.259391 0.891295 41 1 0 -5.066857 -0.257693 -3.176753 42 1 0 -3.654084 1.967719 2.355115 43 1 0 3.073914 -1.158348 3.220855 44 1 0 -3.099288 4.356412 -1.000697 45 1 0 5.085775 -0.766978 2.307096 46 1 0 3.137997 -0.301484 -1.477866 47 1 0 7.227702 -0.153399 1.292443 48 1 0 5.299065 0.313038 -2.512652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433431 0.000000 3 F 8.724216 4.673598 0.000000 4 O 4.518477 4.240069 6.279805 0.000000 5 N 4.941167 3.369972 6.039895 2.975022 0.000000 6 N 2.557699 5.337619 8.666712 3.075692 4.859178 7 N 5.852157 4.488473 6.283809 2.841099 1.350211 8 N 7.008588 4.511763 5.880297 4.799386 2.183554 9 N 9.328421 12.824820 15.686764 9.475604 11.223589 10 C 3.786564 2.865861 5.650521 1.406457 2.456047 11 C 2.829567 3.119050 6.344927 2.384936 3.809210 12 C 3.543307 2.884014 6.361675 2.398260 1.445155 13 C 4.970114 2.361542 4.124113 2.411447 2.822511 14 C 3.954059 4.140518 6.358364 2.807431 4.993354 15 C 1.743236 4.157654 7.805797 2.977076 4.290845 16 C 5.210247 1.351953 3.580576 3.719872 3.282700 17 C 6.197040 3.606242 3.605027 2.741955 3.624345 18 C 2.533447 6.251923 9.921620 4.310577 5.665146 19 C 6.521047 2.334063 2.340048 4.850428 4.315321 20 C 7.351624 4.101258 2.350004 4.127309 4.583474 21 C 5.785888 3.399629 5.780856 4.212643 1.338844 22 C 1.710285 5.996626 10.106028 5.029068 5.791695 23 C 7.462405 3.583536 1.340257 4.976950 4.846857 24 C 3.971362 7.626330 11.066936 5.110505 6.666643 25 C 6.971954 4.997152 6.157559 4.057040 2.084010 26 C 4.692258 8.702102 12.365318 6.453697 7.744268 27 C 4.963193 8.061137 11.000584 4.867420 6.837371 28 C 6.063304 9.975270 13.459928 7.382179 8.796936 29 C 6.277349 9.419403 12.212188 6.038009 8.007098 30 C 6.748360 10.301835 13.394354 7.207000 8.918188 31 C 8.171126 11.690202 14.646895 8.435911 10.173217 32 H 2.788372 2.391905 6.061087 3.296030 4.032848 33 H 3.236646 3.872081 7.397211 2.524756 2.072514 34 H 3.184762 2.297558 6.429507 3.339602 2.055353 35 H 4.386930 4.974140 6.909980 2.510693 5.181552 36 H 4.820645 3.959640 5.425349 3.092923 5.111927 37 H 3.909454 4.667217 7.042207 3.831388 5.900315 38 H 5.131387 4.526915 6.302543 0.971617 2.522103 39 H 6.390549 4.478974 4.486515 2.329508 3.892090 40 H 6.939092 2.573554 2.603296 5.817702 4.983202 41 H 8.298962 5.180626 2.589107 4.749577 5.407961 42 H 5.648215 2.991226 5.848471 4.863948 2.123785 43 H 2.442464 6.800096 11.063085 6.058325 6.587001 44 H 7.925155 5.990410 6.566547 4.655566 3.121599 45 H 4.421187 8.664685 12.603354 6.928208 7.921628 46 H 4.892586 7.453035 10.082599 3.979354 6.236238 47 H 6.760155 10.823937 14.448683 8.405871 9.670259 48 H 7.097969 9.901927 12.328688 6.219842 8.365243 6 7 8 9 10 6 N 0.000000 7 N 5.204248 0.000000 8 N 7.028855 2.251474 0.000000 9 N 7.589673 10.928263 13.015645 0.000000 10 C 3.206311 2.955301 4.401960 10.344680 0.000000 11 C 2.479839 4.452474 5.824867 10.010362 1.553481 12 C 3.578672 2.420384 3.594063 10.433178 1.543458 13 C 4.636231 3.280937 4.147228 11.760785 1.526420 14 C 2.980764 5.377118 6.881304 10.012333 2.539416 15 C 1.295276 4.924651 6.456404 8.845459 2.526165 16 C 5.505435 4.074060 4.245689 12.877475 2.557936 17 C 5.434208 3.598194 4.517505 12.114002 2.540597 18 C 1.375815 6.065106 7.817164 6.845021 4.389916 19 C 6.826950 4.960160 4.705675 14.160288 3.846164 20 C 6.768997 4.565291 4.953381 13.457877 3.829750 21 C 6.083716 2.197316 1.321118 12.484985 3.520793 22 C 2.309369 6.452680 7.903001 7.752184 4.739268 23 C 7.345224 5.140301 5.021188 14.397707 4.310267 24 C 2.448551 6.839153 8.751596 5.378747 5.506121 25 C 6.509857 1.320299 1.352119 12.078684 4.057654 26 C 3.734602 7.966561 9.785673 4.820140 6.773439 27 C 2.820664 6.750683 8.845768 4.820469 5.595306 28 C 4.865378 8.866246 10.773867 3.501932 7.877979 29 C 4.202124 7.787337 9.924661 3.501710 6.886908 30 C 5.056140 8.789488 10.841457 2.586251 7.931260 31 C 6.448596 9.943029 12.020614 1.159574 9.251078 32 H 3.318618 4.916824 5.905591 10.905131 2.132806 33 H 3.018520 2.715309 4.196019 9.465850 2.150647 34 H 3.978306 3.295412 3.911179 11.034952 2.194117 35 H 2.728101 5.317585 7.084679 9.208040 2.809797 36 H 4.013432 5.452044 6.765690 10.960103 2.750839 37 H 3.219107 6.383889 7.831061 10.050982 3.485424 38 H 3.790421 2.022742 4.123668 9.717764 1.926987 39 H 5.191807 3.546972 4.890718 11.395399 2.708296 40 H 7.568831 5.763590 5.187841 15.011316 4.704377 41 H 7.498612 5.172444 5.592280 13.846228 4.699438 42 H 6.387241 3.221637 2.148650 13.042077 3.915850 43 H 3.348734 7.281981 8.627169 7.722345 5.747017 44 H 7.239863 2.096559 2.144287 12.326619 4.891220 45 H 4.094965 8.303514 9.956710 5.620073 7.044617 46 H 2.439096 6.067803 8.220633 5.636901 4.839977 47 H 5.828570 9.780572 11.619338 3.483845 8.844219 48 H 4.828670 7.987516 10.189974 3.483535 7.230785 11 12 13 14 15 11 C 0.000000 12 C 2.538276 0.000000 13 C 2.516120 2.524394 0.000000 14 C 1.526016 3.890852 3.054008 0.000000 15 C 1.500162 2.876506 3.848267 2.482253 0.000000 16 C 3.166279 3.065148 1.390058 3.838593 4.484043 17 C 3.538531 3.649035 1.392207 3.573179 4.871471 18 C 3.660007 4.401074 5.861166 4.259253 2.213813 19 C 4.436981 4.368962 2.443194 4.849792 5.816368 20 C 4.712587 4.803901 2.431752 4.633061 6.126363 21 C 4.793264 2.523243 3.432190 5.994419 5.377006 22 C 3.901931 4.473840 6.137237 4.769721 2.429266 23 C 5.049947 5.066275 2.783863 5.155739 6.497179 24 C 4.919920 5.544820 6.994128 5.289980 3.574090 25 C 5.581894 3.464060 3.998271 6.491639 6.157174 26 C 6.148155 6.642004 8.275865 6.582193 4.716049 27 C 5.193921 5.856752 7.018433 5.293081 4.109246 28 C 7.334850 7.787579 9.377965 7.640681 5.960127 29 C 6.552310 7.127279 8.284406 6.557502 5.490953 30 C 7.512505 8.004014 9.386096 7.633866 6.288032 31 C 8.884211 9.333583 10.683963 8.931739 7.696452 32 H 1.090410 2.802033 2.632181 2.152568 2.108892 33 H 2.846996 1.088497 3.443979 4.169453 2.625631 34 H 2.715794 1.085477 2.893246 4.193736 3.015362 35 H 2.153254 4.161432 3.517022 1.086995 2.720450 36 H 2.163791 4.222168 2.678622 1.088683 3.432373 37 H 2.157602 4.687470 3.994299 1.088448 2.727163 38 H 3.217883 2.428081 2.676730 3.756312 3.736717 39 H 3.718468 3.897175 2.125198 3.561222 4.885826 40 H 5.153878 5.039867 3.415772 5.640476 6.466074 41 H 5.587763 5.716840 3.414000 5.323779 6.974828 42 H 4.944722 2.859080 3.758418 6.230463 5.516979 43 H 4.933376 5.329912 7.130598 5.814581 3.485183 44 H 6.436078 4.443705 4.779872 7.212158 7.011220 45 H 6.334659 6.773253 8.533463 6.910951 4.843339 46 H 4.540148 5.301721 6.187163 4.506306 3.702327 47 H 8.272175 8.666227 10.353246 8.623797 6.853526 48 H 7.012331 7.592149 8.541512 6.864692 6.119756 16 17 18 19 20 16 C 0.000000 17 C 2.366274 0.000000 18 C 6.619035 6.743653 0.000000 19 C 1.380350 2.780327 7.973319 0.000000 20 C 2.749455 1.388173 8.081401 2.420981 0.000000 21 C 3.410946 4.182108 6.837010 4.138412 4.803953 22 C 6.631852 7.218653 1.368580 7.985830 8.492445 23 C 2.357773 2.379777 8.595397 1.383271 1.382083 24 C 7.888216 7.715408 1.466497 9.231527 9.083693 25 C 4.525841 4.135300 7.347751 5.119611 4.765890 26 C 9.090148 9.062558 2.502853 10.451076 10.430073 27 C 8.092439 7.500836 2.474474 9.379733 8.865007 28 C 10.282511 10.052039 3.768516 11.633367 11.429455 29 C 9.408333 8.663586 3.750610 10.677077 10.014751 30 C 10.429847 9.878054 4.258801 11.740743 11.245809 31 C 11.772754 11.092730 5.685458 13.067599 12.448310 32 H 2.762514 3.831069 4.305352 3.980808 4.797322 33 H 4.117830 4.453438 3.631476 5.440120 5.703983 34 H 2.948165 4.200713 4.651663 4.234451 5.202656 35 H 4.557485 3.782314 4.045259 5.572655 4.940352 36 H 3.380818 2.936854 5.318459 4.155765 3.786752 37 H 4.559820 4.568876 4.300741 5.513341 5.517288 38 H 3.949193 2.842183 4.895811 4.994588 4.150749 39 H 3.343331 1.079621 6.517607 3.859906 2.142434 40 H 2.146503 3.859162 8.638094 1.078886 3.402940 41 H 3.828933 2.159408 8.837480 3.391526 1.079593 42 H 3.353570 4.695463 7.066288 4.017767 5.210553 43 H 7.544206 8.250285 2.210310 8.889873 9.512502 44 H 5.393350 4.648210 8.085637 5.858483 5.160366 45 H 9.206132 9.448430 2.733131 10.574078 10.794112 46 H 7.339146 6.553534 2.660359 8.577773 7.901986 47 H 11.206788 11.074436 4.640878 12.568403 12.452195 48 H 9.751100 8.751546 4.615184 10.961402 10.064425 21 22 23 24 25 21 C 0.000000 22 C 6.794595 0.000000 23 C 4.761423 8.801132 0.000000 24 C 7.896998 2.531792 9.738287 0.000000 25 C 2.087192 7.657340 5.202125 8.123193 0.000000 26 C 8.912080 3.017738 11.033350 1.399114 9.211207 27 C 8.142946 3.764973 9.692628 1.398731 8.033534 28 C 9.995649 4.397476 12.129861 2.417564 10.092383 29 C 9.314021 4.943837 10.918859 2.418325 9.025786 30 C 10.182063 5.202124 12.082424 2.792497 10.011538 31 C 11.437433 6.605329 13.347376 4.219174 11.124999 32 H 4.767325 4.221242 4.829638 5.677526 5.908299 33 H 3.238241 3.781110 6.088280 4.662739 3.880067 34 H 2.642304 4.406646 5.187402 5.938130 4.126742 35 H 6.316204 4.846664 5.701288 4.826434 6.494258 36 H 5.972403 5.788614 4.296453 6.344346 6.424828 37 H 6.863797 4.692703 5.909486 5.329460 7.510084 38 H 3.744392 5.590553 5.040063 5.600091 3.221368 39 H 4.667905 7.183008 3.362953 7.319133 4.212918 40 H 4.590192 8.503090 2.156423 9.959865 5.817812 41 H 5.634971 9.354038 2.137044 9.740898 5.273589 42 H 1.077114 6.822625 4.896019 8.239070 3.143603 43 H 7.510569 1.076283 9.768501 2.937854 8.441204 44 H 3.128074 8.504518 5.727131 8.733178 1.077064 45 H 8.999962 2.719127 11.276579 2.156636 9.517274 46 H 7.567249 4.027404 8.792767 2.139492 7.355966 47 H 10.826244 5.055288 13.115519 3.397025 10.980679 48 H 9.688295 5.882220 11.070227 3.398094 9.187831 26 27 28 29 30 26 C 0.000000 27 C 2.409095 0.000000 28 C 1.381126 2.782172 0.000000 29 C 2.782993 1.382010 2.421670 0.000000 30 C 2.404924 2.404244 1.399017 1.397784 0.000000 31 C 3.708784 3.708928 2.447011 2.446682 1.426677 32 H 6.798920 6.118389 8.060082 7.492802 8.367517 33 H 5.702987 5.017577 6.813018 6.248766 7.052806 34 H 6.926389 6.457362 8.164223 7.769369 8.540769 35 H 6.178767 4.575785 7.104286 5.757545 6.927790 36 H 7.654312 6.269002 8.695237 7.498585 8.630897 37 H 6.517404 5.458548 7.590742 6.699240 7.673543 38 H 6.893384 5.306165 7.759676 6.384595 7.541390 39 H 8.694884 6.926997 9.576570 7.997730 9.270369 40 H 11.122675 10.213491 12.353344 11.538128 12.548129 41 H 11.112812 9.389150 12.037405 10.459178 11.743934 42 H 9.189204 8.638953 10.351623 9.865094 10.663640 43 H 2.908088 4.307775 4.241077 5.305478 5.281290 44 H 9.823990 8.504117 10.603853 9.388742 10.407375 45 H 1.080621 3.394007 2.125333 3.863552 3.378814 46 H 3.383140 1.079584 3.861669 2.140835 3.386959 47 H 2.140117 3.862378 1.080218 3.399824 2.152151 48 H 3.863337 2.141622 3.399978 1.080356 2.150882 31 32 33 34 35 31 C 0.000000 32 H 9.764245 0.000000 33 H 8.371117 3.318625 0.000000 34 H 9.910796 2.561178 1.772614 0.000000 35 H 8.163238 3.051395 4.246438 4.686718 0.000000 36 H 9.900104 2.502384 4.719998 4.512772 1.770725 37 H 8.970856 2.478119 4.894917 4.821611 1.768287 38 H 8.714323 4.021780 2.545181 3.482324 3.454638 39 H 10.416920 4.278813 4.487999 4.651798 3.448862 40 H 13.901421 4.516184 6.118423 4.701594 6.455626 41 H 12.881951 5.766363 6.551580 6.204083 5.486734 42 H 11.964972 4.685947 3.630210 2.540512 6.708261 43 H 6.614181 5.154576 4.596364 5.166522 5.904796 44 H 11.433611 6.842564 4.767268 5.174722 7.103009 45 H 4.570259 6.834456 5.858500 6.893867 6.665200 46 H 4.584525 5.546378 4.580516 6.000790 3.685665 47 H 2.667771 8.937528 7.673788 8.976834 8.131866 48 H 2.667351 8.015420 6.768682 8.332144 5.953036 36 37 38 39 40 36 H 0.000000 37 H 1.767678 0.000000 38 H 3.935562 4.792843 0.000000 39 H 3.062278 4.609423 2.380732 0.000000 40 H 4.977120 6.181370 5.966349 4.938713 0.000000 41 H 4.436846 6.201845 4.705442 2.493247 4.286163 42 H 6.206875 6.988936 4.556941 5.337518 4.234201 43 H 6.830281 5.665703 6.565648 8.234461 9.341338 44 H 7.102167 8.264603 3.738221 4.568632 6.585420 45 H 7.989914 6.770194 7.381714 9.192353 11.158639 46 H 5.410915 4.802485 4.451617 5.925589 9.461369 47 H 9.690544 8.521877 8.767145 10.624951 13.251753 48 H 7.718431 7.075221 6.510494 7.982165 11.878133 41 42 43 44 45 41 H 0.000000 42 H 6.127801 0.000000 43 H 10.392917 7.469120 0.000000 44 H 5.467770 4.156336 9.292067 0.000000 45 H 11.550234 9.157839 2.244039 10.207148 0.000000 46 H 8.379007 8.122401 4.776642 7.799193 4.282110 47 H 13.082078 11.137400 4.688566 11.499722 2.448235 48 H 10.402841 10.324340 6.323715 9.442839 4.943875 46 47 48 46 H 0.000000 47 H 4.941885 0.000000 48 H 2.473587 4.291381 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900897 0.0620266 0.0603177 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3737206829 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3339047940 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125083.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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2905. Iteration 1 A*A^-1 deviation from orthogonality is 3.34D-15 for 1457 486. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 238. Iteration 1 A^-1*A deviation from orthogonality is 4.36D-15 for 1457 486. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55927188 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 0.000000631 -0.000003252 -0.000002031 2 9 0.000000394 -0.000003325 -0.000000833 3 9 0.000000107 0.000000024 -0.000000526 4 8 -0.000000224 0.000001382 0.000000641 5 7 -0.000000545 -0.000001734 0.000003013 6 7 0.000000223 0.000000143 -0.000001365 7 7 -0.000000823 -0.000000183 0.000003932 8 7 -0.000000928 -0.000002192 0.000005101 9 7 -0.000000362 0.000004815 0.000000351 10 6 0.000000015 -0.000000294 0.000000018 11 6 0.000000455 -0.000000617 -0.000001832 12 6 -0.000000154 -0.000001825 0.000001342 13 6 0.000000030 -0.000000209 -0.000000135 14 6 0.000000599 0.000001022 -0.000003092 15 6 0.000000477 -0.000001052 -0.000001757 16 6 0.000000253 -0.000001726 -0.000000535 17 6 -0.000000131 0.000001407 0.000000153 18 6 0.000000323 -0.000000680 -0.000001390 19 6 0.000000254 -0.000001692 -0.000000687 20 6 -0.000000097 0.000001513 0.000000023 21 6 -0.000000592 -0.000002857 0.000003621 22 6 0.000000524 -0.000002492 -0.000001614 23 6 0.000000087 -0.000000044 -0.000000406 24 6 0.000000185 0.000000490 -0.000000992 25 6 -0.000001104 -0.000000523 0.000005175 26 6 0.000000291 -0.000000204 -0.000001015 27 6 -0.000000004 0.000002344 -0.000000629 28 6 0.000000107 0.000000915 -0.000000803 29 6 -0.000000070 0.000003453 -0.000000166 30 6 -0.000000070 0.000002747 -0.000000318 31 6 -0.000000496 0.000003809 0.000000186 32 1 0.000000632 -0.000001804 -0.000002377 33 1 -0.000000248 -0.000001627 0.000001648 34 1 0.000000043 -0.000003155 0.000000782 35 1 0.000000405 0.000002194 -0.000002581 36 1 0.000000596 0.000001335 -0.000003184 37 1 0.000000902 0.000000724 -0.000004421 38 1 -0.000000502 0.000001432 0.000001894 39 1 -0.000000277 0.000002605 0.000000474 40 1 0.000000410 -0.000002905 -0.000001010 41 1 -0.000000239 0.000002770 0.000000242 42 1 -0.000000376 -0.000004187 0.000003068 43 1 0.000000606 -0.000003411 -0.000001670 44 1 -0.000001366 0.000000440 0.000006207 45 1 0.000000393 -0.000001635 -0.000001335 46 1 -0.000000087 0.000002869 -0.000000546 47 1 0.000000112 0.000000330 -0.000000720 48 1 -0.000000358 0.000004862 0.000000100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006207 RMS 0.000001821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000206 RMS 0.000000022 Search for a local minimum. Step number 149 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 149 DE= 2.18D-11 DEPred=-4.61D-12 R=-4.74D+00 Trust test=-4.74D+00 RLast= 2.72D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00126 0.00306 0.00344 0.00387 0.00638 Eigenvalues --- 0.00868 0.00988 0.01310 0.01502 0.01607 Eigenvalues --- 0.01813 0.01876 0.01977 0.02123 0.02134 Eigenvalues --- 0.02181 0.02187 0.02202 0.02233 0.02238 Eigenvalues --- 0.02245 0.02252 0.02256 0.02287 0.02299 Eigenvalues --- 0.02308 0.02317 0.02321 0.02335 0.02515 Eigenvalues --- 0.02547 0.02669 0.03242 0.03330 0.04063 Eigenvalues --- 0.04783 0.04960 0.05239 0.05476 0.05671 Eigenvalues --- 0.05744 0.05760 0.06049 0.06625 0.06822 Eigenvalues --- 0.07599 0.08355 0.08612 0.09401 0.12496 Eigenvalues --- 0.14582 0.15323 0.15499 0.15991 0.15997 Eigenvalues --- 0.16000 0.16004 0.16007 0.16016 0.16023 Eigenvalues --- 0.16027 0.16081 0.16112 0.16591 0.17423 Eigenvalues --- 0.18146 0.20153 0.20689 0.21856 0.22190 Eigenvalues --- 0.22417 0.22814 0.23138 0.23990 0.24125 Eigenvalues --- 0.24287 0.24739 0.24809 0.24974 0.25059 Eigenvalues --- 0.25245 0.25898 0.26757 0.27123 0.28000 Eigenvalues --- 0.28690 0.29508 0.30093 0.30839 0.32394 Eigenvalues --- 0.33315 0.33824 0.34246 0.34812 0.34972 Eigenvalues --- 0.35037 0.35059 0.35367 0.35551 0.35886 Eigenvalues --- 0.35940 0.35949 0.36000 0.36028 0.36068 Eigenvalues --- 0.36153 0.36387 0.36525 0.36555 0.37070 Eigenvalues --- 0.37583 0.41806 0.42511 0.42752 0.43109 Eigenvalues --- 0.43554 0.44859 0.45487 0.46501 0.47046 Eigenvalues --- 0.47292 0.47533 0.48047 0.48336 0.48462 Eigenvalues --- 0.48700 0.49898 0.50500 0.51439 0.52873 Eigenvalues --- 0.53526 0.53930 0.56300 0.57038 0.62000 Eigenvalues --- 0.65259 0.66775 1.28772 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-6.12789958D-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= 1.26159944D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002370 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29424 -0.00000 0.00000 0.00000 0.00000 3.29424 R2 3.23197 0.00000 0.00000 0.00000 0.00000 3.23197 R3 2.55482 -0.00000 0.00000 0.00000 0.00000 2.55482 R4 2.53272 0.00000 0.00000 0.00000 0.00000 2.53272 R5 2.65782 0.00000 0.00000 0.00000 0.00000 2.65782 R6 1.83609 0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55153 0.00000 0.00000 0.00000 0.00000 2.55153 R8 2.73095 0.00000 0.00000 0.00000 0.00000 2.73095 R9 2.53005 -0.00000 0.00000 -0.00000 -0.00000 2.53005 R10 2.44772 -0.00000 0.00000 -0.00000 -0.00000 2.44772 R11 2.59991 0.00000 0.00000 -0.00000 -0.00000 2.59991 R12 2.49500 0.00000 0.00000 0.00000 0.00000 2.49500 R13 2.49655 -0.00000 0.00000 0.00000 0.00000 2.49655 R14 2.55513 0.00000 0.00000 0.00000 0.00000 2.55513 R15 2.19128 0.00000 0.00000 0.00000 0.00000 2.19128 R16 2.93565 -0.00000 0.00000 -0.00000 -0.00000 2.93565 R17 2.91671 0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88452 0.00000 0.00000 -0.00000 -0.00000 2.88452 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83490 -0.00000 0.00000 -0.00000 -0.00000 2.83490 R21 2.06058 -0.00000 0.00000 0.00000 0.00000 2.06058 R22 2.05696 -0.00000 0.00000 -0.00000 -0.00000 2.05696 R23 2.05125 -0.00000 0.00000 0.00000 0.00000 2.05125 R24 2.62683 0.00000 0.00000 -0.00000 -0.00000 2.62683 R25 2.63089 -0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 -0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05731 -0.00000 0.00000 0.00000 0.00000 2.05731 R28 2.05687 -0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62327 -0.00000 0.00000 -0.00000 -0.00000 2.62327 R31 2.04019 -0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58624 0.00000 0.00000 0.00000 0.00000 2.58624 R33 2.77128 0.00000 0.00000 -0.00000 -0.00000 2.77128 R34 2.61400 0.00000 0.00000 -0.00000 -0.00000 2.61400 R35 2.03880 0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 -0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64394 0.00000 0.00000 -0.00000 -0.00000 2.64394 R41 2.64322 0.00000 0.00000 -0.00000 -0.00000 2.64322 R42 2.03536 0.00000 0.00000 0.00000 0.00000 2.03536 R43 2.60995 -0.00000 0.00000 0.00000 0.00000 2.60995 R44 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R45 2.61162 -0.00000 0.00000 -0.00000 -0.00000 2.61162 R46 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R47 2.64376 -0.00000 0.00000 -0.00000 -0.00000 2.64376 R48 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64143 -0.00000 0.00000 -0.00000 -0.00000 2.64143 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69603 -0.00000 0.00000 -0.00000 -0.00000 2.69603 A1 1.56030 0.00000 0.00000 -0.00000 -0.00000 1.56030 A2 1.86446 0.00000 0.00000 0.00000 0.00000 1.86446 A3 2.09305 -0.00000 0.00000 0.00000 0.00000 2.09305 A4 1.91283 -0.00000 0.00000 -0.00000 -0.00000 1.91283 A5 2.26839 0.00000 0.00000 0.00000 0.00000 2.26839 A6 1.95332 0.00000 0.00000 -0.00000 -0.00000 1.95332 A7 1.79044 0.00000 0.00000 0.00000 0.00000 1.79044 A8 1.79170 0.00000 0.00000 -0.00000 -0.00000 1.79170 A9 1.87202 -0.00000 0.00000 0.00000 0.00000 1.87202 A10 1.89700 -0.00000 0.00000 -0.00000 -0.00000 1.89700 A11 1.92941 0.00000 0.00000 -0.00000 -0.00000 1.92941 A12 1.92145 0.00000 0.00000 -0.00000 -0.00000 1.92145 A13 1.91215 -0.00000 0.00000 0.00000 0.00000 1.91215 A14 1.93090 0.00000 0.00000 0.00000 0.00000 1.93090 A15 1.93901 -0.00000 0.00000 0.00000 0.00000 1.93901 A16 1.94823 0.00000 0.00000 -0.00000 -0.00000 1.94823 A17 1.85396 0.00000 0.00000 -0.00000 -0.00000 1.85396 A18 1.92368 -0.00000 0.00000 -0.00000 -0.00000 1.92368 A19 1.91271 0.00000 0.00000 0.00000 0.00000 1.91271 A20 1.88398 -0.00000 0.00000 0.00000 0.00000 1.88398 A21 1.92838 -0.00000 0.00000 -0.00000 -0.00000 1.92838 A22 1.90165 0.00000 0.00000 -0.00000 -0.00000 1.90165 A23 1.88102 0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89118 -0.00000 0.00000 -0.00000 -0.00000 1.89118 A25 1.95426 0.00000 0.00000 0.00000 0.00000 1.95426 A26 1.90677 -0.00000 0.00000 0.00000 0.00000 1.90677 A27 2.13823 0.00000 0.00000 0.00000 0.00000 2.13823 A28 2.11114 -0.00000 0.00000 -0.00000 -0.00000 2.11114 A29 2.03381 -0.00000 0.00000 -0.00000 -0.00000 2.03381 A30 1.91715 0.00000 0.00000 -0.00000 -0.00000 1.91715 A31 1.93000 0.00000 0.00000 0.00000 0.00000 1.93000 A32 1.92166 -0.00000 0.00000 0.00000 0.00000 1.92166 A33 1.90157 -0.00000 0.00000 -0.00000 -0.00000 1.90157 A34 1.89802 -0.00000 0.00000 -0.00000 -0.00000 1.89802 A35 1.89490 -0.00000 0.00000 -0.00000 -0.00000 1.89490 A36 1.98687 0.00000 0.00000 0.00000 0.00000 1.98687 A37 2.11705 -0.00000 0.00000 0.00000 0.00000 2.11705 A38 2.17925 0.00000 0.00000 -0.00000 -0.00000 2.17925 A39 2.07531 0.00000 0.00000 -0.00000 -0.00000 2.07531 A40 2.04814 -0.00000 0.00000 -0.00000 -0.00000 2.04814 A41 2.15970 -0.00000 0.00000 0.00000 0.00000 2.15970 A42 2.12927 0.00000 0.00000 -0.00000 -0.00000 2.12927 A43 2.06000 -0.00000 0.00000 0.00000 0.00000 2.06000 A44 2.09390 -0.00000 0.00000 0.00000 0.00000 2.09390 A45 2.00005 -0.00000 0.00000 0.00000 0.00000 2.00005 A46 2.07569 0.00000 0.00000 -0.00000 -0.00000 2.07569 A47 2.20744 -0.00000 0.00000 0.00000 0.00000 2.20744 A48 2.04397 -0.00000 0.00000 -0.00000 -0.00000 2.04397 A49 2.11345 0.00000 0.00000 -0.00000 -0.00000 2.11345 A50 2.12576 0.00000 0.00000 0.00000 0.00000 2.12576 A51 2.06680 0.00000 0.00000 0.00000 0.00000 2.06680 A52 2.12230 0.00000 0.00000 0.00000 0.00000 2.12230 A53 2.09408 -0.00000 0.00000 -0.00000 -0.00000 2.09408 A54 1.92593 0.00000 0.00000 0.00000 0.00000 1.92593 A55 2.14137 -0.00000 0.00000 -0.00000 -0.00000 2.14137 A56 2.21587 -0.00000 0.00000 0.00000 0.00000 2.21587 A57 1.92422 -0.00000 0.00000 -0.00000 -0.00000 1.92422 A58 2.10744 0.00000 0.00000 0.00000 0.00000 2.10744 A59 2.25153 0.00000 0.00000 -0.00000 -0.00000 2.25153 A60 2.06725 0.00000 0.00000 0.00000 0.00000 2.06725 A61 2.08313 0.00000 0.00000 -0.00000 -0.00000 2.08313 A62 2.13281 -0.00000 0.00000 0.00000 0.00000 2.13281 A63 2.12401 0.00000 0.00000 0.00000 0.00000 2.12401 A64 2.08449 0.00000 0.00000 -0.00000 -0.00000 2.08449 A65 2.07468 -0.00000 0.00000 0.00000 0.00000 2.07468 A66 2.00367 -0.00000 0.00000 -0.00000 -0.00000 2.00367 A67 2.12316 0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15634 0.00000 0.00000 -0.00000 -0.00000 2.15634 A69 2.10856 -0.00000 0.00000 -0.00000 -0.00000 2.10856 A70 2.09971 0.00000 0.00000 -0.00000 -0.00000 2.09971 A71 2.07490 0.00000 0.00000 0.00000 0.00000 2.07490 A72 2.10904 -0.00000 0.00000 -0.00000 -0.00000 2.10904 A73 2.07365 -0.00000 0.00000 -0.00000 -0.00000 2.07365 A74 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A75 2.09042 0.00000 0.00000 -0.00000 -0.00000 2.09042 A76 2.09975 -0.00000 0.00000 -0.00000 -0.00000 2.09975 A77 2.09302 0.00000 0.00000 0.00000 0.00000 2.09302 A78 2.08988 0.00000 0.00000 -0.00000 -0.00000 2.08988 A79 2.10073 -0.00000 0.00000 0.00000 0.00000 2.10073 A80 2.09257 0.00000 0.00000 0.00000 0.00000 2.09257 A81 2.09378 0.00000 0.00000 0.00000 0.00000 2.09378 A82 2.09418 -0.00000 0.00000 -0.00000 -0.00000 2.09418 A83 2.09522 -0.00000 0.00000 -0.00000 -0.00000 2.09522 A84 3.14185 0.00000 0.00000 -0.00000 -0.00000 3.14185 A85 3.14202 -0.00000 0.00000 0.00000 0.00000 3.14202 D1 0.00567 -0.00000 0.00000 -0.00000 -0.00000 0.00567 D2 -3.13056 -0.00000 0.00000 -0.00000 -0.00000 -3.13056 D3 -0.00498 0.00000 0.00000 0.00000 0.00000 -0.00498 D4 3.13799 0.00000 0.00000 -0.00000 -0.00000 3.13798 D5 -2.88983 -0.00000 0.00000 0.00000 0.00000 -2.88983 D6 -0.81287 0.00000 0.00000 -0.00000 -0.00000 -0.81287 D7 1.30954 0.00000 0.00000 0.00000 0.00000 1.30954 D8 3.02678 -0.00000 0.00000 0.00000 0.00000 3.02678 D9 0.01445 -0.00000 0.00000 0.00000 0.00000 0.01445 D10 -1.01135 0.00000 0.00000 -0.00000 -0.00000 -1.01135 D11 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0.00000 0.00000 0.00729 D103 0.00227 -0.00000 0.00000 0.00000 0.00000 0.00227 D104 -3.13401 0.00000 0.00000 0.00000 0.00000 -3.13400 D105 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 D106 0.00048 0.00000 0.00000 -0.00000 -0.00000 0.00048 D107 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D108 -3.14141 0.00000 0.00000 -0.00000 -0.00000 -3.14141 D109 -0.00169 0.00000 0.00000 -0.00000 -0.00000 -0.00169 D110 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D111 3.13466 0.00000 0.00000 -0.00000 -0.00000 3.13466 D112 -0.00406 -0.00000 0.00000 -0.00000 -0.00000 -0.00406 D113 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D114 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14099 D115 3.13998 -0.00000 0.00000 0.00000 0.00000 3.13998 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13897 -0.00000 0.00000 -0.00000 -0.00000 3.13897 D120 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D121 0.00059 -0.00000 0.00000 0.00000 0.00000 0.00059 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D124 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000159 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-4.490190D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746896 -1.564128 2.599611 2 9 0 -3.557592 -0.955799 1.729739 3 9 0 -6.923192 -0.957238 -1.512986 4 8 0 -0.782836 0.323473 -1.210053 5 7 0 -2.190900 1.985918 0.815875 6 7 0 1.565309 -1.041174 0.233487 7 7 0 -1.983112 2.729344 -0.291921 8 7 0 -3.806825 3.454482 0.811429 9 7 0 8.667526 0.760231 -1.745548 10 6 0 -1.504054 -0.181390 -0.113202 11 6 0 -0.862954 -1.542768 0.272730 12 6 0 -1.381217 0.814035 1.059956 13 6 0 -2.968622 -0.393992 -0.487099 14 6 0 -0.774575 -2.470505 -0.935665 15 6 0 0.493555 -1.360722 0.886918 16 6 0 -3.929622 -0.773395 0.442844 17 6 0 -3.407210 -0.212910 -1.795950 18 6 0 2.658498 -0.932431 1.061725 19 6 0 -5.260531 -0.969392 0.133598 20 6 0 -4.733922 -0.399057 -2.159554 21 6 0 -3.286712 2.421446 1.449923 22 6 0 2.399192 -1.179555 2.382597 23 6 0 -5.637085 -0.774511 -1.183090 24 6 0 3.955955 -0.572925 0.480371 25 6 0 -2.977221 3.597038 -0.246712 26 6 0 5.120950 -0.527843 1.253854 27 6 0 4.037522 -0.266494 -0.881941 28 6 0 6.333100 -0.184637 0.687805 29 6 0 5.244965 0.077331 -1.459710 30 6 0 6.401459 0.120430 -0.675833 31 6 0 7.651545 0.473562 -1.265740 32 1 0 -1.516168 -1.984537 1.025820 33 1 0 -0.338947 1.115957 1.145647 34 1 0 -1.705547 0.376920 1.999105 35 1 0 -0.101743 -2.047485 -1.677225 36 1 0 -1.756316 -2.606983 -1.385987 37 1 0 -0.393781 -3.444140 -0.632759 38 1 0 -1.027180 1.259503 -1.300508 39 1 0 -2.679508 0.075271 -2.539578 40 1 0 -5.971724 -1.259382 0.891296 41 1 0 -5.066851 -0.257709 -3.176756 42 1 0 -3.654083 1.967729 2.355104 43 1 0 3.073916 -1.158348 3.220859 44 1 0 -3.099280 4.356409 -1.000717 45 1 0 5.085791 -0.767058 2.307079 46 1 0 3.137976 -0.301408 -1.477845 47 1 0 7.227715 -0.153470 1.292423 48 1 0 5.299041 0.313122 -2.512634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433437 0.000000 3 F 8.724220 4.673598 0.000000 4 O 4.518479 4.240069 6.279805 0.000000 5 N 4.941173 3.369970 6.039896 2.975022 0.000000 6 N 2.557699 5.337619 8.666709 3.075687 4.859174 7 N 5.852162 4.488471 6.283810 2.841099 1.350211 8 N 7.008595 4.511761 5.880299 4.799386 2.183554 9 N 9.328420 12.824815 15.686754 9.475593 11.223574 10 C 3.786567 2.865861 5.650521 1.406457 2.456047 11 C 2.829567 3.119051 6.344927 2.384936 3.809209 12 C 3.543312 2.884013 6.361676 2.398260 1.445155 13 C 4.970117 2.361542 4.124113 2.411447 2.822511 14 C 3.954057 4.140519 6.358362 2.807431 4.993354 15 C 1.743236 4.157656 7.805797 2.977075 4.290845 16 C 5.210252 1.351953 3.580576 3.719872 3.282699 17 C 6.197042 3.606241 3.605027 2.741955 3.624346 18 C 2.533447 6.251925 9.921619 4.310574 5.665145 19 C 6.521051 2.334063 2.340048 4.850428 4.315321 20 C 7.351626 4.101257 2.350004 4.127309 4.583476 21 C 5.785894 3.399626 5.780858 4.212642 1.338844 22 C 1.710285 5.996630 10.106030 5.029069 5.791700 23 C 7.462408 3.583536 1.340257 4.976950 4.846857 24 C 3.971362 7.626330 11.066933 5.110500 6.666639 25 C 6.971960 4.997150 6.157561 4.057040 2.084010 26 C 4.692259 8.702109 12.365320 6.453702 7.744287 27 C 4.963192 8.061127 11.000572 4.867399 6.837337 28 C 6.063305 9.975275 13.459928 7.382180 8.796948 29 C 6.277348 9.419393 12.212175 6.037989 8.007065 30 C 6.748359 10.301832 13.394346 7.206991 8.918177 31 C 8.171125 11.690198 14.646886 8.435900 10.173204 32 H 2.788372 2.391906 6.061088 3.296030 4.032848 33 H 3.236652 3.872081 7.397211 2.524756 2.072514 34 H 3.184768 2.297558 6.429508 3.339603 2.055353 35 H 4.386928 4.974140 6.909977 2.510693 5.181551 36 H 4.820644 3.959641 5.425347 3.092925 5.111928 37 H 3.909450 4.667219 7.042207 3.831389 5.900314 38 H 5.131390 4.526914 6.302543 0.971617 2.522103 39 H 6.390550 4.478974 4.486515 2.329507 3.892092 40 H 6.939097 2.573554 2.603297 5.817702 4.983201 41 H 8.298964 5.180626 2.589107 4.749576 5.407963 42 H 5.648222 2.991222 5.848472 4.863947 2.123785 43 H 2.442464 6.800101 11.063087 6.058326 6.587006 44 H 7.925161 5.990408 6.566549 4.655567 3.121599 45 H 4.421188 8.664700 12.603362 6.928222 7.921667 46 H 4.892584 7.453017 10.082582 3.979317 6.236181 47 H 6.760156 10.823947 14.448686 8.405878 9.670284 48 H 7.097967 9.901911 12.328669 6.219812 8.365192 6 7 8 9 10 6 N 0.000000 7 N 5.204243 0.000000 8 N 7.028851 2.251474 0.000000 9 N 7.589672 10.928244 13.015627 0.000000 10 C 3.206308 2.955302 4.401961 10.344672 0.000000 11 C 2.479839 4.452474 5.824867 10.010360 1.553481 12 C 3.578669 2.420384 3.594064 10.433168 1.543458 13 C 4.636229 3.280937 4.147229 11.760776 1.526420 14 C 2.980765 5.377118 6.881304 10.012333 2.539416 15 C 1.295276 4.924650 6.456404 8.845457 2.526164 16 C 5.505434 4.074059 4.245689 12.877469 2.557936 17 C 5.434204 3.598195 4.517508 12.113991 2.540597 18 C 1.375815 6.065105 7.817163 6.845020 4.389915 19 C 6.826949 4.960160 4.705675 14.160281 3.846164 20 C 6.768993 4.565293 4.953384 13.457866 3.829750 21 C 6.083713 2.197315 1.321118 12.484970 3.520793 22 C 2.309370 6.452684 7.903006 7.752184 4.739270 23 C 7.345222 5.140301 5.021189 14.397697 4.310267 24 C 2.448550 6.839147 8.751591 5.378747 5.506117 25 C 6.509852 1.320299 1.352119 12.078664 4.057655 26 C 3.734601 7.966579 9.785694 4.820140 6.773444 27 C 2.820664 6.750644 8.845729 4.820468 5.595289 28 C 4.865377 8.866258 10.773882 3.501932 7.877982 29 C 4.202123 7.787298 9.924622 3.501710 6.886892 30 C 5.056138 8.789474 10.841444 2.586251 7.931254 31 C 6.448595 9.943012 12.020597 1.159574 9.251070 32 H 3.318618 4.916824 5.905590 10.905130 2.132806 33 H 3.018516 2.715308 4.196019 9.465839 2.150647 34 H 3.978303 3.295412 3.911180 11.034944 2.194117 35 H 2.728102 5.317585 7.084678 9.208040 2.809796 36 H 4.013433 5.452045 6.765691 10.960104 2.750840 37 H 3.219109 6.383889 7.831061 10.050986 3.485424 38 H 3.790416 2.022742 4.123668 9.717749 1.926987 39 H 5.191802 3.546975 4.890722 11.395386 2.708296 40 H 7.568830 5.763589 5.187840 15.011310 4.704377 41 H 7.498608 5.172446 5.592285 13.846215 4.699437 42 H 6.387238 3.221637 2.148650 13.042064 3.915849 43 H 3.348734 7.281985 8.627175 7.722345 5.747019 44 H 7.239858 2.096559 2.144287 12.326596 4.891221 45 H 4.094962 8.303555 9.956755 5.620073 7.044631 46 H 2.439097 6.067736 8.220569 5.636901 4.839949 47 H 5.828568 9.780598 11.619369 3.483845 8.844227 48 H 4.828670 7.987456 10.189913 3.483535 7.230762 11 12 13 14 15 11 C 0.000000 12 C 2.538276 0.000000 13 C 2.516120 2.524394 0.000000 14 C 1.526016 3.890852 3.054008 0.000000 15 C 1.500162 2.876506 3.848267 2.482253 0.000000 16 C 3.166279 3.065147 1.390058 3.838593 4.484044 17 C 3.538530 3.649036 1.392207 3.573177 4.871470 18 C 3.660007 4.401073 5.861165 4.259252 2.213813 19 C 4.436981 4.368962 2.443194 4.849791 5.816369 20 C 4.712586 4.803902 2.431752 4.633059 6.126362 21 C 4.793264 2.523243 3.432190 5.994419 5.377006 22 C 3.901931 4.473844 6.137239 4.769719 2.429266 23 C 5.049946 5.066276 2.783863 5.155737 6.497179 24 C 4.919919 5.544816 6.994125 5.289980 3.574090 25 C 5.581895 3.464060 3.998272 6.491640 6.157174 26 C 6.148153 6.642019 8.275869 6.582184 4.716048 27 C 5.193920 5.856726 7.018419 5.293092 4.109245 28 C 7.334849 7.787588 9.377967 7.640673 5.960126 29 C 6.552309 7.127254 8.284391 6.557511 5.490953 30 C 7.512503 8.004005 9.386089 7.633867 6.288031 31 C 8.884209 9.333573 10.683954 8.931740 7.696451 32 H 1.090410 2.802032 2.632182 2.152568 2.108892 33 H 2.846996 1.088497 3.443979 4.169453 2.625631 34 H 2.715794 1.085477 2.893246 4.193736 3.015363 35 H 2.153254 4.161432 3.517021 1.086995 2.720450 36 H 2.163791 4.222168 2.678622 1.088683 3.432373 37 H 2.157602 4.687469 3.994299 1.088449 2.727162 38 H 3.217883 2.428081 2.676730 3.756313 3.736716 39 H 3.718466 3.897176 2.125198 3.561220 4.885824 40 H 5.153878 5.039867 3.415772 5.640476 6.466075 41 H 5.587761 5.716840 3.414000 5.323776 6.974826 42 H 4.944722 2.859080 3.758418 6.230462 5.516979 43 H 4.933376 5.329917 7.130600 5.814580 3.485183 44 H 6.436078 4.443706 4.779873 7.212159 7.011220 45 H 6.334656 6.773283 8.533474 6.910934 4.843338 46 H 4.540147 5.301676 6.187140 4.506329 3.702326 47 H 8.272173 8.666246 10.353252 8.623785 6.853525 48 H 7.012330 7.592112 8.541490 6.864708 6.119755 16 17 18 19 20 16 C 0.000000 17 C 2.366274 0.000000 18 C 6.619036 6.743651 0.000000 19 C 1.380351 2.780327 7.973319 0.000000 20 C 2.749455 1.388173 8.081398 2.420981 0.000000 21 C 3.410945 4.182109 6.837010 4.138412 4.803955 22 C 6.631855 7.218654 1.368581 7.985833 8.492446 23 C 2.357773 2.379777 8.595396 1.383271 1.382083 24 C 7.888214 7.715403 1.466497 9.231526 9.083689 25 C 4.525841 4.135303 7.347749 5.119611 4.765893 26 C 9.090153 9.062560 2.502853 10.451081 10.430074 27 C 8.092428 7.500821 2.474473 9.379722 8.864992 28 C 10.282514 10.052038 3.768516 11.633369 11.429453 29 C 9.408321 8.663569 3.750609 10.677065 10.014735 30 C 10.429842 9.878044 4.258801 11.740737 11.245799 31 C 11.772748 11.092719 5.685458 13.067593 12.448299 32 H 2.762515 3.831069 4.305352 3.980809 4.797322 33 H 4.117830 4.453438 3.631475 5.440120 5.703983 34 H 2.948166 4.200714 4.651663 4.234452 5.202657 35 H 4.557484 3.782311 4.045259 5.572653 4.940348 36 H 3.380818 2.936853 5.318459 4.155764 3.786751 37 H 4.559821 4.568874 4.300740 5.513342 5.517287 38 H 3.949193 2.842183 4.895809 4.994587 4.150750 39 H 3.343331 1.079621 6.517604 3.859906 2.142434 40 H 2.146503 3.859162 8.638094 1.078886 3.402940 41 H 3.828933 2.159408 8.837477 3.391526 1.079593 42 H 3.353568 4.695464 7.066289 4.017766 5.210554 43 H 7.544210 8.250286 2.210310 8.889877 9.512503 44 H 5.393349 4.648213 8.085635 5.858483 5.160370 45 H 9.206144 9.448438 2.733131 10.574088 10.794119 46 H 7.339126 6.553509 2.660359 8.577755 7.901965 47 H 11.206795 11.074439 4.640878 12.568409 12.452197 48 H 9.751082 8.751523 4.615183 10.961385 10.064403 21 22 23 24 25 21 C 0.000000 22 C 6.794601 0.000000 23 C 4.761423 8.801133 0.000000 24 C 7.896994 2.531793 9.738284 0.000000 25 C 2.087192 7.657345 5.202127 8.123187 0.000000 26 C 8.912100 3.017740 11.033352 1.399114 9.211228 27 C 8.142912 3.764972 9.692616 1.398731 8.033493 28 C 9.995663 4.397478 12.129861 2.417563 10.092396 29 C 9.313987 4.943836 10.918845 2.418325 9.025744 30 C 10.182052 5.202124 12.082416 2.792497 10.011523 31 C 11.437419 6.605329 13.347367 4.219173 11.124980 32 H 4.767324 4.221243 4.829639 5.677526 5.908299 33 H 3.238241 3.781115 6.088280 4.662735 3.880066 34 H 2.642304 4.406650 5.187404 5.938128 4.126743 35 H 6.316204 4.846662 5.701285 4.826434 6.494257 36 H 5.972403 5.788612 4.296451 6.344346 6.424829 37 H 6.863797 4.692699 5.909486 5.329460 7.510085 38 H 3.744392 5.590554 5.040063 5.600086 3.221369 39 H 4.667907 7.183008 3.362953 7.319127 4.212922 40 H 4.590190 8.503093 2.156423 9.959864 5.817811 41 H 5.634973 9.354038 2.137044 9.740892 5.273593 42 H 1.077114 6.822631 4.896019 8.239067 3.143603 43 H 7.510575 1.076283 9.768503 2.937854 8.441209 44 H 3.128074 8.504522 5.727133 8.733172 1.077064 45 H 9.000005 2.719130 11.276587 2.156635 9.517318 46 H 7.567192 4.027401 8.792748 2.139491 7.355897 47 H 10.826272 5.055290 13.115523 3.397025 10.980709 48 H 9.688243 5.882219 11.070208 3.398094 9.187765 26 27 28 29 30 26 C 0.000000 27 C 2.409096 0.000000 28 C 1.381126 2.782172 0.000000 29 C 2.782993 1.382010 2.421670 0.000000 30 C 2.404923 2.404244 1.399017 1.397783 0.000000 31 C 3.708784 3.708928 2.447011 2.446681 1.426677 32 H 6.798918 6.118390 8.060081 7.492802 8.367517 33 H 5.703005 5.017546 6.813030 6.248737 7.052797 34 H 6.926403 6.457340 8.164233 7.769349 8.540763 35 H 6.178758 4.575797 7.104278 5.757555 6.927790 36 H 7.654304 6.269012 8.695230 7.498594 8.630897 37 H 6.517389 5.458569 7.590730 6.699259 7.673546 38 H 6.893393 5.306135 7.759681 6.384566 7.541378 39 H 8.694885 6.926980 9.576568 7.997712 9.270358 40 H 11.122680 10.213481 12.353347 11.538118 12.548125 41 H 11.112811 9.389135 12.037402 10.459161 11.743924 42 H 9.189224 8.638923 10.351637 9.865063 10.663631 43 H 2.908091 4.307773 4.241079 5.305477 5.281290 44 H 9.824010 8.504074 10.603866 9.388695 10.407358 45 H 1.080621 3.394007 2.125334 3.863552 3.378814 46 H 3.383140 1.079585 3.861669 2.140835 3.386959 47 H 2.140117 3.862378 1.080218 3.399824 2.152151 48 H 3.863337 2.141622 3.399978 1.080356 2.150882 31 32 33 34 35 31 C 0.000000 32 H 9.764244 0.000000 33 H 8.371107 3.318625 0.000000 34 H 9.910788 2.561177 1.772614 0.000000 35 H 8.163239 3.051395 4.246438 4.686718 0.000000 36 H 9.900104 2.502384 4.719998 4.512772 1.770725 37 H 8.970860 2.478119 4.894917 4.821611 1.768287 38 H 8.714308 4.021780 2.545181 3.482324 3.454638 39 H 10.416907 4.278813 4.487999 4.651800 3.448858 40 H 13.901416 4.516185 6.118423 4.701595 6.455625 41 H 12.881938 5.766363 6.551580 6.204084 5.486729 42 H 11.964960 4.685946 3.630210 2.540512 6.708259 43 H 6.614181 5.154577 4.596369 5.166527 5.904795 44 H 11.433589 6.842565 4.767268 5.174722 7.103010 45 H 4.570259 6.834452 5.858537 6.893896 6.665184 46 H 4.584525 5.546380 4.580463 6.000753 3.685691 47 H 2.667770 8.937526 7.673810 8.976852 8.131854 48 H 2.667350 8.015421 6.768639 8.332113 5.953053 36 37 38 39 40 36 H 0.000000 37 H 1.767678 0.000000 38 H 3.935564 4.792843 0.000000 39 H 3.062277 4.609421 2.380733 0.000000 40 H 4.977120 6.181372 5.966348 4.938713 0.000000 41 H 4.436844 6.201842 4.705442 2.493247 4.286163 42 H 6.206874 6.988935 4.556941 5.337519 4.234199 43 H 6.830280 5.665699 6.565650 8.234461 9.341343 44 H 7.102169 8.264603 3.738221 4.568637 6.585420 45 H 7.989899 6.770164 7.381737 9.192359 11.158650 46 H 5.410934 4.802525 4.451564 5.925562 9.461353 47 H 9.690532 8.521857 8.767158 10.624953 13.251760 48 H 7.718446 7.075251 6.510450 7.982139 11.878117 41 42 43 44 45 41 H 0.000000 42 H 6.127803 0.000000 43 H 10.392917 7.469127 0.000000 44 H 5.467775 4.156336 9.292071 0.000000 45 H 11.550239 9.157880 2.244046 10.207194 0.000000 46 H 8.378986 8.122350 4.776638 7.799120 4.282110 47 H 13.082079 11.137428 4.688570 11.499752 2.448235 48 H 10.402818 10.324293 6.323713 9.442767 4.943875 46 47 48 46 H 0.000000 47 H 4.941886 0.000000 48 H 2.473588 4.291381 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900893 0.0620267 0.0603178 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3740275648 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3342116737 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125083.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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3632. Iteration 1 A*A^-1 deviation from orthogonality is 3.62D-15 for 1457 486. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2669. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2881 1145. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55927188 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 0.000000674 -0.000003404 -0.000002067 2 9 0.000000409 -0.000003330 -0.000000835 3 9 0.000000156 0.000000030 -0.000000499 4 8 -0.000000196 0.000001351 0.000000624 5 7 -0.000000490 -0.000001688 0.000002936 6 7 0.000000402 0.000000058 -0.000001350 7 7 -0.000000740 -0.000000119 0.000003861 8 7 -0.000000892 -0.000002223 0.000005064 9 7 -0.000000477 0.000004824 0.000000395 10 6 0.000000045 -0.000000297 -0.000000032 11 6 0.000000384 -0.000000542 -0.000001831 12 6 -0.000000187 -0.000001788 0.000001323 13 6 0.000000031 -0.000000204 -0.000000145 14 6 0.000000599 0.000000968 -0.000003118 15 6 0.000000384 -0.000000944 -0.000001669 16 6 0.000000143 -0.000001766 -0.000000489 17 6 -0.000000131 0.000001413 0.000000131 18 6 0.000000327 -0.000000690 -0.000001324 19 6 0.000000339 -0.000001682 -0.000000667 20 6 -0.000000153 0.000001501 0.000000045 21 6 -0.000000700 -0.000002822 0.000003693 22 6 0.000000560 -0.000002368 -0.000001683 23 6 0.000000048 -0.000000041 -0.000000469 24 6 0.000000224 0.000000460 -0.000000935 25 6 -0.000001138 -0.000000615 0.000005279 26 6 0.000000155 -0.000000195 -0.000001054 27 6 -0.000000072 0.000002295 -0.000000592 28 6 0.000000024 0.000000855 -0.000000410 29 6 -0.000000384 0.000003398 -0.000000322 30 6 -0.000000209 0.000002741 -0.000000288 31 6 0.000000097 0.000003895 -0.000000078 32 1 0.000000631 -0.000001814 -0.000002386 33 1 -0.000000242 -0.000001622 0.000001660 34 1 0.000000022 -0.000003165 0.000000776 35 1 0.000000416 0.000002209 -0.000002581 36 1 0.000000591 0.000001340 -0.000003181 37 1 0.000000897 0.000000731 -0.000004416 38 1 -0.000000529 0.000001444 0.000001917 39 1 -0.000000271 0.000002613 0.000000480 40 1 0.000000406 -0.000002907 -0.000001020 41 1 -0.000000239 0.000002779 0.000000238 42 1 -0.000000385 -0.000004182 0.000003108 43 1 0.000000580 -0.000003389 -0.000001705 44 1 -0.000001343 0.000000413 0.000006215 45 1 0.000000405 -0.000001576 -0.000001357 46 1 -0.000000029 0.000002830 -0.000000546 47 1 0.000000166 0.000000392 -0.000000711 48 1 -0.000000309 0.000004836 0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006215 RMS 0.000001820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000326 RMS 0.000000061 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= -2.82D-11 DEPred=-4.49D-12 R= 6.28D+00 Trust test= 6.28D+00 RLast= 7.55D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00126 0.00306 0.00344 0.00387 0.00638 Eigenvalues --- 0.00868 0.00988 0.01310 0.01502 0.01607 Eigenvalues --- 0.01813 0.01876 0.01977 0.02123 0.02134 Eigenvalues --- 0.02181 0.02187 0.02202 0.02233 0.02238 Eigenvalues --- 0.02245 0.02252 0.02256 0.02287 0.02299 Eigenvalues --- 0.02308 0.02317 0.02321 0.02335 0.02515 Eigenvalues --- 0.02547 0.02669 0.03242 0.03330 0.04063 Eigenvalues --- 0.04783 0.04960 0.05239 0.05476 0.05671 Eigenvalues --- 0.05744 0.05760 0.06049 0.06625 0.06822 Eigenvalues --- 0.07599 0.08355 0.08612 0.09401 0.12496 Eigenvalues --- 0.14582 0.15323 0.15499 0.15991 0.15997 Eigenvalues --- 0.16000 0.16004 0.16007 0.16016 0.16023 Eigenvalues --- 0.16027 0.16081 0.16112 0.16591 0.17423 Eigenvalues --- 0.18146 0.20153 0.20689 0.21856 0.22190 Eigenvalues --- 0.22417 0.22814 0.23138 0.23990 0.24125 Eigenvalues --- 0.24287 0.24739 0.24809 0.24974 0.25059 Eigenvalues --- 0.25245 0.25898 0.26757 0.27123 0.28000 Eigenvalues --- 0.28690 0.29508 0.30093 0.30839 0.32394 Eigenvalues --- 0.33315 0.33824 0.34246 0.34812 0.34972 Eigenvalues --- 0.35037 0.35059 0.35367 0.35551 0.35886 Eigenvalues --- 0.35940 0.35949 0.36000 0.36028 0.36068 Eigenvalues --- 0.36153 0.36387 0.36525 0.36555 0.37070 Eigenvalues --- 0.37583 0.41806 0.42511 0.42752 0.43109 Eigenvalues --- 0.43554 0.44859 0.45487 0.46501 0.47046 Eigenvalues --- 0.47292 0.47533 0.48047 0.48336 0.48462 Eigenvalues --- 0.48700 0.49898 0.50500 0.51439 0.52873 Eigenvalues --- 0.53526 0.53930 0.56300 0.57038 0.62000 Eigenvalues --- 0.65259 0.66775 1.28772 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-8.33331469D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.19864 0.80136 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001886 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29424 -0.00000 -0.00000 -0.00000 -0.00000 3.29424 R2 3.23197 0.00000 -0.00000 0.00000 -0.00000 3.23197 R3 2.55482 -0.00000 -0.00000 -0.00000 -0.00000 2.55482 R4 2.53272 -0.00000 -0.00000 -0.00000 -0.00000 2.53272 R5 2.65782 -0.00000 -0.00000 0.00000 -0.00000 2.65782 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55153 0.00000 -0.00000 0.00000 -0.00000 2.55153 R8 2.73095 -0.00000 -0.00000 0.00000 -0.00000 2.73095 R9 2.53005 0.00000 0.00000 -0.00000 0.00000 2.53005 R10 2.44772 0.00000 0.00000 -0.00000 0.00000 2.44772 R11 2.59991 -0.00000 0.00000 -0.00000 0.00000 2.59991 R12 2.49500 -0.00000 -0.00000 0.00000 0.00000 2.49500 R13 2.49655 -0.00000 -0.00000 -0.00000 -0.00000 2.49655 R14 2.55513 -0.00000 -0.00000 -0.00000 -0.00000 2.55513 R15 2.19128 -0.00000 -0.00000 0.00000 -0.00000 2.19128 R16 2.93565 0.00000 0.00000 -0.00000 0.00000 2.93565 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88452 0.00000 0.00000 0.00000 0.00000 2.88452 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83490 0.00000 0.00000 0.00000 0.00000 2.83490 R21 2.06058 -0.00000 -0.00000 0.00000 -0.00000 2.06058 R22 2.05696 0.00000 0.00000 0.00000 0.00000 2.05696 R23 2.05125 0.00000 -0.00000 -0.00000 -0.00000 2.05125 R24 2.62683 0.00000 0.00000 0.00000 0.00000 2.62683 R25 2.63089 0.00000 -0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 0.00000 -0.00000 -0.00000 -0.00000 2.05412 R27 2.05731 0.00000 -0.00000 0.00000 0.00000 2.05731 R28 2.05687 -0.00000 -0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 -0.00000 -0.00000 -0.00000 2.60848 R30 2.62327 0.00000 0.00000 0.00000 0.00000 2.62327 R31 2.04019 0.00000 -0.00000 -0.00000 -0.00000 2.04019 R32 2.58624 -0.00000 -0.00000 0.00000 0.00000 2.58624 R33 2.77128 -0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61400 0.00000 0.00000 0.00000 0.00000 2.61400 R35 2.03880 -0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 -0.00000 -0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 0.00000 0.00000 -0.00000 0.00000 2.04013 R38 2.03545 0.00000 0.00000 -0.00000 0.00000 2.03545 R39 2.03388 -0.00000 -0.00000 0.00000 -0.00000 2.03388 R40 2.64394 -0.00000 0.00000 0.00000 0.00000 2.64394 R41 2.64322 0.00000 0.00000 0.00000 0.00000 2.64322 R42 2.03536 -0.00000 -0.00000 -0.00000 -0.00000 2.03536 R43 2.60995 -0.00000 -0.00000 -0.00000 -0.00000 2.60995 R44 2.04208 -0.00000 -0.00000 0.00000 -0.00000 2.04208 R45 2.61162 0.00000 0.00000 -0.00000 0.00000 2.61162 R46 2.04012 -0.00000 -0.00000 0.00000 -0.00000 2.04012 R47 2.64376 0.00000 0.00000 -0.00000 0.00000 2.64376 R48 2.04132 0.00000 0.00000 -0.00000 0.00000 2.04132 R49 2.64143 0.00000 0.00000 -0.00000 0.00000 2.64143 R50 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Maximum Force 0.000000 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=-2.539850D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746895 -1.564130 2.599604 2 9 0 -3.557590 -0.955808 1.729736 3 9 0 -6.923194 -0.957234 -1.512983 4 8 0 -0.782839 0.323479 -1.210053 5 7 0 -2.190902 1.985917 0.815882 6 7 0 1.565310 -1.041174 0.233482 7 7 0 -1.983116 2.729345 -0.291913 8 7 0 -3.806827 3.454479 0.811443 9 7 0 8.667533 0.760221 -1.745544 10 6 0 -1.504055 -0.181388 -0.113204 11 6 0 -0.862954 -1.542767 0.272723 12 6 0 -1.381218 0.814033 1.059958 13 6 0 -2.968623 -0.393990 -0.487100 14 6 0 -0.774574 -2.470500 -0.935676 15 6 0 0.493555 -1.360723 0.886912 16 6 0 -3.929622 -0.773398 0.442843 17 6 0 -3.407213 -0.212903 -1.795949 18 6 0 2.658498 -0.932430 1.061721 19 6 0 -5.260531 -0.969394 0.133598 20 6 0 -4.733926 -0.399049 -2.159553 21 6 0 -3.286713 2.421442 1.449933 22 6 0 2.399191 -1.179554 2.382593 23 6 0 -5.637087 -0.774508 -1.183089 24 6 0 3.955956 -0.572925 0.480369 25 6 0 -2.977226 3.597038 -0.246699 26 6 0 5.120944 -0.527810 1.253861 27 6 0 4.037532 -0.266529 -0.881950 28 6 0 6.333095 -0.184606 0.687814 29 6 0 5.244977 0.077293 -1.459718 30 6 0 6.401463 0.120425 -0.675832 31 6 0 7.651551 0.473554 -1.265737 32 1 0 -1.516167 -1.984540 1.025812 33 1 0 -0.338948 1.115954 1.145649 34 1 0 -1.705547 0.376914 1.999105 35 1 0 -0.101742 -2.047477 -1.677233 36 1 0 -1.756315 -2.606976 -1.385999 37 1 0 -0.393781 -3.444136 -0.632773 38 1 0 -1.027183 1.259509 -1.300506 39 1 0 -2.679512 0.075282 -2.539577 40 1 0 -5.971723 -1.259388 0.891296 41 1 0 -5.066856 -0.257696 -3.176754 42 1 0 -3.654081 1.967722 2.355114 43 1 0 3.073914 -1.158349 3.220856 44 1 0 -3.099286 4.356411 -1.000701 45 1 0 5.085778 -0.766994 2.307093 46 1 0 3.137993 -0.301469 -1.477862 47 1 0 7.227704 -0.153412 1.292439 48 1 0 5.299060 0.313056 -2.512648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433432 0.000000 3 F 8.724217 4.673598 0.000000 4 O 4.518478 4.240069 6.279805 0.000000 5 N 4.941168 3.369971 6.039896 2.975022 0.000000 6 N 2.557699 5.337619 8.666711 3.075691 4.859176 7 N 5.852158 4.488472 6.283809 2.841099 1.350211 8 N 7.008590 4.511763 5.880299 4.799387 2.183554 9 N 9.328420 12.824818 15.686762 9.475601 11.223584 10 C 3.786565 2.865861 5.650521 1.406457 2.456048 11 C 2.829567 3.119051 6.344927 2.384936 3.809210 12 C 3.543308 2.884014 6.361675 2.398260 1.445155 13 C 4.970115 2.361542 4.124113 2.411447 2.822511 14 C 3.954059 4.140519 6.358364 2.807431 4.993354 15 C 1.743236 4.157655 7.805797 2.977076 4.290845 16 C 5.210248 1.351953 3.580576 3.719872 3.282700 17 C 6.197041 3.606241 3.605027 2.741955 3.624345 18 C 2.533447 6.251923 9.921620 4.310576 5.665145 19 C 6.521048 2.334063 2.340048 4.850428 4.315321 20 C 7.351624 4.101257 2.350004 4.127309 4.583475 21 C 5.785889 3.399629 5.780858 4.212643 1.338844 22 C 1.710285 5.996626 10.106028 5.029068 5.791696 23 C 7.462406 3.583536 1.340257 4.976950 4.846857 24 C 3.971362 7.626330 11.066936 5.110504 6.666641 25 C 6.971956 4.997151 6.157560 4.057041 2.084010 26 C 4.692258 8.702103 12.365318 6.453698 7.744271 27 C 4.963193 8.061135 11.000581 4.867416 6.837363 28 C 6.063305 9.975270 13.459928 7.382179 8.796937 29 C 6.277349 9.419401 12.212185 6.038005 8.007090 30 C 6.748359 10.301834 13.394352 7.206998 8.918184 31 C 8.171126 11.690200 14.646893 8.435909 10.173213 32 H 2.788372 2.391905 6.061087 3.296030 4.032848 33 H 3.236648 3.872081 7.397211 2.524756 2.072514 34 H 3.184764 2.297558 6.429507 3.339602 2.055353 35 H 4.386929 4.974141 6.909980 2.510693 5.181552 36 H 4.820645 3.959641 5.425349 3.092923 5.111928 37 H 3.909453 4.667217 7.042208 3.831388 5.900315 38 H 5.131388 4.526915 6.302543 0.971617 2.522104 39 H 6.390550 4.478974 4.486515 2.329508 3.892091 40 H 6.939093 2.573554 2.603296 5.817702 4.983202 41 H 8.298962 5.180626 2.589107 4.749577 5.407962 42 H 5.648216 2.991226 5.848474 4.863948 2.123785 43 H 2.442464 6.800096 11.063085 6.058326 6.587002 44 H 7.925157 5.990409 6.566547 4.655567 3.121599 45 H 4.421187 8.664687 12.603356 6.928211 7.921635 46 H 4.892585 7.453031 10.082596 3.979347 6.236226 47 H 6.760155 10.823939 14.448683 8.405872 9.670262 48 H 7.097968 9.901924 12.328684 6.219835 8.365232 6 7 8 9 10 6 N 0.000000 7 N 5.204247 0.000000 8 N 7.028854 2.251474 0.000000 9 N 7.589673 10.928257 13.015639 0.000000 10 C 3.206310 2.955301 4.401961 10.344678 0.000000 11 C 2.479839 4.452474 5.824867 10.010361 1.553481 12 C 3.578671 2.420384 3.594063 10.433174 1.543458 13 C 4.636231 3.280937 4.147229 11.760783 1.526420 14 C 2.980764 5.377118 6.881305 10.012333 2.539416 15 C 1.295276 4.924651 6.456404 8.845458 2.526165 16 C 5.505435 4.074059 4.245690 12.877474 2.557936 17 C 5.434207 3.598194 4.517507 12.114000 2.540597 18 C 1.375815 6.065106 7.817163 6.845021 4.389916 19 C 6.826950 4.960159 4.705675 14.160286 3.846164 20 C 6.768996 4.565291 4.953384 13.457875 3.829750 21 C 6.083715 2.197316 1.321118 12.484979 3.520794 22 C 2.309370 6.452681 7.903001 7.752184 4.739269 23 C 7.345224 5.140300 5.021189 14.397705 4.310267 24 C 2.448551 6.839151 8.751594 5.378747 5.506120 25 C 6.509855 1.320299 1.352119 12.078678 4.057654 26 C 3.734602 7.966564 9.785675 4.820140 6.773440 27 C 2.820664 6.750675 8.845759 4.820468 5.595302 28 C 4.865378 8.866248 10.773868 3.501932 7.877980 29 C 4.202124 7.787328 9.924652 3.501710 6.886904 30 C 5.056139 8.789484 10.841452 2.586251 7.931259 31 C 6.448596 9.943025 12.020608 1.159574 9.251076 32 H 3.318618 4.916824 5.905591 10.905130 2.132806 33 H 3.018518 2.715309 4.196019 9.465846 2.150647 34 H 3.978304 3.295412 3.911179 11.034949 2.194117 35 H 2.728101 5.317585 7.084679 9.208040 2.809797 36 H 4.013433 5.452044 6.765692 10.960104 2.750839 37 H 3.219108 6.383889 7.831061 10.050984 3.485424 38 H 3.790420 2.022742 4.123668 9.717760 1.926987 39 H 5.191806 3.546973 4.890721 11.395396 2.708296 40 H 7.568831 5.763589 5.187841 15.011314 4.704377 41 H 7.498611 5.172444 5.592283 13.846225 4.699438 42 H 6.387239 3.221637 2.148650 13.042072 3.915850 43 H 3.348734 7.281982 8.627169 7.722345 5.747017 44 H 7.239861 2.096559 2.144287 12.326613 4.891220 45 H 4.094964 8.303522 9.956717 5.620073 7.044620 46 H 2.439096 6.067789 8.220619 5.636901 4.839971 47 H 5.828569 9.780576 11.619342 3.483845 8.844220 48 H 4.828670 7.987503 10.189960 3.483534 7.230780 11 12 13 14 15 11 C 0.000000 12 C 2.538276 0.000000 13 C 2.516120 2.524394 0.000000 14 C 1.526016 3.890852 3.054008 0.000000 15 C 1.500162 2.876505 3.848267 2.482253 0.000000 16 C 3.166279 3.065148 1.390058 3.838593 4.484043 17 C 3.538530 3.649035 1.392207 3.573179 4.871471 18 C 3.660007 4.401073 5.861165 4.259253 2.213813 19 C 4.436981 4.368962 2.443194 4.849792 5.816368 20 C 4.712587 4.803901 2.431752 4.633060 6.126363 21 C 4.793264 2.523243 3.432191 5.994419 5.377006 22 C 3.901931 4.473840 6.137237 4.769720 2.429266 23 C 5.049947 5.066276 2.783863 5.155739 6.497179 24 C 4.919920 5.544818 6.994128 5.289980 3.574090 25 C 5.581894 3.464060 3.998271 6.491640 6.157174 26 C 6.148155 6.642006 8.275865 6.582191 4.716049 27 C 5.193921 5.856746 7.018430 5.293084 4.109246 28 C 7.334850 7.787580 9.377965 7.640680 5.960127 29 C 6.552310 7.127273 8.284403 6.557504 5.490953 30 C 7.512505 8.004011 9.386094 7.633867 6.288032 31 C 8.884211 9.333579 10.683961 8.931740 7.696452 32 H 1.090410 2.802033 2.632181 2.152568 2.108892 33 H 2.846996 1.088497 3.443979 4.169453 2.625631 34 H 2.715794 1.085477 2.893246 4.193736 3.015362 35 H 2.153254 4.161432 3.517022 1.086995 2.720450 36 H 2.163791 4.222168 2.678622 1.088683 3.432373 37 H 2.157602 4.687469 3.994299 1.088448 2.727162 38 H 3.217883 2.428081 2.676730 3.756312 3.736717 39 H 3.718467 3.897175 2.125198 3.561221 4.885826 40 H 5.153878 5.039867 3.415772 5.640477 6.466074 41 H 5.587762 5.716840 3.414000 5.323779 6.974828 42 H 4.944723 2.859080 3.758420 6.230464 5.516979 43 H 4.933376 5.329913 7.130599 5.814581 3.485183 44 H 6.436078 4.443706 4.779872 7.212159 7.011221 45 H 6.334658 6.773258 8.533465 6.910948 4.843339 46 H 4.540148 5.301711 6.187158 4.506311 3.702326 47 H 8.272175 8.666230 10.353247 8.623795 6.853525 48 H 7.012331 7.592141 8.541507 6.864696 6.119756 16 17 18 19 20 16 C 0.000000 17 C 2.366274 0.000000 18 C 6.619035 6.743653 0.000000 19 C 1.380350 2.780327 7.973318 0.000000 20 C 2.749455 1.388173 8.081400 2.420981 0.000000 21 C 3.410947 4.182110 6.837009 4.138413 4.803955 22 C 6.631852 7.218654 1.368581 7.985831 8.492445 23 C 2.357773 2.379777 8.595397 1.383271 1.382083 24 C 7.888215 7.715407 1.466497 9.231527 9.083693 25 C 4.525841 4.135301 7.347750 5.119611 4.765891 26 C 9.090149 9.062559 2.502853 10.451077 10.430073 27 C 8.092437 7.500833 2.474474 9.379730 8.865004 28 C 10.282512 10.052039 3.768516 11.633367 11.429454 29 C 9.408330 8.663582 3.750610 10.677075 10.014748 30 C 10.429845 9.878052 4.258801 11.740741 11.245807 31 C 11.772752 11.092728 5.685458 13.067598 12.448308 32 H 2.762514 3.831069 4.305352 3.980808 4.797322 33 H 4.117830 4.453438 3.631475 5.440120 5.703983 34 H 2.948166 4.200713 4.651662 4.234452 5.202657 35 H 4.557485 3.782314 4.045259 5.572655 4.940352 36 H 3.380819 2.936854 5.318459 4.155765 3.786752 37 H 4.559821 4.568875 4.300742 5.513341 5.517288 38 H 3.949193 2.842183 4.895810 4.994587 4.150749 39 H 3.343331 1.079621 6.517606 3.859906 2.142434 40 H 2.146503 3.859162 8.638094 1.078886 3.402940 41 H 3.828933 2.159408 8.837479 3.391526 1.079593 42 H 3.353571 4.695465 7.066287 4.017769 5.210556 43 H 7.544207 8.250285 2.210310 8.889873 9.512502 44 H 5.393349 4.648211 8.085636 5.858483 5.160367 45 H 9.206134 9.448432 2.733131 10.574080 10.794113 46 H 7.339141 6.553529 2.660359 8.577770 7.901982 47 H 11.206789 11.074437 4.640878 12.568404 12.452195 48 H 9.751096 8.751542 4.615183 10.961399 10.064421 21 22 23 24 25 21 C 0.000000 22 C 6.794595 0.000000 23 C 4.761424 8.801132 0.000000 24 C 7.896996 2.531792 9.738286 0.000000 25 C 2.087192 7.657341 5.202125 8.123191 0.000000 26 C 8.912083 3.017738 11.033350 1.399114 9.211211 27 C 8.142937 3.764973 9.692625 1.398731 8.033525 28 C 9.995650 4.397477 12.129861 2.417563 10.092384 29 C 9.314013 4.943837 10.918856 2.418325 9.025777 30 C 10.182058 5.202124 12.082422 2.792497 10.011534 31 C 11.437427 6.605329 13.347374 4.219174 11.124994 32 H 4.767325 4.221242 4.829638 5.677526 5.908299 33 H 3.238240 3.781110 6.088280 4.662737 3.880067 34 H 2.642304 4.406646 5.187403 5.938129 4.126742 35 H 6.316205 4.846663 5.701288 4.826434 6.494258 36 H 5.972404 5.788613 4.296453 6.344347 6.424828 37 H 6.863797 4.692702 5.909486 5.329460 7.510085 38 H 3.744392 5.590553 5.040063 5.600090 3.221369 39 H 4.667906 7.183008 3.362953 7.319132 4.212920 40 H 4.590192 8.503090 2.156423 9.959865 5.817811 41 H 5.634973 9.354038 2.137044 9.740897 5.273590 42 H 1.077114 6.822625 4.896021 8.239067 3.143602 43 H 7.510569 1.076283 9.768501 2.937854 8.441204 44 H 3.128074 8.504519 5.727131 8.733177 1.077064 45 H 8.999969 2.719128 11.276580 2.156636 9.517282 46 H 7.567236 4.027403 8.792763 2.139492 7.355951 47 H 10.826248 5.055289 13.115520 3.397025 10.980684 48 H 9.688283 5.882220 11.070223 3.398094 9.187816 26 27 28 29 30 26 C 0.000000 27 C 2.409096 0.000000 28 C 1.381126 2.782172 0.000000 29 C 2.782993 1.382010 2.421670 0.000000 30 C 2.404923 2.404244 1.399017 1.397783 0.000000 31 C 3.708784 3.708928 2.447011 2.446681 1.426677 32 H 6.798920 6.118390 8.060082 7.492802 8.367517 33 H 5.702990 5.017569 6.813019 6.248758 7.052802 34 H 6.926390 6.457357 8.164224 7.769364 8.540766 35 H 6.178766 4.575788 7.104284 5.757548 6.927790 36 H 7.654311 6.269004 8.695236 7.498588 8.630898 37 H 6.517402 5.458553 7.590740 6.699245 7.673545 38 H 6.893385 5.306159 7.759676 6.384589 7.541387 39 H 8.694884 6.926994 9.576570 7.997727 9.270367 40 H 11.122676 10.213489 12.353344 11.538126 12.548128 41 H 11.112812 9.389147 12.037405 10.459175 11.743932 42 H 9.189206 8.638946 10.351623 9.865086 10.663636 43 H 2.908088 4.307775 4.241078 5.305478 5.281290 44 H 9.823993 8.504108 10.603855 9.388731 10.407370 45 H 1.080621 3.394007 2.125333 3.863552 3.378814 46 H 3.383140 1.079584 3.861669 2.140835 3.386959 47 H 2.140117 3.862378 1.080218 3.399824 2.152151 48 H 3.863337 2.141622 3.399978 1.080356 2.150882 31 32 33 34 35 31 C 0.000000 32 H 9.764245 0.000000 33 H 8.371114 3.318625 0.000000 34 H 9.910793 2.561178 1.772614 0.000000 35 H 8.163239 3.051395 4.246438 4.686718 0.000000 36 H 9.900104 2.502384 4.719998 4.512772 1.770725 37 H 8.970858 2.478119 4.894917 4.821611 1.768287 38 H 8.714319 4.021780 2.545182 3.482324 3.454638 39 H 10.416917 4.278813 4.487999 4.651799 3.448861 40 H 13.901420 4.516184 6.118423 4.701594 6.455626 41 H 12.881948 5.766363 6.551580 6.204083 5.486733 42 H 11.964967 4.685947 3.630210 2.540512 6.708261 43 H 6.614180 5.154576 4.596364 5.166522 5.904796 44 H 11.433605 6.842564 4.767268 5.174722 7.103010 45 H 4.570259 6.834455 5.858506 6.893872 6.665197 46 H 4.584525 5.546378 4.580504 6.000781 3.685671 47 H 2.667771 8.937528 7.673791 8.976837 8.131864 48 H 2.667351 8.015420 6.768672 8.332137 5.953040 36 37 38 39 40 36 H 0.000000 37 H 1.767678 0.000000 38 H 3.935562 4.792843 0.000000 39 H 3.062278 4.609422 2.380732 0.000000 40 H 4.977121 6.181371 5.966349 4.938713 0.000000 41 H 4.436846 6.201844 4.705442 2.493247 4.286163 42 H 6.206876 6.988936 4.556942 5.337520 4.234202 43 H 6.830281 5.665702 6.565649 8.234461 9.341339 44 H 7.102168 8.264603 3.738221 4.568634 6.585420 45 H 7.989912 6.770189 7.381719 9.192354 11.158641 46 H 5.410919 4.802494 4.451606 5.925584 9.461366 47 H 9.690542 8.521874 8.767147 10.624951 13.251754 48 H 7.718435 7.075228 6.510485 7.982160 11.878129 41 42 43 44 45 41 H 0.000000 42 H 6.127804 0.000000 43 H 10.392917 7.469120 0.000000 44 H 5.467771 4.156336 9.292068 0.000000 45 H 11.550235 9.157845 2.244040 10.207157 0.000000 46 H 8.379003 8.122389 4.776641 7.799178 4.282110 47 H 13.082078 11.137403 4.688567 11.499727 2.448235 48 H 10.402837 10.324329 6.323715 9.442823 4.943875 46 47 48 46 H 0.000000 47 H 4.941885 0.000000 48 H 2.473587 4.291381 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900896 0.0620266 0.0603177 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3737859264 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3339700381 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125083.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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3103. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 808 239. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3103. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3326 2775. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55927188 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 0.000000656 -0.000003257 -0.000002024 2 9 0.000000404 -0.000003333 -0.000000816 3 9 0.000000105 0.000000023 -0.000000526 4 8 -0.000000239 0.000001390 0.000000634 5 7 -0.000000493 -0.000001716 0.000002933 6 7 0.000000283 0.000000112 -0.000001395 7 7 -0.000000866 -0.000000220 0.000004002 8 7 -0.000000981 -0.000002131 0.000005035 9 7 -0.000000402 0.000004803 0.000000370 10 6 0.000000004 -0.000000283 0.000000035 11 6 0.000000441 -0.000000613 -0.000001830 12 6 -0.000000183 -0.000001784 0.000001335 13 6 0.000000039 -0.000000211 -0.000000140 14 6 0.000000593 0.000001018 -0.000003083 15 6 0.000000430 -0.000001039 -0.000001731 16 6 0.000000247 -0.000001712 -0.000000576 17 6 -0.000000117 0.000001406 0.000000174 18 6 0.000000343 -0.000000644 -0.000001335 19 6 0.000000257 -0.000001693 -0.000000686 20 6 -0.000000101 0.000001514 0.000000021 21 6 -0.000000540 -0.000002924 0.000003645 22 6 0.000000524 -0.000002496 -0.000001656 23 6 0.000000092 -0.000000047 -0.000000391 24 6 0.000000154 0.000000483 -0.000000991 25 6 -0.000001064 -0.000000528 0.000005187 26 6 0.000000264 -0.000000207 -0.000001024 27 6 -0.000000031 0.000002331 -0.000000597 28 6 0.000000099 0.000000899 -0.000000708 29 6 -0.000000169 0.000003444 -0.000000223 30 6 -0.000000122 0.000002724 -0.000000261 31 6 -0.000000281 0.000003871 0.000000079 32 1 0.000000639 -0.000001806 -0.000002384 33 1 -0.000000255 -0.000001634 0.000001649 34 1 0.000000046 -0.000003154 0.000000781 35 1 0.000000412 0.000002198 -0.000002591 36 1 0.000000596 0.000001335 -0.000003185 37 1 0.000000903 0.000000721 -0.000004422 38 1 -0.000000501 0.000001423 0.000001899 39 1 -0.000000280 0.000002607 0.000000472 40 1 0.000000412 -0.000002905 -0.000001012 41 1 -0.000000239 0.000002772 0.000000238 42 1 -0.000000393 -0.000004195 0.000003100 43 1 0.000000594 -0.000003415 -0.000001684 44 1 -0.000001369 0.000000438 0.000006213 45 1 0.000000393 -0.000001625 -0.000001333 46 1 -0.000000077 0.000002860 -0.000000550 47 1 0.000000120 0.000000342 -0.000000719 48 1 -0.000000346 0.000004858 0.000000072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006213 RMS 0.000001820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000059 RMS 0.000000008 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= 7.00D-11 DEPred=-2.54D-11 R=-2.76D+00 Trust test=-2.76D+00 RLast= 6.05D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00126 0.00306 0.00344 0.00387 0.00638 Eigenvalues --- 0.00868 0.00988 0.01310 0.01502 0.01607 Eigenvalues --- 0.01813 0.01876 0.01977 0.02123 0.02134 Eigenvalues --- 0.02181 0.02187 0.02202 0.02233 0.02238 Eigenvalues --- 0.02245 0.02252 0.02256 0.02287 0.02299 Eigenvalues --- 0.02308 0.02317 0.02321 0.02335 0.02515 Eigenvalues --- 0.02547 0.02669 0.03242 0.03330 0.04063 Eigenvalues --- 0.04783 0.04960 0.05239 0.05476 0.05671 Eigenvalues --- 0.05744 0.05760 0.06049 0.06625 0.06822 Eigenvalues --- 0.07599 0.08355 0.08612 0.09401 0.12496 Eigenvalues --- 0.14582 0.15323 0.15499 0.15991 0.15997 Eigenvalues --- 0.16000 0.16004 0.16007 0.16016 0.16023 Eigenvalues --- 0.16027 0.16081 0.16112 0.16591 0.17423 Eigenvalues --- 0.18146 0.20153 0.20689 0.21856 0.22190 Eigenvalues --- 0.22417 0.22814 0.23138 0.23990 0.24125 Eigenvalues --- 0.24287 0.24739 0.24809 0.24974 0.25059 Eigenvalues --- 0.25245 0.25898 0.26757 0.27123 0.28000 Eigenvalues --- 0.28690 0.29508 0.30093 0.30839 0.32394 Eigenvalues --- 0.33315 0.33824 0.34246 0.34812 0.34972 Eigenvalues --- 0.35037 0.35059 0.35367 0.35551 0.35886 Eigenvalues --- 0.35940 0.35949 0.36000 0.36028 0.36068 Eigenvalues --- 0.36153 0.36387 0.36525 0.36555 0.37070 Eigenvalues --- 0.37583 0.41806 0.42511 0.42752 0.43109 Eigenvalues --- 0.43554 0.44859 0.45487 0.46501 0.47046 Eigenvalues --- 0.47292 0.47533 0.48047 0.48336 0.48462 Eigenvalues --- 0.48700 0.49898 0.50500 0.51439 0.52873 Eigenvalues --- 0.53526 0.53930 0.56300 0.57038 0.62000 Eigenvalues --- 0.65259 0.66775 1.28772 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-4.67003002D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.96977 0.03023 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29424 -0.00000 0.00000 -0.00000 0.00000 3.29424 R2 3.23197 0.00000 0.00000 0.00000 0.00000 3.23197 R3 2.55482 0.00000 0.00000 0.00000 0.00000 2.55482 R4 2.53272 0.00000 0.00000 0.00000 0.00000 2.53272 R5 2.65782 -0.00000 0.00000 -0.00000 -0.00000 2.65782 R6 1.83609 -0.00000 -0.00000 -0.00000 -0.00000 1.83609 R7 2.55153 -0.00000 0.00000 -0.00000 -0.00000 2.55153 R8 2.73095 -0.00000 0.00000 -0.00000 -0.00000 2.73095 R9 2.53005 -0.00000 -0.00000 -0.00000 -0.00000 2.53005 R10 2.44772 -0.00000 -0.00000 -0.00000 -0.00000 2.44772 R11 2.59991 0.00000 -0.00000 0.00000 0.00000 2.59991 R12 2.49500 -0.00000 -0.00000 -0.00000 -0.00000 2.49500 R13 2.49655 0.00000 0.00000 0.00000 0.00000 2.49655 R14 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0.00000 -0.00000 -0.00000 -0.00000 1.07036 D62 -1.02366 0.00000 -0.00000 -0.00000 -0.00000 -1.02366 D63 1.84469 0.00000 0.00000 -0.00000 0.00000 1.84469 D64 -1.29093 0.00000 0.00000 -0.00000 -0.00000 -1.29093 D65 -2.27496 0.00000 0.00000 -0.00000 0.00000 -2.27496 D66 0.87261 -0.00000 0.00000 -0.00000 -0.00000 0.87261 D67 -0.18650 0.00000 0.00000 -0.00000 -0.00000 -0.18650 D68 2.96107 -0.00000 0.00000 -0.00000 -0.00000 2.96107 D69 0.00560 -0.00000 0.00000 -0.00000 -0.00000 0.00560 D70 3.13871 -0.00000 0.00000 -0.00000 -0.00000 3.13871 D71 -3.13566 -0.00000 -0.00000 0.00000 0.00000 -3.13566 D72 -0.00254 -0.00000 -0.00000 0.00000 0.00000 -0.00254 D73 -3.14049 0.00000 -0.00000 0.00000 0.00000 -3.14049 D74 0.00758 0.00000 -0.00000 0.00000 0.00000 0.00758 D75 0.00077 0.00000 -0.00000 -0.00000 -0.00000 0.00077 D76 -3.13435 0.00000 0.00000 -0.00000 -0.00000 -3.13435 D77 3.13575 0.00000 0.00000 -0.00000 -0.00000 3.13575 D78 -0.00302 0.00000 0.00000 -0.00000 0.00000 -0.00302 D79 0.00251 0.00000 0.00000 -0.00000 -0.00000 0.00251 D80 -3.13626 -0.00000 -0.00000 -0.00000 -0.00000 -3.13626 D81 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D82 -3.14061 -0.00000 0.00000 -0.00000 -0.00000 -3.14061 D83 3.13586 0.00000 -0.00000 0.00000 -0.00000 3.13586 D84 -0.00562 0.00000 0.00000 -0.00000 -0.00000 -0.00562 D85 0.00360 -0.00000 -0.00000 -0.00000 -0.00000 0.00360 D86 -3.13951 -0.00000 0.00000 -0.00000 0.00000 -3.13951 D87 -3.13985 -0.00000 -0.00000 -0.00000 -0.00000 -3.13985 D88 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D89 -3.07088 0.00000 0.00000 0.00000 0.00000 -3.07088 D90 0.07041 0.00000 0.00000 0.00000 0.00000 0.07041 D91 0.07264 0.00000 0.00000 -0.00000 0.00000 0.07264 D92 -3.06926 0.00000 0.00000 -0.00000 0.00000 -3.06926 D93 -3.14131 -0.00000 -0.00000 0.00000 0.00000 -3.14131 D94 -0.00070 0.00000 -0.00000 -0.00000 -0.00000 -0.00070 D95 -0.00256 0.00000 -0.00000 0.00000 0.00000 -0.00256 D96 3.13805 0.00000 0.00000 -0.00000 -0.00000 3.13805 D97 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D98 -0.00092 -0.00000 -0.00000 0.00000 0.00000 -0.00092 D99 -0.00202 -0.00000 -0.00000 0.00000 0.00000 -0.00202 D100 3.14057 -0.00000 -0.00000 0.00000 0.00000 3.14057 D101 -3.13963 0.00000 0.00000 0.00000 0.00000 -3.13963 D102 0.00729 0.00000 0.00000 0.00000 0.00000 0.00729 D103 0.00227 0.00000 0.00000 0.00000 0.00000 0.00227 D104 -3.13401 0.00000 0.00000 -0.00000 0.00000 -3.13401 D105 3.14046 -0.00000 -0.00000 -0.00000 -0.00000 3.14046 D106 0.00048 -0.00000 -0.00000 -0.00000 -0.00000 0.00048 D107 -0.00142 -0.00000 -0.00000 -0.00000 -0.00000 -0.00142 D108 -3.14141 -0.00000 -0.00000 -0.00000 -0.00000 -3.14141 D109 -0.00169 0.00000 -0.00000 -0.00000 -0.00000 -0.00169 D110 -3.14041 -0.00000 0.00000 -0.00000 -0.00000 -3.14041 D111 3.13466 0.00000 -0.00000 0.00000 -0.00000 3.13466 D112 -0.00406 -0.00000 -0.00000 -0.00000 -0.00000 -0.00406 D113 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00002 D114 -3.14099 0.00000 0.00000 -0.00000 -0.00000 -3.14099 D115 3.13998 0.00000 0.00000 -0.00000 0.00000 3.13998 D116 -0.00103 -0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00024 -0.00000 -0.00000 0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13897 0.00000 -0.00000 0.00000 -0.00000 3.13897 D120 -0.00120 -0.00000 -0.00000 0.00000 -0.00000 -0.00120 D121 0.00059 -0.00000 0.00000 0.00000 0.00000 0.00059 D122 3.14076 0.00000 -0.00000 0.00000 0.00000 3.14076 D123 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D124 -0.00142 0.00000 -0.00000 0.00000 0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000003 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-5.104482D-14 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7432 -DE/DX = 0.0 ! ! R2 R(1,22) 1.7103 -DE/DX = 0.0 ! ! R3 R(2,16) 1.352 -DE/DX = 0.0 ! ! R4 R(3,23) 1.3403 -DE/DX = 0.0 ! ! R5 R(4,10) 1.4065 -DE/DX = 0.0 ! ! R6 R(4,38) 0.9716 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3502 -DE/DX = 0.0 ! ! R8 R(5,12) 1.4452 -DE/DX = 0.0 ! ! R9 R(5,21) 1.3388 -DE/DX = 0.0 ! ! R10 R(6,15) 1.2953 -DE/DX = 0.0 ! ! R11 R(6,18) 1.3758 -DE/DX = 0.0 ! ! R12 R(7,25) 1.3203 -DE/DX = 0.0 ! ! R13 R(8,21) 1.3211 -DE/DX = 0.0 ! ! R14 R(8,25) 1.3521 -DE/DX = 0.0 ! ! R15 R(9,31) 1.1596 -DE/DX = 0.0 ! ! R16 R(10,11) 1.5535 -DE/DX = 0.0 ! ! R17 R(10,12) 1.5435 -DE/DX = 0.0 ! ! R18 R(10,13) 1.5264 -DE/DX = 0.0 ! ! R19 R(11,14) 1.526 -DE/DX = 0.0 ! ! R20 R(11,15) 1.5002 -DE/DX = 0.0 ! ! R21 R(11,32) 1.0904 -DE/DX = 0.0 ! ! R22 R(12,33) 1.0885 -DE/DX = 0.0 ! ! R23 R(12,34) 1.0855 -DE/DX = 0.0 ! ! R24 R(13,16) 1.3901 -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) 1.0884 -DE/DX = 0.0 ! ! R29 R(16,19) 1.3804 -DE/DX = 0.0 ! ! R30 R(17,20) 1.3882 -DE/DX = 0.0 ! ! R31 R(17,39) 1.0796 -DE/DX = 0.0 ! ! R32 R(18,22) 1.3686 -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) 1.3991 -DE/DX = 0.0 ! ! R41 R(24,27) 1.3987 -DE/DX = 0.0 ! ! R42 R(25,44) 1.0771 -DE/DX = 0.0 ! ! R43 R(26,28) 1.3811 -DE/DX = 0.0 ! ! R44 R(26,45) 1.0806 -DE/DX = 0.0 ! ! R45 R(27,29) 1.382 -DE/DX = 0.0 ! ! R46 R(27,46) 1.0796 -DE/DX = 0.0 ! ! R47 R(28,30) 1.399 -DE/DX = 0.0 ! ! R48 R(28,47) 1.0802 -DE/DX = 0.0 ! ! R49 R(29,30) 1.3978 -DE/DX = 0.0 ! ! R50 R(29,48) 1.0804 -DE/DX = 0.0 ! ! R51 R(30,31) 1.4267 -DE/DX = 0.0 ! ! A1 A(15,1,22) 89.3983 -DE/DX = 0.0 ! ! A2 A(10,4,38) 106.8257 -DE/DX = 0.0 ! ! A3 A(7,5,12) 119.9229 -DE/DX = 0.0 ! ! A4 A(7,5,21) 109.5969 -DE/DX = 0.0 ! ! A5 A(12,5,21) 129.969 -DE/DX = 0.0 ! ! A6 A(15,6,18) 111.9171 -DE/DX = 0.0 ! ! A7 A(5,7,25) 102.5848 -DE/DX = 0.0 ! ! A8 A(21,8,25) 102.6567 -DE/DX = 0.0 ! ! A9 A(4,10,11) 107.2591 -DE/DX = 0.0 ! ! A10 A(4,10,12) 108.6901 -DE/DX = 0.0 ! ! A11 A(4,10,13) 110.5472 -DE/DX = 0.0 ! ! A12 A(11,10,12) 110.0908 -DE/DX = 0.0 ! ! A13 A(11,10,13) 109.5578 -DE/DX = 0.0 ! ! A14 A(12,10,13) 110.6324 -DE/DX = 0.0 ! ! A15 A(10,11,14) 111.0969 -DE/DX = 0.0 ! ! A16 A(10,11,15) 111.6253 -DE/DX = 0.0 ! ! A17 A(10,11,32) 106.2243 -DE/DX = 0.0 ! ! A18 A(14,11,15) 110.2188 -DE/DX = 0.0 ! ! A19 A(14,11,32) 109.5901 -DE/DX = 0.0 ! ! A20 A(15,11,32) 107.9442 -DE/DX = 0.0 ! ! A21 A(5,12,10) 110.4882 -DE/DX = 0.0 ! ! A22 A(5,12,33) 108.9566 -DE/DX = 0.0 ! ! A23 A(5,12,34) 107.7744 -DE/DX = 0.0 ! ! A24 A(10,12,33) 108.3566 -DE/DX = 0.0 ! ! A25 A(10,12,34) 111.9706 -DE/DX = 0.0 ! ! A26 A(33,12,34) 109.2497 -DE/DX = 0.0 ! ! A27 A(10,13,16) 122.5115 -DE/DX = 0.0 ! ! A28 A(10,13,17) 120.9596 -DE/DX = 0.0 ! ! A29 A(16,13,17) 116.5289 -DE/DX = 0.0 ! ! A30 A(11,14,35) 109.8448 -DE/DX = 0.0 ! ! A31 A(11,14,36) 110.581 -DE/DX = 0.0 ! ! A32 A(11,14,37) 110.1031 -DE/DX = 0.0 ! ! A33 A(35,14,36) 108.9521 -DE/DX = 0.0 ! ! A34 A(35,14,37) 108.7486 -DE/DX = 0.0 ! ! A35 A(36,14,37) 108.5698 -DE/DX = 0.0 ! ! A36 A(1,15,6) 113.8392 -DE/DX = 0.0 ! ! A37 A(1,15,11) 121.2982 -DE/DX = 0.0 ! ! A38 A(6,15,11) 124.8618 -DE/DX = 0.0 ! ! A39 A(2,16,13) 118.9068 -DE/DX = 0.0 ! ! A40 A(2,16,19) 117.3496 -DE/DX = 0.0 ! ! A41 A(13,16,19) 123.7419 -DE/DX = 0.0 ! ! A42 A(13,17,20) 121.998 -DE/DX = 0.0 ! ! A43 A(13,17,39) 118.0294 -DE/DX = 0.0 ! ! A44 A(20,17,39) 119.9717 -DE/DX = 0.0 ! ! A45 A(6,18,22) 114.5944 -DE/DX = 0.0 ! ! A46 A(6,18,24) 118.9285 -DE/DX = 0.0 ! ! A47 A(22,18,24) 126.477 -DE/DX = 0.0 ! ! A48 A(16,19,23) 117.111 -DE/DX = 0.0 ! ! A49 A(16,19,40) 121.0916 -DE/DX = 0.0 ! ! A50 A(23,19,40) 121.7972 -DE/DX = 0.0 ! ! A51 A(17,20,23) 118.4191 -DE/DX = 0.0 ! ! A52 A(17,20,41) 121.5987 -DE/DX = 0.0 ! ! A53 A(23,20,41) 119.9822 -DE/DX = 0.0 ! ! A54 A(5,21,8) 110.3475 -DE/DX = 0.0 ! ! A55 A(5,21,42) 122.6914 -DE/DX = 0.0 ! ! A56 A(8,21,42) 126.9599 -DE/DX = 0.0 ! ! A57 A(1,22,18) 110.2497 -DE/DX = 0.0 ! ! A58 A(1,22,43) 120.7472 -DE/DX = 0.0 ! ! A59 A(18,22,43) 129.003 -DE/DX = 0.0 ! ! A60 A(3,23,19) 118.4446 -DE/DX = 0.0 ! ! A61 A(3,23,20) 119.3544 -DE/DX = 0.0 ! ! A62 A(19,23,20) 122.201 -DE/DX = 0.0 ! ! A63 A(18,24,26) 121.697 -DE/DX = 0.0 ! ! A64 A(18,24,27) 119.4327 -DE/DX = 0.0 ! ! A65 A(26,24,27) 118.8702 -DE/DX = 0.0 ! ! A66 A(7,25,8) 114.8019 -DE/DX = 0.0 ! ! A67 A(7,25,44) 121.6483 -DE/DX = 0.0 ! ! A68 A(8,25,44) 123.5491 -DE/DX = 0.0 ! ! A69 A(24,26,28) 120.8119 -DE/DX = 0.0 ! ! A70 A(24,26,45) 120.3046 -DE/DX = 0.0 ! ! A71 A(28,26,45) 118.8828 -DE/DX = 0.0 ! ! A72 A(24,27,29) 120.8393 -DE/DX = 0.0 ! ! A73 A(24,27,46) 118.8115 -DE/DX = 0.0 ! ! A74 A(29,27,46) 120.3492 -DE/DX = 0.0 ! ! A75 A(26,28,30) 119.7722 -DE/DX = 0.0 ! ! A76 A(26,28,47) 120.3065 -DE/DX = 0.0 ! ! A77 A(30,28,47) 119.921 -DE/DX = 0.0 ! ! A78 A(27,29,30) 119.7415 -DE/DX = 0.0 ! ! A79 A(27,29,48) 120.3631 -DE/DX = 0.0 ! ! A80 A(30,29,48) 119.8953 -DE/DX = 0.0 ! ! A81 A(28,30,29) 119.9648 -DE/DX = 0.0 ! ! A82 A(28,30,31) 119.9878 -DE/DX = 0.0 ! ! A83 A(29,30,31) 120.0474 -DE/DX = 0.0 ! ! A84 L(9,31,30,47,-1) 180.0146 -DE/DX = 0.0 ! ! A85 L(9,31,30,47,-2) 180.0243 -DE/DX = 0.0 ! ! D1 D(22,1,15,6) 0.325 -DE/DX = 0.0 ! ! D2 D(22,1,15,11) -179.3678 -DE/DX = 0.0 ! ! D3 D(15,1,22,18) -0.2852 -DE/DX = 0.0 ! ! D4 D(15,1,22,43) 179.7934 -DE/DX = 0.0 ! ! D5 D(38,4,10,11) -165.5752 -DE/DX = 0.0 ! ! D6 D(38,4,10,12) -46.5739 -DE/DX = 0.0 ! ! D7 D(38,4,10,13) 75.031 -DE/DX = 0.0 ! ! D8 D(12,5,7,25) 173.4216 -DE/DX = 0.0 ! ! D9 D(21,5,7,25) 0.8278 -DE/DX = 0.0 ! ! D10 D(7,5,12,10) -57.9463 -DE/DX = 0.0 ! ! D11 D(7,5,12,33) 60.9887 -DE/DX = 0.0 ! ! D12 D(7,5,12,34) 179.4247 -DE/DX = 0.0 ! ! D13 D(21,5,12,10) 112.9366 -DE/DX = 0.0 ! ! D14 D(21,5,12,33) -128.1284 -DE/DX = 0.0 ! ! D15 D(21,5,12,34) -9.6925 -DE/DX = 0.0 ! ! D16 D(7,5,21,8) -1.1925 -DE/DX = 0.0 ! ! D17 D(7,5,21,42) 179.18 -DE/DX = 0.0 ! ! D18 D(12,5,21,8) -172.8103 -DE/DX = 0.0 ! ! D19 D(12,5,21,42) 7.5621 -DE/DX = 0.0 ! ! D20 D(18,6,15,1) -0.2657 -DE/DX = 0.0 ! ! D21 D(18,6,15,11) 179.4143 -DE/DX = 0.0 ! ! D22 D(15,6,18,22) 0.038 -DE/DX = 0.0 ! ! D23 D(15,6,18,24) -179.8646 -DE/DX = 0.0 ! ! D24 D(5,7,25,8) -0.2195 -DE/DX = 0.0 ! ! D25 D(5,7,25,44) 179.4784 -DE/DX = 0.0 ! ! D26 D(25,8,21,5) 0.9768 -DE/DX = 0.0 ! ! D27 D(25,8,21,42) -179.4154 -DE/DX = 0.0 ! ! D28 D(21,8,25,7) -0.4642 -DE/DX = 0.0 ! ! D29 D(21,8,25,44) 179.8444 -DE/DX = 0.0 ! ! D30 D(4,10,11,14) -53.0309 -DE/DX = 0.0 ! ! D31 D(4,10,11,15) 70.4343 -DE/DX = 0.0 ! ! D32 D(4,10,11,32) -172.1448 -DE/DX = 0.0 ! ! D33 D(12,10,11,14) -171.1261 -DE/DX = 0.0 ! ! D34 D(12,10,11,15) -47.6609 -DE/DX = 0.0 ! ! D35 D(12,10,11,32) 69.76 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 66.9958 -DE/DX = 0.0 ! ! D37 D(13,10,11,15) -169.539 -DE/DX = 0.0 ! ! D38 D(13,10,11,32) -52.1181 -DE/DX = 0.0 ! ! D39 D(4,10,12,5) 73.7935 -DE/DX = 0.0 ! ! D40 D(4,10,12,33) -45.5052 -DE/DX = 0.0 ! ! D41 D(4,10,12,34) -166.0644 -DE/DX = 0.0 ! ! D42 D(11,10,12,5) -168.9974 -DE/DX = 0.0 ! ! D43 D(11,10,12,33) 71.7038 -DE/DX = 0.0 ! ! D44 D(11,10,12,34) -48.8554 -DE/DX = 0.0 ! ! D45 D(13,10,12,5) -47.7594 -DE/DX = 0.0 ! ! D46 D(13,10,12,33) -167.0581 -DE/DX = 0.0 ! ! D47 D(13,10,12,34) 72.3827 -DE/DX = 0.0 ! ! D48 D(4,10,13,16) -174.1855 -DE/DX = 0.0 ! ! D49 D(4,10,13,17) 5.7942 -DE/DX = 0.0 ! ! D50 D(11,10,13,16) 67.8186 -DE/DX = 0.0 ! ! D51 D(11,10,13,17) -112.2018 -DE/DX = 0.0 ! ! D52 D(12,10,13,16) -53.7343 -DE/DX = 0.0 ! ! D53 D(12,10,13,17) 126.2454 -DE/DX = 0.0 ! ! D54 D(10,11,14,35) 64.5387 -DE/DX = 0.0 ! ! D55 D(10,11,14,36) -55.7489 -DE/DX = 0.0 ! ! D56 D(10,11,14,37) -175.7274 -DE/DX = 0.0 ! ! D57 D(15,11,14,35) -59.7278 -DE/DX = 0.0 ! ! D58 D(15,11,14,36) 179.9847 -DE/DX = 0.0 ! ! D59 D(15,11,14,37) 60.0061 -DE/DX = 0.0 ! ! D60 D(32,11,14,35) -178.3851 -DE/DX = 0.0 ! ! D61 D(32,11,14,36) 61.3274 -DE/DX = 0.0 ! ! D62 D(32,11,14,37) -58.6512 -DE/DX = 0.0 ! ! D63 D(10,11,15,1) 105.6929 -DE/DX = 0.0 ! ! D64 D(10,11,15,6) -73.9646 -DE/DX = 0.0 ! ! D65 D(14,11,15,1) -130.3456 -DE/DX = 0.0 ! ! D66 D(14,11,15,6) 49.9968 -DE/DX = 0.0 ! ! D67 D(32,11,15,1) -10.6859 -DE/DX = 0.0 ! ! D68 D(32,11,15,6) 169.6565 -DE/DX = 0.0 ! ! D69 D(10,13,16,2) 0.3207 -DE/DX = 0.0 ! ! D70 D(10,13,16,19) 179.8351 -DE/DX = 0.0 ! ! D71 D(17,13,16,2) -179.6598 -DE/DX = 0.0 ! ! D72 D(17,13,16,19) -0.1454 -DE/DX = 0.0 ! ! D73 D(10,13,17,20) -179.9367 -DE/DX = 0.0 ! ! D74 D(10,13,17,39) 0.4343 -DE/DX = 0.0 ! ! D75 D(16,13,17,20) 0.0441 -DE/DX = 0.0 ! ! D76 D(16,13,17,39) -179.5849 -DE/DX = 0.0 ! ! D77 D(2,16,19,23) 179.6653 -DE/DX = 0.0 ! ! D78 D(2,16,19,40) -0.1731 -DE/DX = 0.0 ! ! D79 D(13,16,19,23) 0.1439 -DE/DX = 0.0 ! ! D80 D(13,16,19,40) -179.6944 -DE/DX = 0.0 ! ! D81 D(13,17,20,23) 0.0499 -DE/DX = 0.0 ! ! D82 D(13,17,20,41) -179.9437 -DE/DX = 0.0 ! ! D83 D(39,17,20,23) 179.6718 -DE/DX = 0.0 ! ! D84 D(39,17,20,41) -0.3218 -DE/DX = 0.0 ! ! D85 D(6,18,22,1) 0.2061 -DE/DX = 0.0 ! ! D86 D(6,18,22,43) -179.8808 -DE/DX = 0.0 ! ! D87 D(24,18,22,1) -179.9 -DE/DX = 0.0 ! ! D88 D(24,18,22,43) 0.0132 -DE/DX = 0.0 ! ! D89 D(6,18,24,26) -175.9485 -DE/DX = 0.0 ! ! D90 D(6,18,24,27) 4.0342 -DE/DX = 0.0 ! ! D91 D(22,18,24,26) 4.1617 -DE/DX = 0.0 ! ! D92 D(22,18,24,27) -175.8556 -DE/DX = 0.0 ! ! D93 D(16,19,23,3) -179.9838 -DE/DX = 0.0 ! ! D94 D(16,19,23,20) -0.0399 -DE/DX = 0.0 ! ! D95 D(40,19,23,3) -0.1467 -DE/DX = 0.0 ! ! D96 D(40,19,23,20) 179.7972 -DE/DX = 0.0 ! ! D97 D(17,20,23,3) 179.8909 -DE/DX = 0.0 ! ! D98 D(17,20,23,19) -0.0525 -DE/DX = 0.0 ! ! D99 D(41,20,23,3) -0.1155 -DE/DX = 0.0 ! ! D100 D(41,20,23,19) 179.9412 -DE/DX = 0.0 ! ! D101 D(18,24,26,28) -179.8873 -DE/DX = 0.0 ! ! D102 D(18,24,26,45) 0.4175 -DE/DX = 0.0 ! ! D103 D(27,24,26,28) 0.1299 -DE/DX = 0.0 ! ! D104 D(27,24,26,45) -179.5653 -DE/DX = 0.0 ! ! D105 D(18,24,27,29) 179.9353 -DE/DX = 0.0 ! ! D106 D(18,24,27,46) 0.0274 -DE/DX = 0.0 ! ! D107 D(26,24,27,29) -0.0815 -DE/DX = 0.0 ! ! D108 D(26,24,27,46) -179.9894 -DE/DX = 0.0 ! ! D109 D(24,26,28,30) -0.0967 -DE/DX = 0.0 ! ! D110 D(24,26,28,47) -179.9321 -DE/DX = 0.0 ! ! D111 D(45,26,28,30) 179.6027 -DE/DX = 0.0 ! ! D112 D(45,26,28,47) -0.2326 -DE/DX = 0.0 ! ! D113 D(24,27,29,30) 0.0009 -DE/DX = 0.0 ! ! D114 D(24,27,29,48) -179.9653 -DE/DX = 0.0 ! ! D115 D(46,27,29,30) 179.9073 -DE/DX = 0.0 ! ! D116 D(46,27,29,48) -0.0588 -DE/DX = 0.0 ! ! D117 D(26,28,30,29) 0.0139 -DE/DX = 0.0 ! ! D118 D(26,28,30,31) -179.9048 -DE/DX = 0.0 ! ! D119 D(47,28,30,29) 179.8499 -DE/DX = 0.0 ! ! D120 D(47,28,30,31) -0.0688 -DE/DX = 0.0 ! ! D121 D(27,29,30,28) 0.0337 -DE/DX = 0.0 ! ! D122 D(27,29,30,31) 179.9524 -DE/DX = 0.0 ! ! D123 D(48,29,30,28) -180.0 -DE/DX = 0.0 ! ! D124 D(48,29,30,31) -0.0813 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746895 -1.564130 2.599604 2 9 0 -3.557590 -0.955808 1.729736 3 9 0 -6.923194 -0.957234 -1.512983 4 8 0 -0.782839 0.323479 -1.210053 5 7 0 -2.190902 1.985917 0.815882 6 7 0 1.565310 -1.041174 0.233482 7 7 0 -1.983116 2.729345 -0.291913 8 7 0 -3.806827 3.454479 0.811443 9 7 0 8.667533 0.760221 -1.745544 10 6 0 -1.504055 -0.181388 -0.113204 11 6 0 -0.862954 -1.542767 0.272723 12 6 0 -1.381218 0.814033 1.059958 13 6 0 -2.968623 -0.393990 -0.487100 14 6 0 -0.774574 -2.470500 -0.935676 15 6 0 0.493555 -1.360723 0.886912 16 6 0 -3.929622 -0.773398 0.442843 17 6 0 -3.407213 -0.212903 -1.795949 18 6 0 2.658498 -0.932430 1.061721 19 6 0 -5.260531 -0.969394 0.133598 20 6 0 -4.733926 -0.399049 -2.159553 21 6 0 -3.286713 2.421442 1.449933 22 6 0 2.399191 -1.179554 2.382593 23 6 0 -5.637087 -0.774508 -1.183089 24 6 0 3.955956 -0.572925 0.480369 25 6 0 -2.977226 3.597038 -0.246699 26 6 0 5.120944 -0.527810 1.253861 27 6 0 4.037532 -0.266529 -0.881950 28 6 0 6.333095 -0.184606 0.687814 29 6 0 5.244977 0.077293 -1.459718 30 6 0 6.401463 0.120425 -0.675832 31 6 0 7.651551 0.473554 -1.265737 32 1 0 -1.516167 -1.984540 1.025812 33 1 0 -0.338948 1.115954 1.145649 34 1 0 -1.705547 0.376914 1.999105 35 1 0 -0.101742 -2.047477 -1.677233 36 1 0 -1.756315 -2.606976 -1.385999 37 1 0 -0.393781 -3.444136 -0.632773 38 1 0 -1.027183 1.259509 -1.300506 39 1 0 -2.679512 0.075282 -2.539577 40 1 0 -5.971723 -1.259388 0.891296 41 1 0 -5.066856 -0.257696 -3.176754 42 1 0 -3.654081 1.967722 2.355114 43 1 0 3.073914 -1.158349 3.220856 44 1 0 -3.099286 4.356411 -1.000701 45 1 0 5.085778 -0.766994 2.307093 46 1 0 3.137993 -0.301469 -1.477862 47 1 0 7.227704 -0.153412 1.292439 48 1 0 5.299060 0.313056 -2.512648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433432 0.000000 3 F 8.724217 4.673598 0.000000 4 O 4.518478 4.240069 6.279805 0.000000 5 N 4.941168 3.369971 6.039896 2.975022 0.000000 6 N 2.557699 5.337619 8.666711 3.075691 4.859176 7 N 5.852158 4.488472 6.283809 2.841099 1.350211 8 N 7.008590 4.511763 5.880299 4.799387 2.183554 9 N 9.328420 12.824818 15.686762 9.475601 11.223584 10 C 3.786565 2.865861 5.650521 1.406457 2.456048 11 C 2.829567 3.119051 6.344927 2.384936 3.809210 12 C 3.543308 2.884014 6.361675 2.398260 1.445155 13 C 4.970115 2.361542 4.124113 2.411447 2.822511 14 C 3.954059 4.140519 6.358364 2.807431 4.993354 15 C 1.743236 4.157655 7.805797 2.977076 4.290845 16 C 5.210248 1.351953 3.580576 3.719872 3.282700 17 C 6.197041 3.606241 3.605027 2.741955 3.624345 18 C 2.533447 6.251923 9.921620 4.310576 5.665145 19 C 6.521048 2.334063 2.340048 4.850428 4.315321 20 C 7.351624 4.101257 2.350004 4.127309 4.583475 21 C 5.785889 3.399629 5.780858 4.212643 1.338844 22 C 1.710285 5.996626 10.106028 5.029068 5.791696 23 C 7.462406 3.583536 1.340257 4.976950 4.846857 24 C 3.971362 7.626330 11.066936 5.110504 6.666641 25 C 6.971956 4.997151 6.157560 4.057041 2.084010 26 C 4.692258 8.702103 12.365318 6.453698 7.744271 27 C 4.963193 8.061135 11.000581 4.867416 6.837363 28 C 6.063305 9.975270 13.459928 7.382179 8.796937 29 C 6.277349 9.419401 12.212185 6.038005 8.007090 30 C 6.748359 10.301834 13.394352 7.206998 8.918184 31 C 8.171126 11.690200 14.646893 8.435909 10.173213 32 H 2.788372 2.391905 6.061087 3.296030 4.032848 33 H 3.236648 3.872081 7.397211 2.524756 2.072514 34 H 3.184764 2.297558 6.429507 3.339602 2.055353 35 H 4.386929 4.974141 6.909980 2.510693 5.181552 36 H 4.820645 3.959641 5.425349 3.092923 5.111928 37 H 3.909453 4.667217 7.042208 3.831388 5.900315 38 H 5.131388 4.526915 6.302543 0.971617 2.522104 39 H 6.390550 4.478974 4.486515 2.329508 3.892091 40 H 6.939093 2.573554 2.603296 5.817702 4.983202 41 H 8.298962 5.180626 2.589107 4.749577 5.407962 42 H 5.648216 2.991226 5.848474 4.863948 2.123785 43 H 2.442464 6.800096 11.063085 6.058326 6.587002 44 H 7.925157 5.990409 6.566547 4.655567 3.121599 45 H 4.421187 8.664687 12.603356 6.928211 7.921635 46 H 4.892585 7.453031 10.082596 3.979347 6.236226 47 H 6.760155 10.823939 14.448683 8.405872 9.670262 48 H 7.097968 9.901924 12.328684 6.219835 8.365232 6 7 8 9 10 6 N 0.000000 7 N 5.204247 0.000000 8 N 7.028854 2.251474 0.000000 9 N 7.589673 10.928257 13.015639 0.000000 10 C 3.206310 2.955301 4.401961 10.344678 0.000000 11 C 2.479839 4.452474 5.824867 10.010361 1.553481 12 C 3.578671 2.420384 3.594063 10.433174 1.543458 13 C 4.636231 3.280937 4.147229 11.760783 1.526420 14 C 2.980764 5.377118 6.881305 10.012333 2.539416 15 C 1.295276 4.924651 6.456404 8.845458 2.526165 16 C 5.505435 4.074059 4.245690 12.877474 2.557936 17 C 5.434207 3.598194 4.517507 12.114000 2.540597 18 C 1.375815 6.065106 7.817163 6.845021 4.389916 19 C 6.826950 4.960159 4.705675 14.160286 3.846164 20 C 6.768996 4.565291 4.953384 13.457875 3.829750 21 C 6.083715 2.197316 1.321118 12.484979 3.520794 22 C 2.309370 6.452681 7.903001 7.752184 4.739269 23 C 7.345224 5.140300 5.021189 14.397705 4.310267 24 C 2.448551 6.839151 8.751594 5.378747 5.506120 25 C 6.509855 1.320299 1.352119 12.078678 4.057654 26 C 3.734602 7.966564 9.785675 4.820140 6.773440 27 C 2.820664 6.750675 8.845759 4.820468 5.595302 28 C 4.865378 8.866248 10.773868 3.501932 7.877980 29 C 4.202124 7.787328 9.924652 3.501710 6.886904 30 C 5.056139 8.789484 10.841452 2.586251 7.931259 31 C 6.448596 9.943025 12.020608 1.159574 9.251076 32 H 3.318618 4.916824 5.905591 10.905130 2.132806 33 H 3.018518 2.715309 4.196019 9.465846 2.150647 34 H 3.978304 3.295412 3.911179 11.034949 2.194117 35 H 2.728101 5.317585 7.084679 9.208040 2.809797 36 H 4.013433 5.452044 6.765692 10.960104 2.750839 37 H 3.219108 6.383889 7.831061 10.050984 3.485424 38 H 3.790420 2.022742 4.123668 9.717760 1.926987 39 H 5.191806 3.546973 4.890721 11.395396 2.708296 40 H 7.568831 5.763589 5.187841 15.011314 4.704377 41 H 7.498611 5.172444 5.592283 13.846225 4.699438 42 H 6.387239 3.221637 2.148650 13.042072 3.915850 43 H 3.348734 7.281982 8.627169 7.722345 5.747017 44 H 7.239861 2.096559 2.144287 12.326613 4.891220 45 H 4.094964 8.303522 9.956717 5.620073 7.044620 46 H 2.439096 6.067789 8.220619 5.636901 4.839971 47 H 5.828569 9.780576 11.619342 3.483845 8.844220 48 H 4.828670 7.987503 10.189960 3.483534 7.230780 11 12 13 14 15 11 C 0.000000 12 C 2.538276 0.000000 13 C 2.516120 2.524394 0.000000 14 C 1.526016 3.890852 3.054008 0.000000 15 C 1.500162 2.876505 3.848267 2.482253 0.000000 16 C 3.166279 3.065148 1.390058 3.838593 4.484043 17 C 3.538530 3.649035 1.392207 3.573179 4.871471 18 C 3.660007 4.401073 5.861165 4.259253 2.213813 19 C 4.436981 4.368962 2.443194 4.849792 5.816368 20 C 4.712587 4.803901 2.431752 4.633060 6.126363 21 C 4.793264 2.523243 3.432191 5.994419 5.377006 22 C 3.901931 4.473840 6.137237 4.769720 2.429266 23 C 5.049947 5.066276 2.783863 5.155739 6.497179 24 C 4.919920 5.544818 6.994128 5.289980 3.574090 25 C 5.581894 3.464060 3.998271 6.491640 6.157174 26 C 6.148155 6.642006 8.275865 6.582191 4.716049 27 C 5.193921 5.856746 7.018430 5.293084 4.109246 28 C 7.334850 7.787580 9.377965 7.640680 5.960127 29 C 6.552310 7.127273 8.284403 6.557504 5.490953 30 C 7.512505 8.004011 9.386094 7.633867 6.288032 31 C 8.884211 9.333579 10.683961 8.931740 7.696452 32 H 1.090410 2.802033 2.632181 2.152568 2.108892 33 H 2.846996 1.088497 3.443979 4.169453 2.625631 34 H 2.715794 1.085477 2.893246 4.193736 3.015362 35 H 2.153254 4.161432 3.517022 1.086995 2.720450 36 H 2.163791 4.222168 2.678622 1.088683 3.432373 37 H 2.157602 4.687469 3.994299 1.088448 2.727162 38 H 3.217883 2.428081 2.676730 3.756312 3.736717 39 H 3.718467 3.897175 2.125198 3.561221 4.885826 40 H 5.153878 5.039867 3.415772 5.640477 6.466074 41 H 5.587762 5.716840 3.414000 5.323779 6.974828 42 H 4.944723 2.859080 3.758420 6.230464 5.516979 43 H 4.933376 5.329913 7.130599 5.814581 3.485183 44 H 6.436078 4.443706 4.779872 7.212159 7.011221 45 H 6.334658 6.773258 8.533465 6.910948 4.843339 46 H 4.540148 5.301711 6.187158 4.506311 3.702326 47 H 8.272175 8.666230 10.353247 8.623795 6.853525 48 H 7.012331 7.592141 8.541507 6.864696 6.119756 16 17 18 19 20 16 C 0.000000 17 C 2.366274 0.000000 18 C 6.619035 6.743653 0.000000 19 C 1.380350 2.780327 7.973318 0.000000 20 C 2.749455 1.388173 8.081400 2.420981 0.000000 21 C 3.410947 4.182110 6.837009 4.138413 4.803955 22 C 6.631852 7.218654 1.368581 7.985831 8.492445 23 C 2.357773 2.379777 8.595397 1.383271 1.382083 24 C 7.888215 7.715407 1.466497 9.231527 9.083693 25 C 4.525841 4.135301 7.347750 5.119611 4.765891 26 C 9.090149 9.062559 2.502853 10.451077 10.430073 27 C 8.092437 7.500833 2.474474 9.379730 8.865004 28 C 10.282512 10.052039 3.768516 11.633367 11.429454 29 C 9.408330 8.663582 3.750610 10.677075 10.014748 30 C 10.429845 9.878052 4.258801 11.740741 11.245807 31 C 11.772752 11.092728 5.685458 13.067598 12.448308 32 H 2.762514 3.831069 4.305352 3.980808 4.797322 33 H 4.117830 4.453438 3.631475 5.440120 5.703983 34 H 2.948166 4.200713 4.651662 4.234452 5.202657 35 H 4.557485 3.782314 4.045259 5.572655 4.940352 36 H 3.380819 2.936854 5.318459 4.155765 3.786752 37 H 4.559821 4.568875 4.300742 5.513341 5.517288 38 H 3.949193 2.842183 4.895810 4.994587 4.150749 39 H 3.343331 1.079621 6.517606 3.859906 2.142434 40 H 2.146503 3.859162 8.638094 1.078886 3.402940 41 H 3.828933 2.159408 8.837479 3.391526 1.079593 42 H 3.353571 4.695465 7.066287 4.017769 5.210556 43 H 7.544207 8.250285 2.210310 8.889873 9.512502 44 H 5.393349 4.648211 8.085636 5.858483 5.160367 45 H 9.206134 9.448432 2.733131 10.574080 10.794113 46 H 7.339141 6.553529 2.660359 8.577770 7.901982 47 H 11.206789 11.074437 4.640878 12.568404 12.452195 48 H 9.751096 8.751542 4.615183 10.961399 10.064421 21 22 23 24 25 21 C 0.000000 22 C 6.794595 0.000000 23 C 4.761424 8.801132 0.000000 24 C 7.896996 2.531792 9.738286 0.000000 25 C 2.087192 7.657341 5.202125 8.123191 0.000000 26 C 8.912083 3.017738 11.033350 1.399114 9.211211 27 C 8.142937 3.764973 9.692625 1.398731 8.033525 28 C 9.995650 4.397477 12.129861 2.417563 10.092384 29 C 9.314013 4.943837 10.918856 2.418325 9.025777 30 C 10.182058 5.202124 12.082422 2.792497 10.011534 31 C 11.437427 6.605329 13.347374 4.219174 11.124994 32 H 4.767325 4.221242 4.829638 5.677526 5.908299 33 H 3.238240 3.781110 6.088280 4.662737 3.880067 34 H 2.642304 4.406646 5.187403 5.938129 4.126742 35 H 6.316205 4.846663 5.701288 4.826434 6.494258 36 H 5.972404 5.788613 4.296453 6.344347 6.424828 37 H 6.863797 4.692702 5.909486 5.329460 7.510085 38 H 3.744392 5.590553 5.040063 5.600090 3.221369 39 H 4.667906 7.183008 3.362953 7.319132 4.212920 40 H 4.590192 8.503090 2.156423 9.959865 5.817811 41 H 5.634973 9.354038 2.137044 9.740897 5.273590 42 H 1.077114 6.822625 4.896021 8.239067 3.143602 43 H 7.510569 1.076283 9.768501 2.937854 8.441204 44 H 3.128074 8.504519 5.727131 8.733177 1.077064 45 H 8.999969 2.719128 11.276580 2.156636 9.517282 46 H 7.567236 4.027403 8.792763 2.139492 7.355951 47 H 10.826248 5.055289 13.115520 3.397025 10.980684 48 H 9.688283 5.882220 11.070223 3.398094 9.187816 26 27 28 29 30 26 C 0.000000 27 C 2.409096 0.000000 28 C 1.381126 2.782172 0.000000 29 C 2.782993 1.382010 2.421670 0.000000 30 C 2.404923 2.404244 1.399017 1.397783 0.000000 31 C 3.708784 3.708928 2.447011 2.446681 1.426677 32 H 6.798920 6.118390 8.060082 7.492802 8.367517 33 H 5.702990 5.017569 6.813019 6.248758 7.052802 34 H 6.926390 6.457357 8.164224 7.769364 8.540766 35 H 6.178766 4.575788 7.104284 5.757548 6.927790 36 H 7.654311 6.269004 8.695236 7.498588 8.630898 37 H 6.517402 5.458553 7.590740 6.699245 7.673545 38 H 6.893385 5.306159 7.759676 6.384589 7.541387 39 H 8.694884 6.926994 9.576570 7.997727 9.270367 40 H 11.122676 10.213489 12.353344 11.538126 12.548128 41 H 11.112812 9.389147 12.037405 10.459175 11.743932 42 H 9.189206 8.638946 10.351623 9.865086 10.663636 43 H 2.908088 4.307775 4.241078 5.305478 5.281290 44 H 9.823993 8.504108 10.603855 9.388731 10.407370 45 H 1.080621 3.394007 2.125333 3.863552 3.378814 46 H 3.383140 1.079584 3.861669 2.140835 3.386959 47 H 2.140117 3.862378 1.080218 3.399824 2.152151 48 H 3.863337 2.141622 3.399978 1.080356 2.150882 31 32 33 34 35 31 C 0.000000 32 H 9.764245 0.000000 33 H 8.371114 3.318625 0.000000 34 H 9.910793 2.561178 1.772614 0.000000 35 H 8.163239 3.051395 4.246438 4.686718 0.000000 36 H 9.900104 2.502384 4.719998 4.512772 1.770725 37 H 8.970858 2.478119 4.894917 4.821611 1.768287 38 H 8.714319 4.021780 2.545182 3.482324 3.454638 39 H 10.416917 4.278813 4.487999 4.651799 3.448861 40 H 13.901420 4.516184 6.118423 4.701594 6.455626 41 H 12.881948 5.766363 6.551580 6.204083 5.486733 42 H 11.964967 4.685947 3.630210 2.540512 6.708261 43 H 6.614180 5.154576 4.596364 5.166522 5.904796 44 H 11.433605 6.842564 4.767268 5.174722 7.103010 45 H 4.570259 6.834455 5.858506 6.893872 6.665197 46 H 4.584525 5.546378 4.580504 6.000781 3.685671 47 H 2.667771 8.937528 7.673791 8.976837 8.131864 48 H 2.667351 8.015420 6.768672 8.332137 5.953040 36 37 38 39 40 36 H 0.000000 37 H 1.767678 0.000000 38 H 3.935562 4.792843 0.000000 39 H 3.062278 4.609422 2.380732 0.000000 40 H 4.977121 6.181371 5.966349 4.938713 0.000000 41 H 4.436846 6.201844 4.705442 2.493247 4.286163 42 H 6.206876 6.988936 4.556942 5.337520 4.234202 43 H 6.830281 5.665702 6.565649 8.234461 9.341339 44 H 7.102168 8.264603 3.738221 4.568634 6.585420 45 H 7.989912 6.770189 7.381719 9.192354 11.158641 46 H 5.410919 4.802494 4.451606 5.925584 9.461366 47 H 9.690542 8.521874 8.767147 10.624951 13.251754 48 H 7.718435 7.075228 6.510485 7.982160 11.878129 41 42 43 44 45 41 H 0.000000 42 H 6.127804 0.000000 43 H 10.392917 7.469120 0.000000 44 H 5.467771 4.156336 9.292068 0.000000 45 H 11.550235 9.157845 2.244040 10.207157 0.000000 46 H 8.379003 8.122389 4.776641 7.799178 4.282110 47 H 13.082078 11.137403 4.688567 11.499727 2.448235 48 H 10.402837 10.324329 6.323715 9.442823 4.943875 46 47 48 46 H 0.000000 47 H 4.941885 0.000000 48 H 2.473587 4.291381 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900896 0.0620266 0.0603177 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.30181 -24.91745 -24.90632 -19.32178 -14.58141 Alpha occ. eigenvalues -- -14.51918 -14.48877 -14.48717 -14.48133 -10.41108 Alpha occ. eigenvalues -- -10.40728 -10.39580 -10.38444 -10.38386 -10.36576 Alpha occ. eigenvalues -- -10.36420 -10.35831 -10.35805 -10.35744 -10.34872 Alpha occ. eigenvalues -- -10.34297 -10.33832 -10.33602 -10.33517 -10.33224 Alpha occ. eigenvalues -- -10.32911 -10.32817 -10.32779 -10.32393 -10.32205 Alpha occ. eigenvalues -- -10.29889 -8.08936 -6.02604 -6.02262 -6.02006 Alpha occ. eigenvalues -- -1.27581 -1.26833 -1.12754 -1.07200 -1.00700 Alpha occ. eigenvalues -- -0.94552 -0.94277 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-0.462556 7 N -0.320861 8 N -0.511038 9 N -0.521496 10 C 0.206095 11 C -0.120269 12 C -0.075450 13 C 0.011127 14 C -0.327487 15 C 0.041585 16 C 0.321458 17 C -0.131061 18 C 0.246876 19 C -0.200015 20 C -0.157186 21 C 0.291094 22 C -0.358299 23 C 0.349864 24 C 0.061593 25 C 0.225929 26 C -0.133038 27 C -0.125875 28 C -0.093103 29 C -0.085719 30 C 0.042376 31 C 0.257678 32 H 0.142555 33 H 0.178132 34 H 0.163649 35 H 0.141601 36 H 0.125295 37 H 0.128799 38 H 0.338426 39 H 0.140290 40 H 0.156016 41 H 0.142605 42 H 0.176802 43 H 0.181866 44 H 0.153467 45 H 0.135401 46 H 0.141662 47 H 0.148269 48 H 0.147050 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.294827 2 F -0.304487 3 F -0.303364 4 O -0.235594 5 N -0.287066 6 N -0.462556 7 N -0.320861 8 N -0.511038 9 N -0.521496 10 C 0.206095 11 C 0.022286 12 C 0.266331 13 C 0.011127 14 C 0.068208 15 C 0.041585 16 C 0.321458 17 C 0.009230 18 C 0.246876 19 C -0.043999 20 C -0.014580 21 C 0.467896 22 C -0.176433 23 C 0.349864 24 C 0.061593 25 C 0.379396 26 C 0.002364 27 C 0.015787 28 C 0.055166 29 C 0.061331 30 C 0.042376 31 C 0.257678 Electronic spatial extent (au): = 17288.1935 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.0531 Y= -3.1369 Z= 5.3879 Tot= 8.0252 Quadrupole moment (field-independent basis, Debye-Ang): XX= -253.3836 YY= -188.3563 ZZ= -164.6862 XY= -1.7809 XZ= 27.5883 YZ= -5.6146 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.2415 YY= 13.7857 ZZ= 37.4558 XY= -1.7809 XZ= 27.5883 YZ= -5.6146 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -611.5331 YYY= 18.2026 ZZZ= -35.5119 XYY= 10.6285 XXY= -124.4415 XXZ= 231.9739 XZZ= -28.0491 YZZ= 13.4616 YYZ= -36.5725 XYZ= 28.4949 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25809.5501 YYYY= -2622.6165 ZZZZ= -1984.4939 XXXY= -289.5443 XXXZ= 1817.6235 YYYX= 481.7743 YYYZ= 4.6312 ZZZX= 101.3024 ZZZY= 96.3233 XXYY= -3791.1972 XXZZ= -3433.7134 YYZZ= -785.0474 XXYZ= 43.7623 YYXZ= 73.8022 ZZXY= 19.6593 N-N= 3.115333970038D+03 E-N=-1.043429270237D+04 KE= 1.783950583324D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\FOpt\RPW6B95D3\6-31G(d,p)\C22H17F2N 5O1S1\JACOL\17-Jun-2023\0\\# PW6B95D3/6-31g(d,p) nosymm opt=vtight fre q int=ultrafine scrf(cpcm, solvent=dmso)\\gaussian input\\0,1\S,0.7468 946933,-1.5641296438,2.5996042106\F,-3.5575904743,-0.9558075285,1.7297 361383\F,-6.9231940241,-0.9572343135,-1.5129834513\O,-0.7828386651,0.3 234787028,-1.2100534278\N,-2.1909018937,1.9859165279,0.8158819845\N,1. 5653099426,-1.0411742157,0.2334815158\N,-1.9831161012,2.7293451931,-0. 2919127961\N,-3.8068268191,3.4544786589,0.8114433129\N,8.6675325829,0. 7602212616,-1.7455442839\C,-1.5040549391,-0.1813882885,-0.1132039619\C ,-0.8629539886,-1.5427674056,0.2727225089\C,-1.381217957,0.8140328992, 1.0599580315\C,-2.9686233462,-0.3939902682,-0.4870997438\C,-0.77457375 8,-2.4704999042,-0.9356759603\C,0.4935554367,-1.3607228236,0.886911537 \C,-3.9296218683,-0.773397532,0.4428426679\C,-3.4072130988,-0.21290253 88,-1.7959491198\C,2.6584979704,-0.9324303688,1.0617214386\C,-5.260531 4976,-0.9693939438,0.1335978213\C,-4.7339255186,-0.3990494159,-2.15955 29153\C,-3.2867127999,2.4214415867,1.4499330169\C,2.3991908668,-1.1795 541067,2.3825932349\C,-5.6370874546,-0.774508008,-1.1830891382\C,3.955 9564534,-0.5729251792,0.4803694124\C,-2.9772256443,3.597038204,-0.2466 988842\C,5.1209437125,-0.5278099424,1.2538614675\C,4.037532004,-0.2665 291217,-0.8819504853\C,6.3330951457,-0.1846062393,0.6878136915\C,5.244 977096,0.0772927634,-1.4597182561\C,6.4014634358,0.1204249865,-0.67583 21384\C,7.6515510065,0.4735536852,-1.2657372563\H,-1.5161671593,-1.984 54025,1.0258115206\H,-0.3389481721,1.1159544426,1.1456494507\H,-1.7055 466952,0.3769141632,1.999105231\H,-0.1017415739,-2.0474768001,-1.67723 33592\H,-1.7563146416,-2.6069756832,-1.3859990176\H,-0.3937807305,-3.4 441356237,-0.6327728862\H,-1.027182875,1.2595092464,-1.3005056518\H,-2 .679512258,0.0752820958,-2.5395774776\H,-5.9717231083,-1.2593881535,0. 8912955895\H,-5.0668563084,-0.2576962757,-3.1767536047\H,-3.6540814685 ,1.9677219576,2.3551142054\H,3.0739139914,-1.1583487326,3.2208558195\H ,-3.0992859212,4.3564112319,-1.0007013331\H,5.0857777599,-0.7669940904 ,2.307092836\H,3.1379926118,-0.3014689785,-1.4778620937\H,7.2277041538 ,-0.1534122673,1.2924392661\H,5.299059897,0.3130560366,-2.5126476668\\ Version=ES64L-G16RevA.03\HF=-1797.5592719\RMSD=1.750e-09\RMSF=1.820e-0 6\Dipole=-1.9880493,-1.2341349,2.1197533\Quadrupole=-38.0968348,10.249 3552,27.8474796,-1.3240287,20.5112483,-4.1742852\PG=C01 [X(C22H17F2N5O 1S1)]\\@ A DANDELION FROM A LOVER MEANS MORE THAN AN ORCHID FROM A FRIEND. Job cpu time: 1 days 6 hours 37 minutes 52.5 seconds. Elapsed time: 0 days 7 hours 40 minutes 3.8 seconds. File lengths (MBytes): RWF= 302 Int= 0 D2E= 0 Chk= 27 Scr= 1 Normal termination of Gaussian 16 at Sat Jun 17 02:41:09 2023. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPW6B95D3/6-31G(d,p) F req ---------------------------------------------------------------------- 1/7=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,15=1,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,25=1,30=1,70=2,71=2,74=-76,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/7=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "/tmp/Gau-125083.chk" -------------- gaussian input -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). S,0,0.7468946933,-1.5641296438,2.5996042106 F,0,-3.5575904743,-0.9558075285,1.7297361383 F,0,-6.9231940241,-0.9572343135,-1.5129834513 O,0,-0.7828386651,0.3234787028,-1.2100534278 N,0,-2.1909018937,1.9859165279,0.8158819845 N,0,1.5653099426,-1.0411742157,0.2334815158 N,0,-1.9831161012,2.7293451931,-0.2919127961 N,0,-3.8068268191,3.4544786589,0.8114433129 N,0,8.6675325829,0.7602212616,-1.7455442839 C,0,-1.5040549391,-0.1813882885,-0.1132039619 C,0,-0.8629539886,-1.5427674056,0.2727225089 C,0,-1.381217957,0.8140328992,1.0599580315 C,0,-2.9686233462,-0.3939902682,-0.4870997438 C,0,-0.774573758,-2.4704999042,-0.9356759603 C,0,0.4935554367,-1.3607228236,0.886911537 C,0,-3.9296218683,-0.773397532,0.4428426679 C,0,-3.4072130988,-0.2129025388,-1.7959491198 C,0,2.6584979704,-0.9324303688,1.0617214386 C,0,-5.2605314976,-0.9693939438,0.1335978213 C,0,-4.7339255186,-0.3990494159,-2.1595529153 C,0,-3.2867127999,2.4214415867,1.4499330169 C,0,2.3991908668,-1.1795541067,2.3825932349 C,0,-5.6370874546,-0.774508008,-1.1830891382 C,0,3.9559564534,-0.5729251792,0.4803694124 C,0,-2.9772256443,3.597038204,-0.2466988842 C,0,5.1209437125,-0.5278099424,1.2538614675 C,0,4.037532004,-0.2665291217,-0.8819504853 C,0,6.3330951457,-0.1846062393,0.6878136915 C,0,5.244977096,0.0772927634,-1.4597182561 C,0,6.4014634358,0.1204249865,-0.6758321384 C,0,7.6515510065,0.4735536852,-1.2657372563 H,0,-1.5161671593,-1.98454025,1.0258115206 H,0,-0.3389481721,1.1159544426,1.1456494507 H,0,-1.7055466952,0.3769141632,1.999105231 H,0,-0.1017415739,-2.0474768001,-1.6772333592 H,0,-1.7563146416,-2.6069756832,-1.3859990176 H,0,-0.3937807305,-3.4441356237,-0.6327728862 H,0,-1.027182875,1.2595092464,-1.3005056518 H,0,-2.679512258,0.0752820958,-2.5395774776 H,0,-5.9717231083,-1.2593881535,0.8912955895 H,0,-5.0668563084,-0.2576962757,-3.1767536047 H,0,-3.6540814685,1.9677219576,2.3551142054 H,0,3.0739139914,-1.1583487326,3.2208558195 H,0,-3.0992859212,4.3564112319,-1.0007013331 H,0,5.0857777599,-0.7669940904,2.307092836 H,0,3.1379926118,-0.3014689785,-1.4778620937 H,0,7.2277041538,-0.1534122673,1.2924392661 H,0,5.299059897,0.3130560366,-2.5126476668 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7432 calculate D2E/DX2 analytically ! ! R2 R(1,22) 1.7103 calculate D2E/DX2 analytically ! ! R3 R(2,16) 1.352 calculate D2E/DX2 analytically ! ! R4 R(3,23) 1.3403 calculate D2E/DX2 analytically ! ! R5 R(4,10) 1.4065 calculate D2E/DX2 analytically ! ! R6 R(4,38) 0.9716 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.3502 calculate D2E/DX2 analytically ! ! R8 R(5,12) 1.4452 calculate D2E/DX2 analytically ! ! R9 R(5,21) 1.3388 calculate D2E/DX2 analytically ! ! R10 R(6,15) 1.2953 calculate D2E/DX2 analytically ! ! R11 R(6,18) 1.3758 calculate D2E/DX2 analytically ! ! R12 R(7,25) 1.3203 calculate D2E/DX2 analytically ! ! R13 R(8,21) 1.3211 calculate D2E/DX2 analytically ! ! R14 R(8,25) 1.3521 calculate D2E/DX2 analytically ! ! R15 R(9,31) 1.1596 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.5535 calculate D2E/DX2 analytically ! ! R17 R(10,12) 1.5435 calculate D2E/DX2 analytically ! ! R18 R(10,13) 1.5264 calculate D2E/DX2 analytically ! ! R19 R(11,14) 1.526 calculate D2E/DX2 analytically ! ! R20 R(11,15) 1.5002 calculate D2E/DX2 analytically ! ! R21 R(11,32) 1.0904 calculate D2E/DX2 analytically ! ! R22 R(12,33) 1.0885 calculate D2E/DX2 analytically ! ! R23 R(12,34) 1.0855 calculate D2E/DX2 analytically ! ! R24 R(13,16) 1.3901 calculate D2E/DX2 analytically ! ! R25 R(13,17) 1.3922 calculate D2E/DX2 analytically ! ! R26 R(14,35) 1.087 calculate D2E/DX2 analytically ! ! R27 R(14,36) 1.0887 calculate D2E/DX2 analytically ! ! R28 R(14,37) 1.0884 calculate D2E/DX2 analytically ! ! R29 R(16,19) 1.3804 calculate D2E/DX2 analytically ! ! R30 R(17,20) 1.3882 calculate D2E/DX2 analytically ! ! R31 R(17,39) 1.0796 calculate D2E/DX2 analytically ! ! R32 R(18,22) 1.3686 calculate D2E/DX2 analytically ! ! R33 R(18,24) 1.4665 calculate D2E/DX2 analytically ! ! R34 R(19,23) 1.3833 calculate D2E/DX2 analytically ! ! R35 R(19,40) 1.0789 calculate D2E/DX2 analytically ! ! R36 R(20,23) 1.3821 calculate D2E/DX2 analytically ! ! R37 R(20,41) 1.0796 calculate D2E/DX2 analytically ! ! R38 R(21,42) 1.0771 calculate D2E/DX2 analytically ! ! R39 R(22,43) 1.0763 calculate D2E/DX2 analytically ! ! R40 R(24,26) 1.3991 calculate D2E/DX2 analytically ! ! R41 R(24,27) 1.3987 calculate D2E/DX2 analytically ! ! R42 R(25,44) 1.0771 calculate D2E/DX2 analytically ! ! R43 R(26,28) 1.3811 calculate D2E/DX2 analytically ! ! R44 R(26,45) 1.0806 calculate D2E/DX2 analytically ! ! R45 R(27,29) 1.382 calculate D2E/DX2 analytically ! ! R46 R(27,46) 1.0796 calculate D2E/DX2 analytically ! ! R47 R(28,30) 1.399 calculate D2E/DX2 analytically ! ! R48 R(28,47) 1.0802 calculate D2E/DX2 analytically ! ! R49 R(29,30) 1.3978 calculate D2E/DX2 analytically ! ! R50 R(29,48) 1.0804 calculate D2E/DX2 analytically ! ! R51 R(30,31) 1.4267 calculate D2E/DX2 analytically ! ! A1 A(15,1,22) 89.3983 calculate D2E/DX2 analytically ! ! A2 A(10,4,38) 106.8257 calculate D2E/DX2 analytically ! ! A3 A(7,5,12) 119.9229 calculate D2E/DX2 analytically ! ! A4 A(7,5,21) 109.5969 calculate D2E/DX2 analytically ! ! A5 A(12,5,21) 129.969 calculate D2E/DX2 analytically ! ! A6 A(15,6,18) 111.9171 calculate D2E/DX2 analytically ! ! A7 A(5,7,25) 102.5848 calculate D2E/DX2 analytically ! ! A8 A(21,8,25) 102.6567 calculate D2E/DX2 analytically ! ! A9 A(4,10,11) 107.2591 calculate D2E/DX2 analytically ! ! A10 A(4,10,12) 108.6901 calculate D2E/DX2 analytically ! ! A11 A(4,10,13) 110.5472 calculate D2E/DX2 analytically ! ! A12 A(11,10,12) 110.0908 calculate D2E/DX2 analytically ! ! A13 A(11,10,13) 109.5578 calculate D2E/DX2 analytically ! ! A14 A(12,10,13) 110.6324 calculate D2E/DX2 analytically ! ! A15 A(10,11,14) 111.0969 calculate D2E/DX2 analytically ! ! A16 A(10,11,15) 111.6253 calculate D2E/DX2 analytically ! ! A17 A(10,11,32) 106.2243 calculate D2E/DX2 analytically ! ! A18 A(14,11,15) 110.2188 calculate D2E/DX2 analytically ! ! A19 A(14,11,32) 109.5901 calculate D2E/DX2 analytically ! ! A20 A(15,11,32) 107.9442 calculate D2E/DX2 analytically ! ! A21 A(5,12,10) 110.4882 calculate D2E/DX2 analytically ! ! A22 A(5,12,33) 108.9566 calculate D2E/DX2 analytically ! ! A23 A(5,12,34) 107.7744 calculate D2E/DX2 analytically ! ! A24 A(10,12,33) 108.3566 calculate D2E/DX2 analytically ! ! A25 A(10,12,34) 111.9706 calculate D2E/DX2 analytically ! ! A26 A(33,12,34) 109.2497 calculate D2E/DX2 analytically ! ! A27 A(10,13,16) 122.5115 calculate D2E/DX2 analytically ! ! A28 A(10,13,17) 120.9596 calculate D2E/DX2 analytically ! ! A29 A(16,13,17) 116.5289 calculate D2E/DX2 analytically ! ! A30 A(11,14,35) 109.8448 calculate D2E/DX2 analytically ! ! A31 A(11,14,36) 110.581 calculate D2E/DX2 analytically ! ! A32 A(11,14,37) 110.1031 calculate D2E/DX2 analytically ! ! A33 A(35,14,36) 108.9521 calculate D2E/DX2 analytically ! ! A34 A(35,14,37) 108.7486 calculate D2E/DX2 analytically ! ! A35 A(36,14,37) 108.5698 calculate D2E/DX2 analytically ! ! A36 A(1,15,6) 113.8392 calculate D2E/DX2 analytically ! ! A37 A(1,15,11) 121.2982 calculate D2E/DX2 analytically ! ! A38 A(6,15,11) 124.8618 calculate D2E/DX2 analytically ! ! A39 A(2,16,13) 118.9068 calculate D2E/DX2 analytically ! ! A40 A(2,16,19) 117.3496 calculate D2E/DX2 analytically ! ! A41 A(13,16,19) 123.7419 calculate D2E/DX2 analytically ! ! A42 A(13,17,20) 121.998 calculate D2E/DX2 analytically ! ! A43 A(13,17,39) 118.0294 calculate D2E/DX2 analytically ! ! A44 A(20,17,39) 119.9717 calculate D2E/DX2 analytically ! ! A45 A(6,18,22) 114.5944 calculate D2E/DX2 analytically ! ! A46 A(6,18,24) 118.9285 calculate D2E/DX2 analytically ! ! A47 A(22,18,24) 126.477 calculate D2E/DX2 analytically ! ! A48 A(16,19,23) 117.111 calculate D2E/DX2 analytically ! ! A49 A(16,19,40) 121.0916 calculate D2E/DX2 analytically ! ! A50 A(23,19,40) 121.7972 calculate D2E/DX2 analytically ! ! A51 A(17,20,23) 118.4191 calculate D2E/DX2 analytically ! ! A52 A(17,20,41) 121.5987 calculate D2E/DX2 analytically ! ! A53 A(23,20,41) 119.9822 calculate D2E/DX2 analytically ! ! A54 A(5,21,8) 110.3475 calculate D2E/DX2 analytically ! ! A55 A(5,21,42) 122.6914 calculate D2E/DX2 analytically ! ! A56 A(8,21,42) 126.9599 calculate D2E/DX2 analytically ! ! A57 A(1,22,18) 110.2497 calculate D2E/DX2 analytically ! ! A58 A(1,22,43) 120.7472 calculate D2E/DX2 analytically ! ! A59 A(18,22,43) 129.003 calculate D2E/DX2 analytically ! ! A60 A(3,23,19) 118.4446 calculate D2E/DX2 analytically ! ! A61 A(3,23,20) 119.3544 calculate D2E/DX2 analytically ! ! A62 A(19,23,20) 122.201 calculate D2E/DX2 analytically ! ! A63 A(18,24,26) 121.697 calculate D2E/DX2 analytically ! ! A64 A(18,24,27) 119.4327 calculate D2E/DX2 analytically ! ! A65 A(26,24,27) 118.8702 calculate D2E/DX2 analytically ! ! A66 A(7,25,8) 114.8019 calculate D2E/DX2 analytically ! ! A67 A(7,25,44) 121.6483 calculate D2E/DX2 analytically ! ! A68 A(8,25,44) 123.5491 calculate D2E/DX2 analytically ! ! A69 A(24,26,28) 120.8119 calculate D2E/DX2 analytically ! ! A70 A(24,26,45) 120.3046 calculate D2E/DX2 analytically ! ! A71 A(28,26,45) 118.8828 calculate D2E/DX2 analytically ! ! A72 A(24,27,29) 120.8393 calculate D2E/DX2 analytically ! ! A73 A(24,27,46) 118.8115 calculate D2E/DX2 analytically ! ! A74 A(29,27,46) 120.3492 calculate D2E/DX2 analytically ! ! A75 A(26,28,30) 119.7722 calculate D2E/DX2 analytically ! ! A76 A(26,28,47) 120.3065 calculate D2E/DX2 analytically ! ! A77 A(30,28,47) 119.921 calculate D2E/DX2 analytically ! ! A78 A(27,29,30) 119.7415 calculate D2E/DX2 analytically ! ! A79 A(27,29,48) 120.3631 calculate D2E/DX2 analytically ! ! A80 A(30,29,48) 119.8953 calculate D2E/DX2 analytically ! ! A81 A(28,30,29) 119.9648 calculate D2E/DX2 analytically ! ! A82 A(28,30,31) 119.9878 calculate D2E/DX2 analytically ! ! A83 A(29,30,31) 120.0474 calculate D2E/DX2 analytically ! ! A84 L(9,31,30,47,-1) 180.0146 calculate D2E/DX2 analytically ! ! A85 L(9,31,30,47,-2) 180.0243 calculate D2E/DX2 analytically ! ! D1 D(22,1,15,6) 0.325 calculate D2E/DX2 analytically ! ! D2 D(22,1,15,11) -179.3678 calculate D2E/DX2 analytically ! ! D3 D(15,1,22,18) -0.2852 calculate D2E/DX2 analytically ! ! D4 D(15,1,22,43) 179.7934 calculate D2E/DX2 analytically ! ! D5 D(38,4,10,11) -165.5752 calculate D2E/DX2 analytically ! ! D6 D(38,4,10,12) -46.5739 calculate D2E/DX2 analytically ! ! D7 D(38,4,10,13) 75.031 calculate D2E/DX2 analytically ! ! D8 D(12,5,7,25) 173.4216 calculate D2E/DX2 analytically ! ! D9 D(21,5,7,25) 0.8278 calculate D2E/DX2 analytically ! ! D10 D(7,5,12,10) -57.9463 calculate D2E/DX2 analytically ! ! D11 D(7,5,12,33) 60.9887 calculate D2E/DX2 analytically ! ! D12 D(7,5,12,34) 179.4247 calculate D2E/DX2 analytically ! ! D13 D(21,5,12,10) 112.9366 calculate D2E/DX2 analytically ! ! D14 D(21,5,12,33) -128.1284 calculate D2E/DX2 analytically ! ! D15 D(21,5,12,34) -9.6925 calculate D2E/DX2 analytically ! ! D16 D(7,5,21,8) -1.1925 calculate D2E/DX2 analytically ! ! D17 D(7,5,21,42) 179.18 calculate D2E/DX2 analytically ! ! D18 D(12,5,21,8) -172.8103 calculate D2E/DX2 analytically ! ! D19 D(12,5,21,42) 7.5621 calculate D2E/DX2 analytically ! ! D20 D(18,6,15,1) -0.2657 calculate D2E/DX2 analytically ! ! D21 D(18,6,15,11) 179.4143 calculate D2E/DX2 analytically ! ! D22 D(15,6,18,22) 0.038 calculate D2E/DX2 analytically ! ! D23 D(15,6,18,24) -179.8646 calculate D2E/DX2 analytically ! ! D24 D(5,7,25,8) -0.2195 calculate D2E/DX2 analytically ! ! D25 D(5,7,25,44) 179.4784 calculate D2E/DX2 analytically ! ! D26 D(25,8,21,5) 0.9768 calculate D2E/DX2 analytically ! ! D27 D(25,8,21,42) -179.4154 calculate D2E/DX2 analytically ! ! D28 D(21,8,25,7) -0.4642 calculate D2E/DX2 analytically ! ! D29 D(21,8,25,44) 179.8444 calculate D2E/DX2 analytically ! ! D30 D(4,10,11,14) -53.0309 calculate D2E/DX2 analytically ! ! D31 D(4,10,11,15) 70.4343 calculate D2E/DX2 analytically ! ! D32 D(4,10,11,32) -172.1448 calculate D2E/DX2 analytically ! ! D33 D(12,10,11,14) -171.1261 calculate D2E/DX2 analytically ! ! D34 D(12,10,11,15) -47.6609 calculate D2E/DX2 analytically ! ! D35 D(12,10,11,32) 69.76 calculate D2E/DX2 analytically ! ! D36 D(13,10,11,14) 66.9958 calculate D2E/DX2 analytically ! ! D37 D(13,10,11,15) -169.539 calculate D2E/DX2 analytically ! ! D38 D(13,10,11,32) -52.1181 calculate D2E/DX2 analytically ! ! D39 D(4,10,12,5) 73.7935 calculate D2E/DX2 analytically ! ! D40 D(4,10,12,33) -45.5052 calculate D2E/DX2 analytically ! ! D41 D(4,10,12,34) -166.0644 calculate D2E/DX2 analytically ! ! D42 D(11,10,12,5) -168.9974 calculate D2E/DX2 analytically ! ! D43 D(11,10,12,33) 71.7038 calculate D2E/DX2 analytically ! ! D44 D(11,10,12,34) -48.8554 calculate D2E/DX2 analytically ! ! D45 D(13,10,12,5) -47.7594 calculate D2E/DX2 analytically ! ! D46 D(13,10,12,33) -167.0581 calculate D2E/DX2 analytically ! ! D47 D(13,10,12,34) 72.3827 calculate D2E/DX2 analytically ! ! D48 D(4,10,13,16) -174.1855 calculate D2E/DX2 analytically ! ! D49 D(4,10,13,17) 5.7942 calculate D2E/DX2 analytically ! ! D50 D(11,10,13,16) 67.8186 calculate D2E/DX2 analytically ! ! D51 D(11,10,13,17) -112.2018 calculate D2E/DX2 analytically ! ! D52 D(12,10,13,16) -53.7343 calculate D2E/DX2 analytically ! ! D53 D(12,10,13,17) 126.2454 calculate D2E/DX2 analytically ! ! D54 D(10,11,14,35) 64.5387 calculate D2E/DX2 analytically ! ! D55 D(10,11,14,36) -55.7489 calculate D2E/DX2 analytically ! ! D56 D(10,11,14,37) -175.7274 calculate D2E/DX2 analytically ! ! D57 D(15,11,14,35) -59.7278 calculate D2E/DX2 analytically ! ! D58 D(15,11,14,36) 179.9847 calculate D2E/DX2 analytically ! ! D59 D(15,11,14,37) 60.0061 calculate D2E/DX2 analytically ! ! D60 D(32,11,14,35) -178.3851 calculate D2E/DX2 analytically ! ! D61 D(32,11,14,36) 61.3274 calculate D2E/DX2 analytically ! ! D62 D(32,11,14,37) -58.6512 calculate D2E/DX2 analytically ! ! D63 D(10,11,15,1) 105.6929 calculate D2E/DX2 analytically ! ! D64 D(10,11,15,6) -73.9646 calculate D2E/DX2 analytically ! ! D65 D(14,11,15,1) -130.3456 calculate D2E/DX2 analytically ! ! D66 D(14,11,15,6) 49.9968 calculate D2E/DX2 analytically ! ! D67 D(32,11,15,1) -10.6859 calculate D2E/DX2 analytically ! ! D68 D(32,11,15,6) 169.6565 calculate D2E/DX2 analytically ! ! D69 D(10,13,16,2) 0.3207 calculate D2E/DX2 analytically ! ! D70 D(10,13,16,19) 179.8351 calculate D2E/DX2 analytically ! ! D71 D(17,13,16,2) -179.6598 calculate D2E/DX2 analytically ! ! D72 D(17,13,16,19) -0.1454 calculate D2E/DX2 analytically ! ! D73 D(10,13,17,20) -179.9367 calculate D2E/DX2 analytically ! ! D74 D(10,13,17,39) 0.4343 calculate D2E/DX2 analytically ! ! D75 D(16,13,17,20) 0.0441 calculate D2E/DX2 analytically ! ! D76 D(16,13,17,39) -179.5849 calculate D2E/DX2 analytically ! ! D77 D(2,16,19,23) 179.6653 calculate D2E/DX2 analytically ! ! D78 D(2,16,19,40) -0.1731 calculate D2E/DX2 analytically ! ! D79 D(13,16,19,23) 0.1439 calculate D2E/DX2 analytically ! ! D80 D(13,16,19,40) -179.6944 calculate D2E/DX2 analytically ! ! D81 D(13,17,20,23) 0.0499 calculate D2E/DX2 analytically ! ! D82 D(13,17,20,41) -179.9437 calculate D2E/DX2 analytically ! ! D83 D(39,17,20,23) 179.6718 calculate D2E/DX2 analytically ! ! D84 D(39,17,20,41) -0.3218 calculate D2E/DX2 analytically ! ! D85 D(6,18,22,1) 0.2061 calculate D2E/DX2 analytically ! ! D86 D(6,18,22,43) -179.8808 calculate D2E/DX2 analytically ! ! D87 D(24,18,22,1) -179.9 calculate D2E/DX2 analytically ! ! D88 D(24,18,22,43) 0.0132 calculate D2E/DX2 analytically ! ! D89 D(6,18,24,26) -175.9485 calculate D2E/DX2 analytically ! ! D90 D(6,18,24,27) 4.0342 calculate D2E/DX2 analytically ! ! D91 D(22,18,24,26) 4.1617 calculate D2E/DX2 analytically ! ! D92 D(22,18,24,27) -175.8556 calculate D2E/DX2 analytically ! ! D93 D(16,19,23,3) -179.9838 calculate D2E/DX2 analytically ! ! D94 D(16,19,23,20) -0.0399 calculate D2E/DX2 analytically ! ! D95 D(40,19,23,3) -0.1467 calculate D2E/DX2 analytically ! ! D96 D(40,19,23,20) 179.7972 calculate D2E/DX2 analytically ! ! D97 D(17,20,23,3) 179.8909 calculate D2E/DX2 analytically ! ! D98 D(17,20,23,19) -0.0525 calculate D2E/DX2 analytically ! ! D99 D(41,20,23,3) -0.1155 calculate D2E/DX2 analytically ! ! D100 D(41,20,23,19) 179.9412 calculate D2E/DX2 analytically ! ! D101 D(18,24,26,28) -179.8873 calculate D2E/DX2 analytically ! ! D102 D(18,24,26,45) 0.4175 calculate D2E/DX2 analytically ! ! D103 D(27,24,26,28) 0.1299 calculate D2E/DX2 analytically ! ! D104 D(27,24,26,45) -179.5653 calculate D2E/DX2 analytically ! ! D105 D(18,24,27,29) 179.9353 calculate D2E/DX2 analytically ! ! D106 D(18,24,27,46) 0.0274 calculate D2E/DX2 analytically ! ! D107 D(26,24,27,29) -0.0815 calculate D2E/DX2 analytically ! ! D108 D(26,24,27,46) -179.9894 calculate D2E/DX2 analytically ! ! D109 D(24,26,28,30) -0.0967 calculate D2E/DX2 analytically ! ! D110 D(24,26,28,47) -179.9321 calculate D2E/DX2 analytically ! ! D111 D(45,26,28,30) 179.6027 calculate D2E/DX2 analytically ! ! D112 D(45,26,28,47) -0.2326 calculate D2E/DX2 analytically ! ! D113 D(24,27,29,30) 0.0009 calculate D2E/DX2 analytically ! ! D114 D(24,27,29,48) -179.9653 calculate D2E/DX2 analytically ! ! D115 D(46,27,29,30) 179.9073 calculate D2E/DX2 analytically ! ! D116 D(46,27,29,48) -0.0588 calculate D2E/DX2 analytically ! ! D117 D(26,28,30,29) 0.0139 calculate D2E/DX2 analytically ! ! D118 D(26,28,30,31) -179.9048 calculate D2E/DX2 analytically ! ! D119 D(47,28,30,29) 179.8499 calculate D2E/DX2 analytically ! ! D120 D(47,28,30,31) -0.0688 calculate D2E/DX2 analytically ! ! D121 D(27,29,30,28) 0.0337 calculate D2E/DX2 analytically ! ! D122 D(27,29,30,31) 179.9524 calculate D2E/DX2 analytically ! ! D123 D(48,29,30,28) -180.0 calculate D2E/DX2 analytically ! ! D124 D(48,29,30,31) -0.0813 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746895 -1.564130 2.599604 2 9 0 -3.557590 -0.955808 1.729736 3 9 0 -6.923194 -0.957234 -1.512983 4 8 0 -0.782839 0.323479 -1.210053 5 7 0 -2.190902 1.985917 0.815882 6 7 0 1.565310 -1.041174 0.233482 7 7 0 -1.983116 2.729345 -0.291913 8 7 0 -3.806827 3.454479 0.811443 9 7 0 8.667533 0.760221 -1.745544 10 6 0 -1.504055 -0.181388 -0.113204 11 6 0 -0.862954 -1.542767 0.272723 12 6 0 -1.381218 0.814033 1.059958 13 6 0 -2.968623 -0.393990 -0.487100 14 6 0 -0.774574 -2.470500 -0.935676 15 6 0 0.493555 -1.360723 0.886912 16 6 0 -3.929622 -0.773398 0.442843 17 6 0 -3.407213 -0.212903 -1.795949 18 6 0 2.658498 -0.932430 1.061721 19 6 0 -5.260531 -0.969394 0.133598 20 6 0 -4.733926 -0.399049 -2.159553 21 6 0 -3.286713 2.421442 1.449933 22 6 0 2.399191 -1.179554 2.382593 23 6 0 -5.637087 -0.774508 -1.183089 24 6 0 3.955956 -0.572925 0.480369 25 6 0 -2.977226 3.597038 -0.246699 26 6 0 5.120944 -0.527810 1.253861 27 6 0 4.037532 -0.266529 -0.881950 28 6 0 6.333095 -0.184606 0.687814 29 6 0 5.244977 0.077293 -1.459718 30 6 0 6.401463 0.120425 -0.675832 31 6 0 7.651551 0.473554 -1.265737 32 1 0 -1.516167 -1.984540 1.025812 33 1 0 -0.338948 1.115954 1.145649 34 1 0 -1.705547 0.376914 1.999105 35 1 0 -0.101742 -2.047477 -1.677233 36 1 0 -1.756315 -2.606976 -1.385999 37 1 0 -0.393781 -3.444136 -0.632773 38 1 0 -1.027183 1.259509 -1.300506 39 1 0 -2.679512 0.075282 -2.539577 40 1 0 -5.971723 -1.259388 0.891296 41 1 0 -5.066856 -0.257696 -3.176754 42 1 0 -3.654081 1.967722 2.355114 43 1 0 3.073914 -1.158349 3.220856 44 1 0 -3.099286 4.356411 -1.000701 45 1 0 5.085778 -0.766994 2.307093 46 1 0 3.137993 -0.301469 -1.477862 47 1 0 7.227704 -0.153412 1.292439 48 1 0 5.299060 0.313056 -2.512648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433432 0.000000 3 F 8.724217 4.673598 0.000000 4 O 4.518478 4.240069 6.279805 0.000000 5 N 4.941168 3.369971 6.039896 2.975022 0.000000 6 N 2.557699 5.337619 8.666711 3.075691 4.859176 7 N 5.852158 4.488472 6.283809 2.841099 1.350211 8 N 7.008590 4.511763 5.880299 4.799387 2.183554 9 N 9.328420 12.824818 15.686762 9.475601 11.223584 10 C 3.786565 2.865861 5.650521 1.406457 2.456048 11 C 2.829567 3.119051 6.344927 2.384936 3.809210 12 C 3.543308 2.884014 6.361675 2.398260 1.445155 13 C 4.970115 2.361542 4.124113 2.411447 2.822511 14 C 3.954059 4.140519 6.358364 2.807431 4.993354 15 C 1.743236 4.157655 7.805797 2.977076 4.290845 16 C 5.210248 1.351953 3.580576 3.719872 3.282700 17 C 6.197041 3.606241 3.605027 2.741955 3.624345 18 C 2.533447 6.251923 9.921620 4.310576 5.665145 19 C 6.521048 2.334063 2.340048 4.850428 4.315321 20 C 7.351624 4.101257 2.350004 4.127309 4.583475 21 C 5.785889 3.399629 5.780858 4.212643 1.338844 22 C 1.710285 5.996626 10.106028 5.029068 5.791696 23 C 7.462406 3.583536 1.340257 4.976950 4.846857 24 C 3.971362 7.626330 11.066936 5.110504 6.666641 25 C 6.971956 4.997151 6.157560 4.057041 2.084010 26 C 4.692258 8.702103 12.365318 6.453698 7.744271 27 C 4.963193 8.061135 11.000581 4.867416 6.837363 28 C 6.063305 9.975270 13.459928 7.382179 8.796937 29 C 6.277349 9.419401 12.212185 6.038005 8.007090 30 C 6.748359 10.301834 13.394352 7.206998 8.918184 31 C 8.171126 11.690200 14.646893 8.435909 10.173213 32 H 2.788372 2.391905 6.061087 3.296030 4.032848 33 H 3.236648 3.872081 7.397211 2.524756 2.072514 34 H 3.184764 2.297558 6.429507 3.339602 2.055353 35 H 4.386929 4.974141 6.909980 2.510693 5.181552 36 H 4.820645 3.959641 5.425349 3.092923 5.111928 37 H 3.909453 4.667217 7.042208 3.831388 5.900315 38 H 5.131388 4.526915 6.302543 0.971617 2.522104 39 H 6.390550 4.478974 4.486515 2.329508 3.892091 40 H 6.939093 2.573554 2.603296 5.817702 4.983202 41 H 8.298962 5.180626 2.589107 4.749577 5.407962 42 H 5.648216 2.991226 5.848474 4.863948 2.123785 43 H 2.442464 6.800096 11.063085 6.058326 6.587002 44 H 7.925157 5.990409 6.566547 4.655567 3.121599 45 H 4.421187 8.664687 12.603356 6.928211 7.921635 46 H 4.892585 7.453031 10.082596 3.979347 6.236226 47 H 6.760155 10.823939 14.448683 8.405872 9.670262 48 H 7.097968 9.901924 12.328684 6.219835 8.365232 6 7 8 9 10 6 N 0.000000 7 N 5.204247 0.000000 8 N 7.028854 2.251474 0.000000 9 N 7.589673 10.928257 13.015639 0.000000 10 C 3.206310 2.955301 4.401961 10.344678 0.000000 11 C 2.479839 4.452474 5.824867 10.010361 1.553481 12 C 3.578671 2.420384 3.594063 10.433174 1.543458 13 C 4.636231 3.280937 4.147229 11.760783 1.526420 14 C 2.980764 5.377118 6.881305 10.012333 2.539416 15 C 1.295276 4.924651 6.456404 8.845458 2.526165 16 C 5.505435 4.074059 4.245690 12.877474 2.557936 17 C 5.434207 3.598194 4.517507 12.114000 2.540597 18 C 1.375815 6.065106 7.817163 6.845021 4.389916 19 C 6.826950 4.960159 4.705675 14.160286 3.846164 20 C 6.768996 4.565291 4.953384 13.457875 3.829750 21 C 6.083715 2.197316 1.321118 12.484979 3.520794 22 C 2.309370 6.452681 7.903001 7.752184 4.739269 23 C 7.345224 5.140300 5.021189 14.397705 4.310267 24 C 2.448551 6.839151 8.751594 5.378747 5.506120 25 C 6.509855 1.320299 1.352119 12.078678 4.057654 26 C 3.734602 7.966564 9.785675 4.820140 6.773440 27 C 2.820664 6.750675 8.845759 4.820468 5.595302 28 C 4.865378 8.866248 10.773868 3.501932 7.877980 29 C 4.202124 7.787328 9.924652 3.501710 6.886904 30 C 5.056139 8.789484 10.841452 2.586251 7.931259 31 C 6.448596 9.943025 12.020608 1.159574 9.251076 32 H 3.318618 4.916824 5.905591 10.905130 2.132806 33 H 3.018518 2.715309 4.196019 9.465846 2.150647 34 H 3.978304 3.295412 3.911179 11.034949 2.194117 35 H 2.728101 5.317585 7.084679 9.208040 2.809797 36 H 4.013433 5.452044 6.765692 10.960104 2.750839 37 H 3.219108 6.383889 7.831061 10.050984 3.485424 38 H 3.790420 2.022742 4.123668 9.717760 1.926987 39 H 5.191806 3.546973 4.890721 11.395396 2.708296 40 H 7.568831 5.763589 5.187841 15.011314 4.704377 41 H 7.498611 5.172444 5.592283 13.846225 4.699438 42 H 6.387239 3.221637 2.148650 13.042072 3.915850 43 H 3.348734 7.281982 8.627169 7.722345 5.747017 44 H 7.239861 2.096559 2.144287 12.326613 4.891220 45 H 4.094964 8.303522 9.956717 5.620073 7.044620 46 H 2.439096 6.067789 8.220619 5.636901 4.839971 47 H 5.828569 9.780576 11.619342 3.483845 8.844220 48 H 4.828670 7.987503 10.189960 3.483534 7.230780 11 12 13 14 15 11 C 0.000000 12 C 2.538276 0.000000 13 C 2.516120 2.524394 0.000000 14 C 1.526016 3.890852 3.054008 0.000000 15 C 1.500162 2.876505 3.848267 2.482253 0.000000 16 C 3.166279 3.065148 1.390058 3.838593 4.484043 17 C 3.538530 3.649035 1.392207 3.573179 4.871471 18 C 3.660007 4.401073 5.861165 4.259253 2.213813 19 C 4.436981 4.368962 2.443194 4.849792 5.816368 20 C 4.712587 4.803901 2.431752 4.633060 6.126363 21 C 4.793264 2.523243 3.432191 5.994419 5.377006 22 C 3.901931 4.473840 6.137237 4.769720 2.429266 23 C 5.049947 5.066276 2.783863 5.155739 6.497179 24 C 4.919920 5.544818 6.994128 5.289980 3.574090 25 C 5.581894 3.464060 3.998271 6.491640 6.157174 26 C 6.148155 6.642006 8.275865 6.582191 4.716049 27 C 5.193921 5.856746 7.018430 5.293084 4.109246 28 C 7.334850 7.787580 9.377965 7.640680 5.960127 29 C 6.552310 7.127273 8.284403 6.557504 5.490953 30 C 7.512505 8.004011 9.386094 7.633867 6.288032 31 C 8.884211 9.333579 10.683961 8.931740 7.696452 32 H 1.090410 2.802033 2.632181 2.152568 2.108892 33 H 2.846996 1.088497 3.443979 4.169453 2.625631 34 H 2.715794 1.085477 2.893246 4.193736 3.015362 35 H 2.153254 4.161432 3.517022 1.086995 2.720450 36 H 2.163791 4.222168 2.678622 1.088683 3.432373 37 H 2.157602 4.687469 3.994299 1.088448 2.727162 38 H 3.217883 2.428081 2.676730 3.756312 3.736717 39 H 3.718467 3.897175 2.125198 3.561221 4.885826 40 H 5.153878 5.039867 3.415772 5.640477 6.466074 41 H 5.587762 5.716840 3.414000 5.323779 6.974828 42 H 4.944723 2.859080 3.758420 6.230464 5.516979 43 H 4.933376 5.329913 7.130599 5.814581 3.485183 44 H 6.436078 4.443706 4.779872 7.212159 7.011221 45 H 6.334658 6.773258 8.533465 6.910948 4.843339 46 H 4.540148 5.301711 6.187158 4.506311 3.702326 47 H 8.272175 8.666230 10.353247 8.623795 6.853525 48 H 7.012331 7.592141 8.541507 6.864696 6.119756 16 17 18 19 20 16 C 0.000000 17 C 2.366274 0.000000 18 C 6.619035 6.743653 0.000000 19 C 1.380350 2.780327 7.973318 0.000000 20 C 2.749455 1.388173 8.081400 2.420981 0.000000 21 C 3.410947 4.182110 6.837009 4.138413 4.803955 22 C 6.631852 7.218654 1.368581 7.985831 8.492445 23 C 2.357773 2.379777 8.595397 1.383271 1.382083 24 C 7.888215 7.715407 1.466497 9.231527 9.083693 25 C 4.525841 4.135301 7.347750 5.119611 4.765891 26 C 9.090149 9.062559 2.502853 10.451077 10.430073 27 C 8.092437 7.500833 2.474474 9.379730 8.865004 28 C 10.282512 10.052039 3.768516 11.633367 11.429454 29 C 9.408330 8.663582 3.750610 10.677075 10.014748 30 C 10.429845 9.878052 4.258801 11.740741 11.245807 31 C 11.772752 11.092728 5.685458 13.067598 12.448308 32 H 2.762514 3.831069 4.305352 3.980808 4.797322 33 H 4.117830 4.453438 3.631475 5.440120 5.703983 34 H 2.948166 4.200713 4.651662 4.234452 5.202657 35 H 4.557485 3.782314 4.045259 5.572655 4.940352 36 H 3.380819 2.936854 5.318459 4.155765 3.786752 37 H 4.559821 4.568875 4.300742 5.513341 5.517288 38 H 3.949193 2.842183 4.895810 4.994587 4.150749 39 H 3.343331 1.079621 6.517606 3.859906 2.142434 40 H 2.146503 3.859162 8.638094 1.078886 3.402940 41 H 3.828933 2.159408 8.837479 3.391526 1.079593 42 H 3.353571 4.695465 7.066287 4.017769 5.210556 43 H 7.544207 8.250285 2.210310 8.889873 9.512502 44 H 5.393349 4.648211 8.085636 5.858483 5.160367 45 H 9.206134 9.448432 2.733131 10.574080 10.794113 46 H 7.339141 6.553529 2.660359 8.577770 7.901982 47 H 11.206789 11.074437 4.640878 12.568404 12.452195 48 H 9.751096 8.751542 4.615183 10.961399 10.064421 21 22 23 24 25 21 C 0.000000 22 C 6.794595 0.000000 23 C 4.761424 8.801132 0.000000 24 C 7.896996 2.531792 9.738286 0.000000 25 C 2.087192 7.657341 5.202125 8.123191 0.000000 26 C 8.912083 3.017738 11.033350 1.399114 9.211211 27 C 8.142937 3.764973 9.692625 1.398731 8.033525 28 C 9.995650 4.397477 12.129861 2.417563 10.092384 29 C 9.314013 4.943837 10.918856 2.418325 9.025777 30 C 10.182058 5.202124 12.082422 2.792497 10.011534 31 C 11.437427 6.605329 13.347374 4.219174 11.124994 32 H 4.767325 4.221242 4.829638 5.677526 5.908299 33 H 3.238240 3.781110 6.088280 4.662737 3.880067 34 H 2.642304 4.406646 5.187403 5.938129 4.126742 35 H 6.316205 4.846663 5.701288 4.826434 6.494258 36 H 5.972404 5.788613 4.296453 6.344347 6.424828 37 H 6.863797 4.692702 5.909486 5.329460 7.510085 38 H 3.744392 5.590553 5.040063 5.600090 3.221369 39 H 4.667906 7.183008 3.362953 7.319132 4.212920 40 H 4.590192 8.503090 2.156423 9.959865 5.817811 41 H 5.634973 9.354038 2.137044 9.740897 5.273590 42 H 1.077114 6.822625 4.896021 8.239067 3.143602 43 H 7.510569 1.076283 9.768501 2.937854 8.441204 44 H 3.128074 8.504519 5.727131 8.733177 1.077064 45 H 8.999969 2.719128 11.276580 2.156636 9.517282 46 H 7.567236 4.027403 8.792763 2.139492 7.355951 47 H 10.826248 5.055289 13.115520 3.397025 10.980684 48 H 9.688283 5.882220 11.070223 3.398094 9.187816 26 27 28 29 30 26 C 0.000000 27 C 2.409096 0.000000 28 C 1.381126 2.782172 0.000000 29 C 2.782993 1.382010 2.421670 0.000000 30 C 2.404923 2.404244 1.399017 1.397783 0.000000 31 C 3.708784 3.708928 2.447011 2.446681 1.426677 32 H 6.798920 6.118390 8.060082 7.492802 8.367517 33 H 5.702990 5.017569 6.813019 6.248758 7.052802 34 H 6.926390 6.457357 8.164224 7.769364 8.540766 35 H 6.178766 4.575788 7.104284 5.757548 6.927790 36 H 7.654311 6.269004 8.695236 7.498588 8.630898 37 H 6.517402 5.458553 7.590740 6.699245 7.673545 38 H 6.893385 5.306159 7.759676 6.384589 7.541387 39 H 8.694884 6.926994 9.576570 7.997727 9.270367 40 H 11.122676 10.213489 12.353344 11.538126 12.548128 41 H 11.112812 9.389147 12.037405 10.459175 11.743932 42 H 9.189206 8.638946 10.351623 9.865086 10.663636 43 H 2.908088 4.307775 4.241078 5.305478 5.281290 44 H 9.823993 8.504108 10.603855 9.388731 10.407370 45 H 1.080621 3.394007 2.125333 3.863552 3.378814 46 H 3.383140 1.079584 3.861669 2.140835 3.386959 47 H 2.140117 3.862378 1.080218 3.399824 2.152151 48 H 3.863337 2.141622 3.399978 1.080356 2.150882 31 32 33 34 35 31 C 0.000000 32 H 9.764245 0.000000 33 H 8.371114 3.318625 0.000000 34 H 9.910793 2.561178 1.772614 0.000000 35 H 8.163239 3.051395 4.246438 4.686718 0.000000 36 H 9.900104 2.502384 4.719998 4.512772 1.770725 37 H 8.970858 2.478119 4.894917 4.821611 1.768287 38 H 8.714319 4.021780 2.545182 3.482324 3.454638 39 H 10.416917 4.278813 4.487999 4.651799 3.448861 40 H 13.901420 4.516184 6.118423 4.701594 6.455626 41 H 12.881948 5.766363 6.551580 6.204083 5.486733 42 H 11.964967 4.685947 3.630210 2.540512 6.708261 43 H 6.614180 5.154576 4.596364 5.166522 5.904796 44 H 11.433605 6.842564 4.767268 5.174722 7.103010 45 H 4.570259 6.834455 5.858506 6.893872 6.665197 46 H 4.584525 5.546378 4.580504 6.000781 3.685671 47 H 2.667771 8.937528 7.673791 8.976837 8.131864 48 H 2.667351 8.015420 6.768672 8.332137 5.953040 36 37 38 39 40 36 H 0.000000 37 H 1.767678 0.000000 38 H 3.935562 4.792843 0.000000 39 H 3.062278 4.609422 2.380732 0.000000 40 H 4.977121 6.181371 5.966349 4.938713 0.000000 41 H 4.436846 6.201844 4.705442 2.493247 4.286163 42 H 6.206876 6.988936 4.556942 5.337520 4.234202 43 H 6.830281 5.665702 6.565649 8.234461 9.341339 44 H 7.102168 8.264603 3.738221 4.568634 6.585420 45 H 7.989912 6.770189 7.381719 9.192354 11.158641 46 H 5.410919 4.802494 4.451606 5.925584 9.461366 47 H 9.690542 8.521874 8.767147 10.624951 13.251754 48 H 7.718435 7.075228 6.510485 7.982160 11.878129 41 42 43 44 45 41 H 0.000000 42 H 6.127804 0.000000 43 H 10.392917 7.469120 0.000000 44 H 5.467771 4.156336 9.292068 0.000000 45 H 11.550235 9.157845 2.244040 10.207157 0.000000 46 H 8.379003 8.122389 4.776641 7.799178 4.282110 47 H 13.082078 11.137403 4.688567 11.499727 2.448235 48 H 10.402837 10.324329 6.323715 9.442823 4.943875 46 47 48 46 H 0.000000 47 H 4.941885 0.000000 48 H 2.473587 4.291381 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900896 0.0620266 0.0603177 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3737859264 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3339700381 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125083.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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3103. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 808 239. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3103. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3326 2775. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55927188 A.U. after 1 cycles NFock= 1 Conv=0.15D-08 -V/T= 2.0076 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 554 NBasis= 554 NAE= 113 NBE= 113 NFC= 0 NFV= 0 NROrb= 554 NOA= 113 NOB= 113 NVA= 441 NVB= 441 **** Warning!!: The largest alpha MO coefficient is 0.13941733D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 49 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 46.8260, EpsInf= 2.0079) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 46.8260, EpsInf= 2.0079) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 4.98D-14 1.00D-09 XBig12= 3.94D+02 9.91D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 4.98D-14 1.00D-09 XBig12= 6.55D+01 1.62D+00. 144 vectors produced by pass 2 Test12= 4.98D-14 1.00D-09 XBig12= 8.80D-01 1.72D-01. 144 vectors produced by pass 3 Test12= 4.98D-14 1.00D-09 XBig12= 4.52D-03 8.30D-03. 144 vectors produced by pass 4 Test12= 4.98D-14 1.00D-09 XBig12= 1.22D-05 3.34D-04. 137 vectors produced by pass 5 Test12= 4.98D-14 1.00D-09 XBig12= 2.30D-08 1.41D-05. 63 vectors produced by pass 6 Test12= 4.98D-14 1.00D-09 XBig12= 3.53D-11 4.48D-07. 3 vectors produced by pass 7 Test12= 4.98D-14 1.00D-09 XBig12= 4.74D-14 2.09D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 923 with 147 vectors. Isotropic polarizability for W= 0.000000 365.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.30181 -24.91745 -24.90632 -19.32178 -14.58141 Alpha occ. eigenvalues -- -14.51918 -14.48877 -14.48717 -14.48133 -10.41108 Alpha occ. eigenvalues -- -10.40728 -10.39580 -10.38444 -10.38386 -10.36576 Alpha occ. eigenvalues -- -10.36420 -10.35831 -10.35805 -10.35744 -10.34872 Alpha occ. eigenvalues -- -10.34297 -10.33832 -10.33602 -10.33517 -10.33224 Alpha occ. eigenvalues -- -10.32911 -10.32817 -10.32779 -10.32393 -10.32205 Alpha occ. eigenvalues -- -10.29889 -8.08936 -6.02604 -6.02262 -6.02006 Alpha occ. eigenvalues -- -1.27581 -1.26833 -1.12754 -1.07200 -1.00700 Alpha occ. eigenvalues -- -0.94552 -0.94277 -0.90849 -0.90674 -0.88315 Alpha occ. eigenvalues -- -0.85348 -0.83434 -0.82491 -0.79828 -0.79147 Alpha occ. eigenvalues -- -0.79088 -0.77100 -0.75317 -0.69734 -0.68056 Alpha occ. eigenvalues -- -0.66305 -0.66202 -0.66098 -0.64907 -0.62968 Alpha occ. eigenvalues -- -0.62238 -0.60978 -0.58964 -0.58150 -0.56928 Alpha occ. eigenvalues -- -0.56377 -0.55849 -0.54284 -0.53805 -0.51986 Alpha occ. eigenvalues -- -0.51645 -0.50745 -0.49880 -0.49409 -0.49138 Alpha occ. eigenvalues -- -0.48432 -0.47776 -0.47023 -0.46727 -0.46068 Alpha occ. eigenvalues -- -0.45586 -0.45420 -0.45225 -0.44984 -0.44286 Alpha occ. eigenvalues -- -0.43284 -0.42215 -0.42032 -0.41138 -0.40932 Alpha occ. eigenvalues -- -0.39558 -0.39395 -0.38790 -0.38489 -0.38102 Alpha occ. eigenvalues -- -0.37960 -0.37796 -0.37482 -0.37101 -0.36493 Alpha occ. eigenvalues -- -0.35310 -0.34599 -0.32118 -0.31325 -0.31122 Alpha occ. eigenvalues -- -0.30825 -0.29860 -0.29390 -0.28964 -0.28571 Alpha occ. eigenvalues -- -0.27823 -0.26472 -0.24213 Alpha virt. eigenvalues -- -0.05810 -0.02298 -0.00973 -0.00666 0.00128 Alpha virt. eigenvalues -- 0.00651 0.02165 0.04211 0.04589 0.05287 Alpha virt. eigenvalues -- 0.09074 0.09568 0.10697 0.11523 0.11759 Alpha virt. eigenvalues -- 0.13052 0.13381 0.13909 0.14672 0.15323 Alpha virt. eigenvalues -- 0.15579 0.15859 0.16127 0.16542 0.17334 Alpha virt. eigenvalues -- 0.18021 0.18110 0.18352 0.19271 0.19321 Alpha virt. eigenvalues -- 0.19746 0.20526 0.21202 0.21748 0.22009 Alpha virt. eigenvalues -- 0.22623 0.22932 0.23311 0.24479 0.25427 Alpha virt. eigenvalues -- 0.26056 0.26427 0.26923 0.27908 0.28461 Alpha virt. eigenvalues -- 0.29951 0.30872 0.31176 0.31472 0.33258 Alpha virt. eigenvalues -- 0.33909 0.34308 0.35121 0.36260 0.37703 Alpha virt. eigenvalues -- 0.38699 0.39019 0.39740 0.41131 0.41311 Alpha virt. eigenvalues -- 0.44293 0.44633 0.44821 0.46210 0.49019 Alpha virt. eigenvalues -- 0.49608 0.50591 0.50769 0.51521 0.52462 Alpha virt. eigenvalues -- 0.52575 0.52688 0.53043 0.53727 0.54591 Alpha virt. eigenvalues -- 0.54780 0.55319 0.55527 0.55877 0.56876 Alpha virt. eigenvalues -- 0.57123 0.57871 0.58409 0.58991 0.59065 Alpha virt. eigenvalues -- 0.59134 0.59625 0.60126 0.60419 0.60958 Alpha virt. eigenvalues -- 0.61786 0.61864 0.62694 0.62902 0.63854 Alpha virt. eigenvalues -- 0.64227 0.65391 0.65955 0.66268 0.66581 Alpha virt. eigenvalues -- 0.66741 0.66979 0.67217 0.67660 0.68569 Alpha virt. eigenvalues -- 0.69418 0.70718 0.71736 0.72671 0.73411 Alpha virt. eigenvalues -- 0.73580 0.74361 0.75237 0.75780 0.76612 Alpha virt. eigenvalues -- 0.77434 0.78061 0.78960 0.79136 0.79523 Alpha virt. eigenvalues -- 0.79752 0.80110 0.80750 0.81453 0.81519 Alpha virt. eigenvalues -- 0.82717 0.83057 0.83434 0.83773 0.84088 Alpha virt. eigenvalues -- 0.84542 0.84807 0.85150 0.86331 0.86998 Alpha virt. eigenvalues -- 0.87547 0.87651 0.88520 0.88685 0.89108 Alpha virt. eigenvalues -- 0.89351 0.90419 0.90804 0.91124 0.91843 Alpha virt. eigenvalues -- 0.92765 0.94227 0.94452 0.95476 0.96199 Alpha virt. eigenvalues -- 0.96464 0.97267 0.98353 0.98477 0.99565 Alpha virt. eigenvalues -- 1.00481 1.00903 1.01447 1.02359 1.03076 Alpha virt. eigenvalues -- 1.04689 1.05007 1.06022 1.07720 1.09822 Alpha virt. eigenvalues -- 1.10537 1.12348 1.13005 1.14084 1.15020 Alpha virt. eigenvalues -- 1.15953 1.16590 1.17674 1.17821 1.18443 Alpha virt. eigenvalues -- 1.19583 1.20241 1.21801 1.22511 1.22989 Alpha virt. eigenvalues -- 1.23807 1.24186 1.25852 1.26091 1.27605 Alpha virt. eigenvalues -- 1.28430 1.29403 1.30990 1.31364 1.31905 Alpha virt. eigenvalues -- 1.32828 1.33385 1.34894 1.35664 1.36448 Alpha virt. eigenvalues -- 1.37002 1.37552 1.37639 1.38052 1.38643 Alpha virt. eigenvalues -- 1.38883 1.39322 1.39808 1.40504 1.41960 Alpha virt. eigenvalues -- 1.43726 1.43923 1.44219 1.45316 1.45883 Alpha virt. eigenvalues -- 1.47038 1.48327 1.49056 1.50092 1.50371 Alpha virt. eigenvalues -- 1.52002 1.52310 1.52912 1.54123 1.54795 Alpha virt. eigenvalues -- 1.57963 1.59656 1.61872 1.62328 1.63328 Alpha virt. eigenvalues -- 1.64643 1.66010 1.67870 1.69090 1.70693 Alpha virt. eigenvalues -- 1.72546 1.73840 1.75065 1.75162 1.75591 Alpha virt. eigenvalues -- 1.76682 1.77118 1.77386 1.78676 1.79993 Alpha virt. eigenvalues -- 1.80442 1.80891 1.81487 1.81715 1.82599 Alpha virt. eigenvalues -- 1.83199 1.83454 1.85126 1.86018 1.86303 Alpha virt. eigenvalues -- 1.87612 1.88737 1.89547 1.90213 1.91751 Alpha virt. eigenvalues -- 1.91951 1.92727 1.93028 1.93356 1.93551 Alpha virt. eigenvalues -- 1.93683 1.94391 1.95830 1.96121 1.96661 Alpha virt. eigenvalues -- 1.97029 1.97951 1.98395 1.99392 2.00353 Alpha virt. eigenvalues -- 2.00949 2.01391 2.02563 2.04344 2.05525 Alpha virt. eigenvalues -- 2.05629 2.05955 2.06639 2.06921 2.08294 Alpha virt. eigenvalues -- 2.09261 2.10074 2.10708 2.11356 2.12428 Alpha virt. eigenvalues -- 2.12865 2.13194 2.15263 2.15715 2.16510 Alpha virt. eigenvalues -- 2.18642 2.19247 2.21096 2.22000 2.22844 Alpha virt. eigenvalues -- 2.23935 2.24790 2.25027 2.25654 2.26065 Alpha virt. eigenvalues -- 2.26971 2.27629 2.27854 2.28884 2.29021 Alpha virt. eigenvalues -- 2.29925 2.31121 2.31250 2.33226 2.33424 Alpha virt. eigenvalues -- 2.35330 2.35575 2.36021 2.37356 2.38121 Alpha virt. eigenvalues -- 2.38999 2.40165 2.40487 2.41040 2.41576 Alpha virt. eigenvalues -- 2.42015 2.44235 2.45085 2.45468 2.46901 Alpha virt. eigenvalues -- 2.47662 2.48793 2.49139 2.49779 2.50400 Alpha virt. eigenvalues -- 2.50731 2.52734 2.53629 2.53931 2.55694 Alpha virt. eigenvalues -- 2.56668 2.57283 2.57931 2.58348 2.58373 Alpha virt. eigenvalues -- 2.59042 2.59505 2.60011 2.61044 2.61633 Alpha virt. eigenvalues -- 2.62144 2.64022 2.64185 2.65554 2.65972 Alpha virt. eigenvalues -- 2.67483 2.68528 2.68624 2.69096 2.69990 Alpha virt. eigenvalues -- 2.72212 2.73191 2.74755 2.76027 2.76334 Alpha virt. eigenvalues -- 2.76759 2.78062 2.79436 2.80009 2.82114 Alpha virt. eigenvalues -- 2.83167 2.83374 2.84151 2.86347 2.89137 Alpha virt. eigenvalues -- 2.89887 2.91559 2.91841 2.93231 2.94802 Alpha virt. eigenvalues -- 2.97566 2.97946 3.01537 3.04865 3.05182 Alpha virt. eigenvalues -- 3.05960 3.06744 3.09029 3.10299 3.12313 Alpha virt. eigenvalues -- 3.13969 3.18019 3.19086 3.19174 3.19562 Alpha virt. eigenvalues -- 3.24232 3.25940 3.26421 3.30802 3.31887 Alpha virt. eigenvalues -- 3.35605 3.36337 3.38762 3.40052 3.45788 Alpha virt. eigenvalues -- 3.46554 3.47274 3.47764 3.49963 3.51957 Alpha virt. eigenvalues -- 3.53545 3.56053 3.57144 3.77827 3.81232 Alpha virt. eigenvalues -- 3.83342 3.95584 4.02712 4.05343 4.07616 Alpha virt. eigenvalues -- 4.08730 4.09550 4.13366 4.14288 4.14895 Alpha virt. eigenvalues -- 4.17436 4.18266 4.22939 4.27783 4.31895 Alpha virt. eigenvalues -- 4.35688 4.36606 4.40848 4.41397 4.42715 Alpha virt. eigenvalues -- 4.43355 4.47916 4.51273 4.59872 4.62809 Alpha virt. eigenvalues -- 4.63280 4.75353 4.85973 4.89870 5.32033 Alpha virt. eigenvalues -- 5.76476 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.340918 -0.000096 -0.000000 0.000052 0.000107 -0.087229 2 F -0.000096 9.112491 -0.000001 0.000017 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-0.002896 -0.000000 -0.000002 -0.026686 0.572971 37 H 0.000000 -0.004380 0.000001 -0.000009 -0.027578 -0.026634 38 H 0.000000 -0.000199 0.000530 0.000105 -0.000174 -0.000060 39 H 0.000000 -0.000018 -0.000022 -0.000036 0.000078 0.000044 40 H 0.000000 0.000005 -0.000000 -0.000001 0.000000 -0.000001 41 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000003 42 H -0.000000 -0.000008 -0.000051 0.001858 0.000000 -0.000000 43 H 0.000000 -0.000003 -0.000007 0.000000 -0.000000 -0.000000 44 H 0.000000 -0.000000 -0.000003 0.000005 -0.000000 -0.000000 45 H -0.000219 0.000000 -0.000000 0.000000 0.000000 -0.000000 46 H -0.000202 0.000000 0.000012 -0.000000 0.000283 -0.000000 47 H -0.006238 -0.000000 0.000000 -0.000000 0.000000 0.000000 48 H -0.006408 -0.000000 -0.000000 0.000000 -0.000000 0.000000 37 38 39 40 41 42 1 S 0.000870 0.000008 -0.000000 0.000000 0.000000 -0.000000 2 F -0.000000 0.000002 -0.000021 -0.000657 0.000001 0.001668 3 F 0.000000 0.000000 -0.000023 -0.001818 -0.001140 -0.000000 4 O 0.000226 0.287239 0.019959 0.000000 0.000004 0.000001 5 N 0.000001 -0.007109 0.000061 0.000000 -0.000001 -0.042735 6 N -0.000263 -0.000002 -0.000000 -0.000000 0.000000 0.000000 7 N 0.000000 0.050037 -0.000049 0.000000 -0.000002 0.003197 8 N 0.000000 0.000266 -0.000002 -0.000000 0.000000 -0.028903 9 N 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 10 C 0.004761 -0.030350 -0.013896 -0.000090 -0.000102 0.000014 11 C -0.030207 0.006833 -0.000145 0.000002 0.000001 0.000009 12 C -0.000074 -0.007924 0.000574 0.000001 0.000001 0.001326 13 C 0.000067 -0.000242 -0.039881 0.005610 0.003970 -0.000034 14 C 0.384876 -0.000039 0.000445 0.000000 -0.000001 -0.000000 15 C -0.001960 0.000015 -0.000029 -0.000000 -0.000000 0.000001 16 C 0.000045 0.000110 0.005422 -0.028896 0.000270 -0.000005 17 C 0.000000 0.000524 0.369663 -0.000187 -0.031270 -0.000013 18 C -0.000077 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 19 C -0.000001 0.000007 0.000165 0.360499 0.005859 -0.000031 20 C 0.000002 -0.000085 -0.028164 0.005623 0.371398 0.000006 21 C 0.000000 0.001055 -0.000000 0.000008 0.000000 0.391823 22 C -0.000052 0.000002 0.000000 0.000000 0.000000 -0.000000 23 C -0.000000 -0.000006 0.003285 -0.029740 -0.035150 -0.000005 24 C 0.000001 -0.000001 -0.000000 -0.000000 -0.000000 -0.000000 25 C -0.000000 -0.000358 0.000019 -0.000000 0.000000 0.005236 26 C -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 27 C 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 C -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 31 C 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 32 H -0.004380 -0.000199 -0.000018 0.000005 0.000000 -0.000008 33 H 0.000001 0.000530 -0.000022 -0.000000 -0.000000 -0.000051 34 H -0.000009 0.000105 -0.000036 -0.000001 -0.000000 0.001858 35 H -0.027578 -0.000174 0.000078 0.000000 -0.000000 0.000000 36 H -0.026634 -0.000060 0.000044 -0.000001 -0.000003 -0.000000 37 H 0.571575 0.000004 0.000009 -0.000000 0.000000 0.000000 38 H 0.000004 0.361652 -0.000222 -0.000000 0.000002 -0.000018 39 H 0.000009 -0.000222 0.547453 0.000010 -0.004965 0.000000 40 H -0.000000 -0.000000 0.000010 0.533710 -0.000114 0.000020 41 H 0.000000 0.000002 -0.004965 -0.000114 0.548638 -0.000000 42 H 0.000000 -0.000018 0.000000 0.000020 -0.000000 0.489958 43 H -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 44 H -0.000000 -0.000030 -0.000003 -0.000000 -0.000000 -0.000117 45 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 46 H -0.000002 0.000001 -0.000000 -0.000000 -0.000000 -0.000000 47 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 48 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 43 44 45 46 47 48 1 S -0.029832 0.000000 -0.000016 0.000137 -0.000000 -0.000000 2 F 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 3 F -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 4 O -0.000000 0.000004 0.000000 0.000266 -0.000000 -0.000000 5 N 0.000000 0.005240 -0.000000 -0.000000 0.000000 0.000000 6 N 0.004341 -0.000000 0.000015 0.018151 0.000001 -0.000002 7 N 0.000000 -0.048011 -0.000000 0.000000 -0.000000 -0.000000 8 N -0.000000 -0.041013 0.000000 0.000000 -0.000000 -0.000000 9 N 0.000000 -0.000000 -0.000001 -0.000000 0.000547 0.000540 10 C 0.000000 0.000007 -0.000000 0.000001 -0.000000 -0.000000 11 C -0.000034 0.000000 0.000000 -0.000075 0.000000 0.000000 12 C 0.000001 -0.000152 0.000000 -0.000000 0.000000 0.000000 13 C -0.000000 0.000011 0.000000 0.000000 -0.000000 -0.000000 14 C 0.000001 0.000000 0.000000 0.000008 -0.000000 -0.000000 15 C 0.002337 -0.000000 0.000000 -0.000402 -0.000000 0.000000 16 C -0.000000 0.000001 -0.000000 -0.000000 -0.000000 0.000000 17 C 0.000000 0.000015 -0.000000 0.000000 0.000000 0.000000 18 C -0.004113 0.000000 -0.011994 -0.012242 -0.000182 -0.000179 19 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 20 C -0.000000 0.000001 -0.000000 -0.000000 0.000000 0.000000 21 C -0.000000 0.005916 -0.000000 -0.000000 -0.000000 -0.000000 22 C 0.361561 -0.000000 0.004842 0.000710 0.000006 0.000001 23 C 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 24 C -0.007283 0.000000 -0.035156 -0.042347 0.002972 0.003225 25 C 0.000000 0.403666 -0.000000 -0.000000 0.000000 0.000000 26 C 0.002725 -0.000000 0.372200 0.004901 -0.028099 0.000507 27 C -0.000226 0.000000 0.004929 0.374797 0.000572 -0.028569 28 C 0.000113 -0.000000 -0.032689 0.000453 0.378275 0.004208 29 C 0.000003 -0.000000 0.000520 -0.035062 0.004135 0.379000 30 C 0.000000 0.000000 0.003711 0.003966 -0.040782 -0.041738 31 C 0.000000 0.000000 -0.000219 -0.000202 -0.006238 -0.006408 32 H -0.000003 -0.000000 0.000000 0.000000 -0.000000 -0.000000 33 H -0.000007 -0.000003 -0.000000 0.000012 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 0.000283 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 -0.000117 -0.000000 -0.000000 -0.000000 0.000000 43 H 0.486236 -0.000000 0.002325 -0.000011 -0.000001 0.000000 44 H -0.000000 0.520996 -0.000000 -0.000000 -0.000000 0.000000 45 H 0.002325 -0.000000 0.561109 -0.000137 -0.004856 0.000015 46 H -0.000011 -0.000000 -0.000137 0.550002 0.000015 -0.004882 47 H -0.000001 -0.000000 -0.004856 0.000015 0.545505 -0.000137 48 H 0.000000 0.000000 0.000015 -0.004882 -0.000137 0.547367 Mulliken charges: 1 1 S 0.294827 2 F -0.304487 3 F -0.303364 4 O -0.574020 5 N -0.287067 6 N -0.462556 7 N -0.320861 8 N -0.511037 9 N -0.521496 10 C 0.206094 11 C -0.120270 12 C -0.075450 13 C 0.011127 14 C -0.327487 15 C 0.041585 16 C 0.321458 17 C -0.131061 18 C 0.246876 19 C -0.200015 20 C -0.157186 21 C 0.291095 22 C -0.358299 23 C 0.349864 24 C 0.061594 25 C 0.225929 26 C -0.133037 27 C -0.125875 28 C -0.093104 29 C -0.085719 30 C 0.042376 31 C 0.257678 32 H 0.142555 33 H 0.178132 34 H 0.163649 35 H 0.141601 36 H 0.125295 37 H 0.128799 38 H 0.338426 39 H 0.140290 40 H 0.156016 41 H 0.142605 42 H 0.176802 43 H 0.181866 44 H 0.153467 45 H 0.135401 46 H 0.141662 47 H 0.148269 48 H 0.147050 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.294827 2 F -0.304487 3 F -0.303364 4 O -0.235593 5 N -0.287067 6 N -0.462556 7 N -0.320861 8 N -0.511037 9 N -0.521496 10 C 0.206094 11 C 0.022286 12 C 0.266331 13 C 0.011127 14 C 0.068208 15 C 0.041585 16 C 0.321458 17 C 0.009230 18 C 0.246876 19 C -0.043999 20 C -0.014580 21 C 0.467897 22 C -0.176433 23 C 0.349864 24 C 0.061594 25 C 0.379396 26 C 0.002364 27 C 0.015787 28 C 0.055165 29 C 0.061331 30 C 0.042376 31 C 0.257678 APT charges: 1 1 S -0.210824 2 F -0.669119 3 F -0.715249 4 O -0.884227 5 N -0.347742 6 N -0.684005 7 N -0.431349 8 N -0.636790 9 N -0.632220 10 C 0.682607 11 C 0.069131 12 C 0.313205 13 C -0.254349 14 C 0.006117 15 C 0.501212 16 C 0.739407 17 C 0.050044 18 C 0.093714 19 C -0.270882 20 C -0.206959 21 C 0.411964 22 C -0.033881 23 C 0.850044 24 C 0.414440 25 C 0.337724 26 C -0.226953 27 C -0.254643 28 C 0.092988 29 C 0.122480 30 C -0.186260 31 C 0.538651 32 H -0.001795 33 H -0.009406 34 H 0.055483 35 H 0.035440 36 H -0.007645 37 H -0.016005 38 H 0.480397 39 H 0.109800 40 H 0.106912 41 H 0.072409 42 H 0.118900 43 H 0.126338 44 H 0.074676 45 H 0.056684 46 H 0.103756 47 H 0.059280 48 H 0.056500 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S -0.210824 2 F -0.669119 3 F -0.715249 4 O -0.403830 5 N -0.347742 6 N -0.684005 7 N -0.431349 8 N -0.636790 9 N -0.632220 10 C 0.682607 11 C 0.067335 12 C 0.359283 13 C -0.254349 14 C 0.017907 15 C 0.501212 16 C 0.739407 17 C 0.159844 18 C 0.093714 19 C -0.163970 20 C -0.134550 21 C 0.530864 22 C 0.092456 23 C 0.850044 24 C 0.414440 25 C 0.412400 26 C -0.170269 27 C -0.150887 28 C 0.152268 29 C 0.178980 30 C -0.186260 31 C 0.538651 Electronic spatial extent (au): = 17288.1935 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.0531 Y= -3.1369 Z= 5.3879 Tot= 8.0252 Quadrupole moment (field-independent basis, Debye-Ang): XX= -253.3836 YY= -188.3563 ZZ= -164.6862 XY= -1.7809 XZ= 27.5883 YZ= -5.6146 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.2416 YY= 13.7857 ZZ= 37.4558 XY= -1.7809 XZ= 27.5883 YZ= -5.6146 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -611.5340 YYY= 18.2027 ZZZ= -35.5119 XYY= 10.6284 XXY= -124.4415 XXZ= 231.9740 XZZ= -28.0492 YZZ= 13.4616 YYZ= -36.5724 XYZ= 28.4949 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25809.5542 YYYY= -2622.6161 ZZZZ= -1984.4939 XXXY= -289.5450 XXXZ= 1817.6246 YYYX= 481.7740 YYYZ= 4.6312 ZZZX= 101.3025 ZZZY= 96.3234 XXYY= -3791.1969 XXZZ= -3433.7135 YYZZ= -785.0474 XXYZ= 43.7625 YYXZ= 73.8021 ZZXY= 19.6592 N-N= 3.115333970038D+03 E-N=-1.043429271199D+04 KE= 1.783950584555D+03 Exact polarizability: 498.553 39.719 221.295 -41.317 -53.108 375.484 Approx polarizability: 529.926 44.165 248.371 -51.848 -66.885 462.565 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -7.3950 -6.6025 -0.0008 0.0003 0.0006 4.0996 Low frequencies --- 12.0785 16.5229 23.2231 Diagonal vibrational polarizability: 63.5932308 197.9805981 75.4613203 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 11.8424 15.5525 23.1859 Red. masses -- 8.1814 4.4834 6.6237 Frc consts -- 0.0007 0.0006 0.0021 IR Inten -- 0.6160 0.1511 0.3485 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 -0.15 -0.01 -0.02 -0.04 -0.06 -0.02 0.03 -0.08 2 9 0.03 0.07 0.04 0.05 -0.02 0.01 0.08 -0.01 0.02 3 9 -0.05 0.08 0.13 -0.05 0.03 0.10 -0.06 -0.08 0.17 4 8 -0.00 -0.12 -0.07 -0.03 -0.01 -0.06 -0.07 0.05 -0.10 5 7 0.11 -0.00 -0.10 0.03 -0.01 -0.02 -0.03 0.03 -0.05 6 7 -0.03 -0.05 0.00 0.00 0.00 -0.04 0.02 0.07 -0.06 7 7 0.12 -0.04 -0.12 0.01 -0.00 -0.02 -0.10 0.02 -0.07 8 7 0.17 0.06 -0.11 0.03 0.00 0.02 -0.07 -0.01 0.01 9 7 -0.09 0.24 0.07 0.04 0.01 0.09 0.14 -0.12 0.14 10 6 0.01 -0.06 -0.04 -0.01 -0.01 -0.04 -0.02 0.04 -0.07 11 6 -0.02 -0.07 -0.01 -0.00 -0.01 -0.07 0.02 0.05 -0.09 12 6 0.07 -0.02 -0.07 0.03 -0.01 -0.04 0.01 0.05 -0.08 13 6 -0.00 -0.02 0.00 -0.02 -0.00 -0.01 -0.03 0.01 -0.01 14 6 -0.04 -0.09 0.01 0.00 0.01 -0.08 0.04 0.07 -0.11 15 6 -0.02 -0.08 -0.01 -0.00 -0.02 -0.06 0.01 0.06 -0.08 16 6 0.01 0.04 0.04 0.01 -0.01 0.02 0.02 -0.01 0.03 17 6 -0.03 -0.05 0.01 -0.05 0.01 0.01 -0.09 -0.00 0.01 18 6 -0.03 -0.07 0.01 -0.01 0.00 -0.03 0.01 0.04 -0.04 19 6 -0.01 0.08 0.08 -0.00 0.00 0.06 0.01 -0.05 0.09 20 6 -0.05 -0.02 0.05 -0.06 0.02 0.05 -0.10 -0.03 0.07 21 6 0.14 0.06 -0.09 0.04 -0.00 0.01 -0.01 0.01 -0.01 22 6 -0.02 -0.12 -0.00 -0.02 -0.02 -0.03 -0.01 0.02 -0.04 23 6 -0.04 0.05 0.09 -0.04 0.02 0.07 -0.05 -0.05 0.11 24 6 -0.04 -0.01 0.02 -0.00 0.01 -0.00 0.03 0.02 -0.00 25 6 0.15 -0.00 -0.13 0.01 0.00 0.00 -0.12 -0.00 -0.03 26 6 -0.02 -0.09 0.00 -0.05 0.22 0.06 0.03 -0.15 0.00 27 6 -0.06 0.12 0.05 0.06 -0.19 -0.04 0.05 0.15 0.03 28 6 -0.03 -0.03 0.01 -0.04 0.22 0.09 0.06 -0.18 0.04 29 6 -0.08 0.19 0.06 0.07 -0.19 -0.02 0.08 0.12 0.07 30 6 -0.06 0.11 0.04 0.02 0.01 0.04 0.08 -0.05 0.07 31 6 -0.07 0.18 0.06 0.03 0.01 0.07 0.11 -0.09 0.11 32 1 -0.04 -0.04 -0.00 0.00 -0.03 -0.07 0.03 0.02 -0.10 33 1 0.09 -0.06 -0.10 0.03 -0.02 -0.06 0.00 0.07 -0.12 34 1 0.07 0.02 -0.05 0.04 -0.01 -0.04 0.05 0.04 -0.06 35 1 -0.02 -0.13 0.01 0.01 0.02 -0.07 0.06 0.09 -0.09 36 1 -0.04 -0.07 0.00 0.01 0.03 -0.09 0.05 0.08 -0.13 37 1 -0.08 -0.10 0.03 -0.01 0.00 -0.10 0.04 0.07 -0.12 38 1 0.03 -0.11 -0.09 -0.03 -0.00 -0.05 -0.09 0.04 -0.09 39 1 -0.04 -0.11 -0.02 -0.07 0.02 -0.01 -0.13 0.01 -0.02 40 1 -0.00 0.13 0.11 0.02 0.00 0.07 0.05 -0.06 0.12 41 1 -0.07 -0.05 0.05 -0.09 0.03 0.06 -0.15 -0.04 0.09 42 1 0.14 0.10 -0.07 0.06 -0.00 0.01 0.04 0.00 0.01 43 1 -0.02 -0.14 -0.00 -0.03 -0.04 -0.03 -0.02 0.01 -0.03 44 1 0.17 -0.02 -0.15 -0.00 0.01 0.01 -0.17 -0.01 -0.03 45 1 -0.00 -0.20 -0.02 -0.10 0.40 0.10 0.02 -0.27 -0.03 46 1 -0.07 0.18 0.06 0.10 -0.34 -0.10 0.05 0.28 0.02 47 1 -0.02 -0.08 0.00 -0.08 0.38 0.14 0.06 -0.32 0.04 48 1 -0.09 0.29 0.08 0.12 -0.35 -0.05 0.10 0.23 0.09 4 5 6 A A A Frequencies -- 36.6833 42.2944 52.4030 Red. masses -- 9.6236 6.5368 7.6778 Frc consts -- 0.0076 0.0069 0.0124 IR Inten -- 0.5771 1.2965 0.6793 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 0.07 0.04 0.03 -0.06 -0.00 -0.07 0.20 0.01 2 9 0.04 -0.22 -0.03 -0.01 0.26 0.02 -0.00 -0.03 -0.04 3 9 -0.06 0.38 0.08 0.02 0.10 -0.02 -0.04 0.10 -0.01 4 8 0.03 -0.06 0.02 0.04 -0.02 -0.03 0.00 -0.11 -0.06 5 7 -0.05 -0.08 -0.03 -0.03 -0.02 0.00 0.04 -0.10 0.00 6 7 0.04 -0.04 0.02 0.02 -0.01 0.00 0.00 -0.09 -0.03 7 7 -0.04 -0.09 -0.04 -0.22 -0.09 -0.08 -0.04 -0.11 -0.02 8 7 -0.16 -0.20 -0.18 -0.11 -0.11 0.12 0.19 0.06 0.25 9 7 0.02 0.01 -0.02 0.01 0.06 0.01 0.00 -0.06 0.01 10 6 0.02 -0.07 0.01 0.03 0.01 -0.02 0.00 -0.10 -0.06 11 6 0.04 -0.05 0.03 0.01 0.01 0.01 0.01 -0.10 -0.05 12 6 -0.02 -0.05 0.01 0.05 0.03 -0.04 0.03 -0.11 -0.05 13 6 0.02 -0.05 0.01 0.03 0.02 -0.02 0.00 -0.08 -0.05 14 6 0.06 -0.06 0.03 -0.01 -0.03 0.04 0.04 -0.10 -0.05 15 6 0.04 -0.02 0.03 0.02 -0.01 0.01 -0.01 -0.05 -0.03 16 6 0.02 -0.08 -0.00 0.01 0.15 0.00 -0.01 -0.03 -0.04 17 6 -0.01 0.11 0.04 0.06 -0.11 -0.05 0.00 -0.10 -0.05 18 6 0.03 0.02 0.02 0.03 -0.04 -0.00 -0.04 0.07 -0.00 19 6 -0.00 0.05 0.02 -0.00 0.18 0.01 -0.02 0.03 -0.02 20 6 -0.03 0.24 0.06 0.06 -0.09 -0.05 -0.01 -0.05 -0.04 21 6 -0.12 -0.14 -0.11 0.03 -0.03 0.12 0.18 0.01 0.17 22 6 0.03 0.08 0.03 0.03 -0.08 -0.01 -0.08 0.25 0.02 23 6 -0.03 0.22 0.05 0.03 0.06 -0.02 -0.02 0.03 -0.02 24 6 0.03 0.01 0.01 0.02 -0.04 -0.00 -0.03 0.06 0.00 25 6 -0.11 -0.17 -0.13 -0.27 -0.14 -0.01 0.05 -0.02 0.13 26 6 0.04 -0.00 0.00 0.02 -0.01 0.00 -0.03 0.01 -0.00 27 6 0.02 0.03 0.01 0.02 -0.05 -0.01 -0.03 0.08 0.01 28 6 0.03 -0.01 -0.01 0.02 0.01 0.00 -0.02 -0.01 0.00 29 6 0.02 0.02 0.01 0.02 -0.03 -0.00 -0.02 0.06 0.01 30 6 0.02 0.01 -0.00 0.02 -0.00 0.00 -0.02 0.01 0.01 31 6 0.02 0.01 -0.01 0.01 0.03 0.01 -0.01 -0.02 0.01 32 1 0.05 -0.06 0.03 0.00 0.05 0.03 0.00 -0.11 -0.06 33 1 -0.03 -0.02 0.03 0.04 0.08 -0.11 0.04 -0.12 -0.08 34 1 -0.04 -0.05 0.00 0.14 0.03 -0.01 0.06 -0.12 -0.05 35 1 0.06 -0.06 0.03 -0.00 -0.06 0.02 0.07 -0.10 -0.03 36 1 0.06 -0.06 0.02 -0.01 -0.03 0.05 0.06 -0.09 -0.08 37 1 0.06 -0.05 0.04 -0.01 -0.02 0.07 0.03 -0.10 -0.04 38 1 0.03 -0.06 0.02 -0.04 -0.04 -0.09 -0.02 -0.11 -0.07 39 1 -0.01 0.14 0.04 0.09 -0.22 -0.07 0.01 -0.14 -0.06 40 1 -0.00 0.03 0.01 -0.03 0.30 0.03 -0.03 0.08 -0.01 41 1 -0.05 0.38 0.09 0.08 -0.19 -0.07 -0.01 -0.05 -0.04 42 1 -0.14 -0.15 -0.13 0.18 0.01 0.20 0.27 0.04 0.22 43 1 0.02 0.14 0.03 0.04 -0.11 -0.01 -0.11 0.41 0.05 44 1 -0.12 -0.20 -0.16 -0.41 -0.20 -0.05 0.01 -0.00 0.14 45 1 0.05 -0.02 -0.00 0.02 0.00 0.00 -0.03 -0.02 -0.01 46 1 0.01 0.04 0.02 0.03 -0.07 -0.01 -0.03 0.11 0.01 47 1 0.04 -0.02 -0.01 0.01 0.03 0.01 -0.02 -0.05 0.00 48 1 0.01 0.04 0.01 0.02 -0.04 -0.01 -0.02 0.08 0.01 7 8 9 A A A Frequencies -- 55.7900 69.9842 74.0541 Red. masses -- 10.1973 6.2523 7.0688 Frc consts -- 0.0187 0.0180 0.0228 IR Inten -- 0.8404 1.4310 0.1092 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 0.23 0.00 0.05 0.01 -0.04 0.12 -0.07 -0.00 2 9 -0.02 0.00 0.02 -0.11 0.14 0.05 -0.11 -0.14 -0.01 3 9 -0.00 -0.05 0.00 -0.05 0.07 -0.01 -0.06 0.07 -0.07 4 8 -0.01 0.02 0.03 -0.05 -0.03 0.03 -0.05 -0.04 0.05 5 7 -0.02 0.02 0.01 -0.00 -0.05 0.05 -0.09 0.01 -0.04 6 7 0.03 -0.19 -0.08 -0.01 0.01 -0.07 -0.00 0.08 -0.01 7 7 0.00 0.03 0.02 0.17 0.07 0.16 -0.14 -0.09 -0.12 8 7 -0.02 0.02 -0.02 -0.05 -0.10 -0.08 0.10 0.22 0.06 9 7 0.00 0.43 0.19 0.14 -0.07 0.12 0.13 -0.00 0.10 10 6 -0.02 0.02 0.03 -0.04 -0.05 0.03 -0.06 -0.03 0.05 11 6 -0.02 0.01 0.02 -0.01 -0.04 0.02 -0.01 0.01 0.11 12 6 -0.03 0.02 0.03 -0.03 -0.07 0.04 -0.12 0.00 0.02 13 6 -0.02 0.02 0.02 -0.04 -0.05 0.02 -0.06 -0.06 0.02 14 6 -0.09 0.00 0.02 -0.06 -0.07 0.04 -0.07 -0.08 0.17 15 6 -0.00 -0.01 -0.03 0.01 -0.01 -0.04 0.03 0.05 0.03 16 6 -0.01 0.00 0.02 -0.07 0.06 0.03 -0.08 -0.08 -0.01 17 6 -0.02 0.03 0.02 0.00 -0.16 -0.01 -0.03 -0.02 0.02 18 6 0.03 -0.15 -0.09 0.00 0.05 -0.08 0.04 0.02 -0.06 19 6 -0.01 -0.02 0.01 -0.08 0.11 0.02 -0.08 -0.05 -0.04 20 6 -0.01 0.01 0.02 0.00 -0.13 -0.02 -0.03 0.02 -0.01 21 6 -0.04 0.02 -0.01 -0.13 -0.15 -0.09 0.05 0.20 0.07 22 6 0.01 0.06 -0.05 0.03 0.06 -0.08 0.10 -0.08 -0.06 23 6 -0.01 -0.02 0.01 -0.04 0.01 -0.00 -0.06 0.01 -0.04 24 6 0.05 -0.24 -0.10 0.00 0.06 -0.07 0.04 0.02 -0.06 25 6 0.00 0.03 0.00 0.13 0.04 0.08 -0.02 0.04 -0.06 26 6 0.04 -0.24 -0.07 -0.01 0.04 -0.04 0.03 0.02 -0.04 27 6 0.08 -0.24 -0.10 0.04 0.08 -0.07 0.07 0.03 -0.06 28 6 0.03 -0.14 -0.02 0.01 0.03 -0.01 0.04 0.02 -0.01 29 6 0.08 -0.15 -0.05 0.07 0.06 -0.03 0.09 0.02 -0.03 30 6 0.05 -0.06 -0.00 0.05 0.03 -0.00 0.07 0.02 -0.01 31 6 0.02 0.18 0.09 0.09 -0.02 0.05 0.10 0.01 0.04 32 1 -0.01 0.03 0.04 0.01 -0.03 0.06 0.04 0.05 0.17 33 1 -0.03 0.02 0.04 -0.03 -0.08 0.05 -0.12 -0.01 0.08 34 1 -0.04 0.03 0.02 -0.04 -0.07 0.04 -0.18 0.02 0.01 35 1 -0.14 -0.00 -0.03 -0.12 -0.06 -0.02 -0.15 -0.11 0.08 36 1 -0.12 -0.02 0.09 -0.08 -0.11 0.10 -0.10 -0.15 0.26 37 1 -0.06 0.01 0.01 -0.01 -0.05 0.04 -0.00 -0.04 0.22 38 1 0.00 0.02 0.03 -0.00 -0.02 0.07 -0.09 -0.06 0.00 39 1 -0.02 0.04 0.03 0.03 -0.25 -0.01 -0.02 -0.01 0.04 40 1 -0.01 -0.04 0.01 -0.11 0.22 0.03 -0.10 -0.06 -0.07 41 1 -0.01 0.01 0.02 0.03 -0.21 -0.04 -0.01 0.06 -0.02 42 1 -0.06 0.02 -0.02 -0.27 -0.25 -0.20 0.11 0.32 0.16 43 1 0.01 0.16 -0.05 0.04 0.08 -0.09 0.15 -0.14 -0.09 44 1 0.02 0.03 0.00 0.24 0.12 0.14 -0.02 -0.01 -0.10 45 1 0.02 -0.27 -0.08 -0.04 0.03 -0.05 0.01 0.03 -0.04 46 1 0.10 -0.27 -0.12 0.06 0.09 -0.09 0.08 0.03 -0.08 47 1 0.01 -0.10 0.01 -0.01 0.01 0.02 0.03 0.02 0.01 48 1 0.10 -0.11 -0.04 0.10 0.07 -0.03 0.11 0.02 -0.03 10 11 12 A A A Frequencies -- 91.5087 121.4878 138.0119 Red. masses -- 5.7864 4.1307 7.2602 Frc consts -- 0.0285 0.0359 0.0815 IR Inten -- 4.0280 3.4225 6.8987 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.01 0.03 0.02 -0.00 0.02 0.02 -0.04 0.07 2 9 -0.02 -0.02 -0.03 0.09 -0.01 -0.06 0.10 -0.04 -0.01 3 9 -0.09 0.12 0.04 -0.00 -0.02 0.03 0.04 0.07 0.05 4 8 -0.07 0.02 -0.06 0.03 -0.08 -0.12 0.04 0.02 0.02 5 7 -0.09 -0.02 -0.05 -0.00 0.02 -0.06 -0.03 0.01 -0.02 6 7 0.05 0.07 0.07 -0.02 0.04 0.02 -0.08 0.07 0.06 7 7 -0.00 0.08 0.03 -0.00 0.15 0.03 -0.02 0.02 -0.01 8 7 0.00 0.09 0.04 -0.05 -0.03 0.10 -0.01 0.03 0.00 9 7 -0.08 0.12 -0.14 0.00 0.00 0.03 0.10 0.02 0.39 10 6 -0.03 -0.02 -0.05 0.02 0.00 -0.08 0.03 0.01 0.01 11 6 0.06 0.03 -0.03 -0.02 0.02 0.06 0.01 0.00 0.01 12 6 -0.09 -0.01 -0.06 0.05 0.05 -0.12 -0.01 0.02 0.00 13 6 -0.02 -0.10 -0.05 0.02 0.01 -0.07 0.05 -0.03 -0.02 14 6 0.22 0.06 -0.05 -0.10 -0.17 0.20 0.18 0.08 -0.04 15 6 0.03 0.07 0.04 -0.01 0.03 0.03 -0.04 0.01 0.08 16 6 -0.03 -0.04 -0.03 0.05 -0.02 -0.05 0.07 -0.03 -0.00 17 6 -0.03 -0.18 -0.06 -0.02 0.05 -0.05 0.06 -0.08 -0.02 18 6 0.05 -0.01 0.08 -0.00 0.01 0.01 -0.06 0.06 0.01 19 6 -0.05 0.04 0.00 0.04 -0.04 -0.02 0.06 -0.00 0.02 20 6 -0.04 -0.13 -0.04 -0.03 0.06 -0.02 0.06 -0.07 -0.01 21 6 -0.08 -0.01 -0.04 -0.03 -0.09 -0.02 -0.02 0.02 -0.01 22 6 0.03 -0.06 0.07 0.02 -0.02 0.00 0.01 0.02 0.01 23 6 -0.06 0.01 0.00 0.00 0.00 -0.00 0.06 -0.00 0.02 24 6 0.06 -0.05 0.08 -0.01 0.00 -0.00 -0.10 0.03 -0.08 25 6 0.05 0.14 0.08 -0.03 0.12 0.13 -0.01 0.03 0.00 26 6 0.08 -0.05 0.05 -0.01 -0.00 -0.00 -0.08 0.00 -0.11 27 6 0.04 -0.08 0.07 -0.01 -0.00 -0.00 -0.14 -0.02 -0.10 28 6 0.07 -0.05 0.01 -0.01 -0.00 -0.00 -0.10 -0.05 -0.16 29 6 0.02 -0.08 0.04 -0.01 -0.01 -0.00 -0.14 -0.06 -0.15 30 6 0.03 -0.05 0.01 -0.01 -0.01 -0.00 -0.13 -0.07 -0.16 31 6 -0.01 0.02 -0.05 -0.00 -0.00 0.01 -0.07 -0.03 0.00 32 1 0.05 -0.03 -0.08 -0.02 0.15 0.13 -0.04 -0.05 -0.07 33 1 -0.09 0.01 -0.04 0.04 0.08 -0.19 -0.02 0.04 0.01 34 1 -0.09 -0.02 -0.07 0.12 0.04 -0.10 -0.01 0.02 0.00 35 1 0.29 0.10 0.04 -0.14 -0.30 0.09 0.34 0.10 0.12 36 1 0.27 0.04 -0.16 -0.13 -0.23 0.29 0.25 0.15 -0.23 37 1 0.21 0.06 -0.03 -0.09 -0.12 0.34 0.07 0.04 -0.03 38 1 -0.09 0.02 -0.05 0.07 -0.08 -0.15 0.02 0.01 0.01 39 1 -0.02 -0.24 -0.08 -0.05 0.08 -0.07 0.07 -0.10 -0.03 40 1 -0.05 0.12 0.03 0.07 -0.07 -0.01 0.06 0.03 0.02 41 1 -0.05 -0.17 -0.04 -0.07 0.09 0.00 0.05 -0.10 -0.01 42 1 -0.14 -0.07 -0.10 -0.02 -0.21 -0.08 -0.03 0.01 -0.01 43 1 0.03 -0.13 0.07 0.03 -0.05 -0.01 0.04 -0.00 -0.02 44 1 0.12 0.23 0.16 -0.04 0.21 0.22 0.01 0.05 0.01 45 1 0.11 -0.03 0.05 -0.01 0.00 -0.00 -0.06 0.02 -0.11 46 1 0.02 -0.08 0.09 -0.01 -0.00 -0.00 -0.16 -0.01 -0.06 47 1 0.09 -0.03 -0.01 -0.01 -0.00 -0.01 -0.08 -0.05 -0.19 48 1 -0.01 -0.09 0.03 -0.01 -0.01 -0.01 -0.17 -0.09 -0.15 13 14 15 A A A Frequencies -- 143.3371 159.4853 187.7058 Red. masses -- 8.0485 5.8695 6.7776 Frc consts -- 0.0974 0.0880 0.1407 IR Inten -- 4.8768 4.0375 0.4102 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 -0.05 0.02 0.04 0.06 0.09 -0.02 0.05 0.00 2 9 -0.12 0.07 0.01 -0.09 0.08 0.00 -0.06 -0.19 0.00 3 9 -0.05 -0.11 -0.08 -0.06 -0.10 -0.05 -0.04 0.14 -0.05 4 8 -0.08 -0.06 -0.07 -0.05 -0.05 -0.06 -0.11 0.07 -0.07 5 7 0.15 -0.02 0.05 0.03 -0.00 -0.02 0.24 0.15 0.07 6 7 -0.04 0.25 0.06 0.04 -0.14 0.05 -0.00 0.05 0.00 7 7 0.09 -0.06 0.01 0.01 0.02 -0.01 0.10 0.11 0.01 8 7 0.05 -0.15 -0.00 0.00 -0.04 0.02 -0.03 -0.15 -0.01 9 7 -0.02 0.21 0.04 0.11 -0.16 0.08 0.00 -0.05 0.02 10 6 -0.03 -0.02 -0.03 -0.02 -0.02 -0.03 -0.02 0.09 0.00 11 6 0.01 0.01 0.01 0.02 -0.00 0.01 -0.01 0.11 0.02 12 6 0.10 -0.06 -0.02 0.03 -0.01 -0.05 0.15 0.09 -0.02 13 6 -0.07 0.04 0.02 -0.05 0.02 -0.00 -0.03 0.01 0.05 14 6 0.12 -0.01 0.03 0.19 0.04 -0.02 -0.06 0.07 0.04 15 6 -0.01 0.10 0.04 0.01 -0.01 0.07 -0.01 0.09 0.00 16 6 -0.09 0.04 -0.00 -0.07 0.04 -0.01 -0.04 -0.08 0.02 17 6 -0.09 0.13 0.03 -0.09 0.10 0.01 0.01 -0.14 0.01 18 6 -0.03 0.21 0.05 0.07 -0.18 0.01 0.01 -0.05 0.00 19 6 -0.09 0.00 -0.03 -0.07 0.01 -0.02 -0.04 -0.06 -0.02 20 6 -0.09 0.13 0.01 -0.09 0.12 0.01 0.04 -0.19 -0.03 21 6 0.12 -0.08 0.04 0.03 -0.04 -0.01 0.17 -0.01 0.05 22 6 0.00 0.10 0.03 0.08 -0.12 0.03 0.01 -0.09 -0.01 23 6 -0.08 0.01 -0.03 -0.08 0.01 -0.02 -0.02 -0.05 -0.03 24 6 -0.01 0.10 0.02 0.04 -0.11 -0.02 0.01 -0.05 0.00 25 6 0.03 -0.13 -0.02 -0.01 0.00 0.02 -0.07 -0.07 -0.03 26 6 0.02 -0.01 -0.01 0.05 -0.01 -0.03 0.00 -0.02 -0.00 27 6 0.02 -0.00 -0.00 -0.01 -0.03 -0.00 -0.02 -0.03 0.00 28 6 0.04 -0.15 -0.04 -0.00 0.13 -0.05 -0.01 0.04 -0.00 29 6 0.04 -0.15 -0.04 -0.06 0.11 -0.02 -0.03 0.03 0.00 30 6 0.05 -0.18 -0.05 -0.04 0.16 -0.04 -0.03 0.05 0.00 31 6 0.03 -0.04 -0.02 -0.00 0.06 -0.02 -0.03 0.02 0.00 32 1 0.00 -0.01 -0.01 -0.01 -0.05 -0.05 -0.00 0.13 0.04 33 1 0.12 -0.12 -0.08 0.03 -0.02 -0.09 0.19 -0.04 -0.10 34 1 0.12 -0.06 -0.01 0.05 -0.00 -0.04 0.17 0.10 0.00 35 1 0.23 -0.04 0.11 0.43 0.00 0.17 -0.19 0.10 -0.05 36 1 0.17 0.02 -0.10 0.28 0.19 -0.27 -0.10 -0.04 0.16 37 1 0.04 -0.02 0.09 -0.00 -0.02 0.02 0.06 0.12 0.04 38 1 -0.03 -0.04 -0.04 -0.02 -0.05 -0.06 -0.10 0.07 -0.05 39 1 -0.10 0.17 0.04 -0.10 0.14 0.01 0.04 -0.19 0.02 40 1 -0.08 -0.05 -0.05 -0.06 -0.03 -0.02 -0.06 -0.04 -0.04 41 1 -0.07 0.18 0.01 -0.09 0.17 0.02 0.08 -0.27 -0.06 42 1 0.16 -0.07 0.06 0.04 -0.07 -0.02 0.27 -0.02 0.08 43 1 0.02 0.03 0.02 0.09 -0.12 0.01 0.02 -0.16 -0.01 44 1 -0.03 -0.17 -0.05 -0.02 0.02 0.04 -0.22 -0.14 -0.08 45 1 0.01 0.04 0.00 0.09 -0.03 -0.04 0.02 -0.03 -0.00 46 1 0.01 0.04 0.00 -0.02 -0.08 0.01 -0.02 -0.05 0.01 47 1 0.05 -0.20 -0.05 0.01 0.19 -0.06 -0.01 0.06 -0.01 48 1 0.05 -0.20 -0.05 -0.10 0.14 -0.01 -0.05 0.04 0.01 16 17 18 A A A Frequencies -- 199.3743 207.3614 221.7394 Red. masses -- 2.3416 4.0099 1.8229 Frc consts -- 0.0548 0.1016 0.0528 IR Inten -- 5.1009 2.4192 1.7061 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 0.02 0.00 0.04 0.04 0.02 0.03 0.01 0.01 2 9 0.05 0.04 -0.07 0.09 0.01 -0.09 -0.01 0.02 0.04 3 9 -0.05 -0.03 0.06 -0.04 -0.00 0.07 0.03 0.00 -0.02 4 8 0.02 0.06 0.02 0.03 0.05 0.04 -0.01 -0.03 -0.01 5 7 -0.00 -0.04 0.06 0.02 -0.01 0.09 -0.00 -0.01 -0.04 6 7 0.03 0.04 0.02 -0.09 0.06 -0.02 -0.04 0.02 -0.02 7 7 0.02 -0.08 0.03 0.04 -0.08 0.06 -0.01 0.01 -0.02 8 7 0.03 -0.01 -0.03 0.02 -0.01 -0.03 0.01 -0.00 0.02 9 7 0.04 -0.02 0.06 -0.08 -0.03 -0.09 -0.06 -0.02 -0.03 10 6 -0.01 0.01 -0.02 -0.02 0.03 -0.01 0.00 -0.02 0.00 11 6 0.01 0.03 -0.01 -0.04 0.04 0.04 0.01 -0.01 0.01 12 6 -0.03 -0.05 0.04 -0.03 -0.04 0.06 0.01 0.00 -0.02 13 6 -0.00 0.02 -0.07 0.00 0.03 -0.08 0.00 -0.02 0.03 14 6 -0.03 -0.02 0.02 0.09 -0.01 0.09 0.10 0.02 -0.01 15 6 0.01 0.05 -0.01 -0.05 0.08 0.04 -0.01 0.02 0.02 16 6 0.01 0.02 -0.06 0.03 0.02 -0.07 0.00 -0.01 0.03 17 6 -0.04 0.01 -0.06 -0.02 -0.01 -0.08 0.02 0.01 0.03 18 6 0.03 -0.02 0.04 -0.04 -0.02 -0.09 -0.02 -0.00 -0.05 19 6 0.01 0.02 -0.01 0.02 0.01 -0.01 0.00 -0.02 0.01 20 6 -0.05 -0.00 -0.03 -0.04 -0.04 -0.04 0.02 0.04 0.02 21 6 -0.00 0.01 0.03 0.00 0.03 0.04 0.01 -0.02 -0.02 22 6 -0.00 -0.04 0.03 0.04 -0.06 -0.08 0.03 -0.01 -0.04 23 6 -0.03 -0.00 -0.00 -0.02 -0.01 -0.00 0.02 0.01 0.00 24 6 0.03 -0.02 0.04 -0.05 -0.04 -0.09 -0.03 -0.01 -0.05 25 6 0.04 -0.07 -0.02 0.04 -0.08 -0.03 -0.00 0.02 0.01 26 6 0.05 0.00 0.00 -0.10 -0.04 -0.01 -0.07 -0.03 -0.01 27 6 -0.02 -0.02 0.04 0.02 -0.01 -0.08 -0.01 -0.01 -0.05 28 6 0.02 0.02 -0.05 -0.07 -0.00 0.09 -0.05 -0.01 0.05 29 6 -0.04 0.00 -0.01 0.06 0.03 0.02 0.01 0.01 0.01 30 6 -0.02 0.02 -0.05 0.00 0.03 0.10 -0.02 0.01 0.06 31 6 -0.01 0.01 -0.04 -0.00 0.01 0.09 -0.03 -0.00 0.06 32 1 0.03 0.04 0.01 -0.06 0.05 0.02 0.01 -0.05 -0.02 33 1 -0.03 -0.07 0.07 -0.02 -0.07 0.08 0.01 0.02 -0.05 34 1 -0.05 -0.09 0.01 -0.04 -0.08 0.03 0.03 0.02 -0.01 35 1 -0.42 0.18 -0.23 0.41 -0.19 0.28 -0.27 0.31 -0.18 36 1 -0.12 -0.41 0.35 0.20 0.19 -0.20 0.05 -0.42 0.24 37 1 0.43 0.14 -0.04 -0.22 -0.09 0.24 0.61 0.19 -0.11 38 1 0.01 0.07 0.06 0.03 0.05 0.05 -0.00 -0.03 -0.01 39 1 -0.06 0.02 -0.09 -0.05 -0.01 -0.11 0.03 0.02 0.04 40 1 0.03 0.02 0.01 0.05 0.02 0.01 -0.01 -0.02 -0.01 41 1 -0.08 -0.01 -0.02 -0.07 -0.07 -0.04 0.02 0.07 0.02 42 1 -0.03 0.06 0.04 -0.02 0.08 0.06 0.01 -0.04 -0.03 43 1 -0.01 -0.08 0.04 0.10 -0.11 -0.12 0.05 -0.03 -0.06 44 1 0.07 -0.10 -0.06 0.05 -0.13 -0.08 -0.01 0.04 0.03 45 1 0.09 0.01 0.01 -0.17 -0.07 -0.02 -0.11 -0.04 -0.01 46 1 -0.04 -0.03 0.07 0.06 -0.01 -0.14 0.01 -0.01 -0.07 47 1 0.05 0.04 -0.08 -0.11 -0.01 0.15 -0.07 -0.01 0.08 48 1 -0.09 -0.00 -0.02 0.14 0.05 0.03 0.06 0.02 0.01 19 20 21 A A A Frequencies -- 239.4748 241.6866 279.1330 Red. masses -- 5.6304 7.5360 7.1369 Frc consts -- 0.1902 0.2594 0.3276 IR Inten -- 0.9333 0.7242 0.5562 Atom AN X Y Z X Y Z X Y Z 1 16 0.12 -0.07 0.14 -0.02 0.02 -0.03 -0.08 -0.05 0.08 2 9 0.04 -0.05 -0.11 0.06 -0.30 -0.03 0.07 0.01 -0.00 3 9 -0.09 -0.04 0.04 0.07 -0.22 -0.06 0.04 0.02 -0.02 4 8 0.05 -0.02 0.04 -0.01 -0.02 -0.02 -0.01 -0.12 -0.01 5 7 0.06 0.08 0.00 -0.02 -0.01 -0.02 -0.03 -0.06 -0.03 6 7 -0.03 -0.18 0.05 0.00 0.04 -0.01 -0.14 0.20 0.10 7 7 0.01 0.08 -0.01 -0.01 0.00 -0.01 -0.01 -0.04 -0.02 8 7 -0.03 -0.02 0.00 -0.01 0.00 0.00 0.03 -0.01 0.02 9 7 -0.00 0.05 -0.04 -0.01 -0.01 0.01 0.15 -0.10 -0.10 10 6 -0.01 0.01 0.02 0.00 -0.01 -0.01 -0.04 -0.03 0.02 11 6 -0.03 -0.05 0.04 0.01 -0.00 -0.01 -0.08 -0.02 0.03 12 6 0.02 0.04 -0.01 -0.01 -0.01 -0.01 0.00 -0.02 -0.02 13 6 -0.02 0.04 -0.07 -0.01 0.05 0.03 -0.01 0.01 0.01 14 6 -0.10 0.14 -0.12 0.04 -0.04 0.03 -0.12 0.12 -0.08 15 6 -0.01 -0.17 0.09 0.00 0.04 -0.02 -0.11 0.04 0.08 16 6 -0.02 0.04 -0.08 -0.03 0.17 0.06 0.01 -0.00 0.02 17 6 -0.06 -0.01 -0.07 0.02 0.01 0.02 0.02 0.00 0.00 18 6 -0.01 0.01 -0.00 0.00 -0.00 -0.00 -0.08 0.11 0.05 19 6 -0.04 0.07 -0.02 -0.09 0.49 0.11 0.01 -0.01 0.02 20 6 -0.08 -0.05 -0.05 0.03 -0.03 0.00 0.03 -0.01 0.00 21 6 0.04 0.02 0.00 -0.01 -0.01 -0.01 -0.01 -0.05 -0.02 22 6 0.06 0.13 0.03 -0.01 -0.03 -0.01 -0.09 0.08 0.05 23 6 -0.08 0.00 -0.02 -0.01 0.17 0.04 0.04 -0.00 0.01 24 6 -0.02 0.06 -0.03 0.00 -0.02 0.00 0.00 -0.11 -0.04 25 6 -0.05 0.02 -0.00 -0.00 0.01 0.01 0.03 -0.00 0.02 26 6 -0.03 0.04 -0.01 0.00 -0.01 0.00 0.06 -0.17 -0.10 27 6 0.02 0.06 -0.03 -0.01 -0.01 0.00 0.10 -0.17 -0.06 28 6 0.00 -0.03 0.02 -0.01 0.00 0.00 0.04 0.04 -0.04 29 6 0.06 -0.01 0.00 -0.01 0.00 0.00 0.08 0.02 -0.01 30 6 0.05 -0.06 0.02 -0.01 0.01 0.00 0.07 0.23 0.00 31 6 0.05 -0.04 0.02 -0.01 0.01 0.00 0.10 0.21 -0.01 32 1 -0.08 -0.09 -0.03 0.03 -0.01 0.00 -0.10 -0.06 -0.01 33 1 0.04 -0.01 -0.03 -0.02 -0.01 0.03 -0.00 0.01 -0.07 34 1 0.01 0.07 0.01 -0.05 -0.02 -0.02 0.05 -0.00 -0.00 35 1 -0.31 0.37 -0.17 0.02 -0.04 0.00 -0.17 0.23 -0.06 36 1 -0.16 0.07 0.05 0.05 -0.12 0.04 -0.15 0.21 -0.05 37 1 0.11 0.14 -0.36 0.10 -0.01 0.07 -0.12 0.07 -0.25 38 1 0.05 -0.03 0.00 -0.01 -0.03 -0.03 0.04 -0.11 -0.05 39 1 -0.09 -0.03 -0.11 0.05 -0.12 0.01 0.03 -0.01 0.01 40 1 -0.01 0.08 0.01 -0.11 0.56 0.12 0.00 -0.01 0.00 41 1 -0.08 -0.12 -0.06 0.09 -0.29 -0.05 0.02 -0.02 0.00 42 1 0.07 0.00 0.01 -0.02 -0.02 -0.02 -0.02 -0.07 -0.03 43 1 0.08 0.28 0.01 -0.01 -0.06 -0.01 -0.08 0.02 0.05 44 1 -0.10 0.01 -0.01 0.01 0.03 0.02 0.06 0.03 0.05 45 1 -0.06 0.05 -0.01 0.00 -0.02 0.00 0.10 -0.28 -0.12 46 1 0.04 0.09 -0.06 -0.01 -0.02 0.01 0.14 -0.25 -0.13 47 1 -0.02 -0.06 0.05 -0.00 0.01 -0.00 0.01 0.03 0.00 48 1 0.09 -0.01 0.00 -0.01 0.00 0.00 0.06 0.02 -0.01 22 23 24 A A A Frequencies -- 284.4145 288.4583 306.1272 Red. masses -- 6.3251 4.7532 8.3045 Frc consts -- 0.3015 0.2330 0.4585 IR Inten -- 0.6496 0.0672 5.5900 Atom AN X Y Z X Y Z X Y Z 1 16 0.19 -0.01 -0.03 -0.02 -0.11 -0.07 -0.04 0.06 -0.07 2 9 -0.03 0.00 0.00 -0.05 -0.00 -0.01 -0.23 -0.05 0.01 3 9 -0.01 -0.01 0.00 -0.05 -0.02 0.03 -0.10 -0.04 0.16 4 8 -0.03 0.06 -0.06 0.06 0.07 0.08 0.41 -0.12 0.22 5 7 -0.03 -0.06 -0.03 0.06 0.11 0.04 0.04 -0.01 -0.14 6 7 0.10 0.10 -0.02 0.02 -0.04 -0.03 -0.00 0.14 -0.02 7 7 -0.01 -0.06 -0.01 0.00 0.10 0.01 -0.02 0.06 -0.10 8 7 0.04 -0.00 0.01 -0.06 0.01 -0.02 0.02 -0.05 0.07 9 7 -0.15 -0.13 0.08 0.02 -0.07 -0.01 -0.01 -0.01 0.01 10 6 0.03 0.02 -0.03 0.02 0.01 0.02 0.08 -0.02 0.06 11 6 0.08 0.04 -0.02 0.03 -0.04 -0.02 0.00 -0.01 0.04 12 6 0.00 -0.03 -0.02 -0.00 0.04 0.04 0.00 0.00 0.01 13 6 0.01 -0.02 -0.01 0.01 0.00 -0.01 0.05 0.03 -0.01 14 6 -0.17 0.06 -0.05 0.18 -0.16 0.08 -0.02 0.10 -0.03 15 6 0.11 0.02 -0.04 0.03 -0.08 -0.04 0.01 0.10 -0.03 16 6 0.00 -0.00 -0.01 -0.01 0.00 -0.02 -0.01 0.01 -0.04 17 6 -0.01 -0.00 -0.00 -0.02 -0.00 -0.01 -0.01 -0.00 -0.01 18 6 0.07 0.10 0.01 -0.02 0.08 0.01 0.00 0.01 -0.01 19 6 -0.00 0.02 -0.01 -0.01 -0.00 -0.02 0.01 0.01 -0.06 20 6 -0.01 0.01 -0.00 -0.03 0.00 -0.01 -0.03 -0.03 -0.03 21 6 -0.01 -0.04 -0.02 0.02 0.08 0.02 0.07 -0.10 -0.06 22 6 0.12 0.17 0.01 -0.08 0.23 0.03 0.00 -0.12 -0.04 23 6 -0.01 0.01 -0.00 -0.03 -0.01 -0.01 -0.05 -0.02 -0.03 24 6 0.04 -0.06 0.02 0.01 -0.05 -0.00 0.01 -0.01 0.01 25 6 0.03 -0.01 0.01 -0.07 0.03 -0.03 -0.03 0.05 0.04 26 6 0.01 -0.13 0.05 0.03 -0.11 -0.02 0.01 -0.00 0.01 27 6 -0.06 -0.13 0.01 0.02 -0.10 -0.02 -0.01 -0.01 0.01 28 6 -0.05 -0.01 0.05 0.00 0.01 -0.01 0.00 -0.00 0.00 29 6 -0.11 -0.03 0.02 -0.00 -0.01 -0.00 -0.02 -0.00 0.00 30 6 -0.16 0.08 0.07 -0.02 0.11 0.01 -0.02 0.00 0.00 31 6 -0.19 0.06 0.08 -0.02 0.10 0.01 -0.02 0.00 0.00 32 1 0.10 0.08 0.03 0.02 -0.03 -0.01 0.04 -0.05 0.06 33 1 -0.01 0.01 0.00 0.01 -0.02 0.08 0.00 -0.04 0.13 34 1 0.00 -0.06 -0.04 -0.06 0.07 0.03 -0.15 0.07 -0.01 35 1 -0.13 -0.06 -0.09 0.19 -0.18 0.07 0.01 0.14 0.02 36 1 -0.24 0.34 0.01 0.23 -0.37 0.02 -0.02 0.20 -0.06 37 1 -0.40 -0.05 -0.14 0.30 -0.06 0.25 -0.08 0.04 -0.13 38 1 -0.06 0.06 -0.02 0.02 0.05 0.07 0.42 -0.15 0.00 39 1 -0.01 -0.00 -0.00 -0.03 0.01 -0.02 -0.03 0.01 -0.03 40 1 0.00 0.02 -0.00 0.00 -0.00 -0.01 0.03 0.01 -0.04 41 1 -0.01 0.02 -0.00 -0.02 0.01 -0.01 0.01 -0.03 -0.05 42 1 -0.03 -0.05 -0.03 0.05 0.09 0.04 0.13 -0.20 -0.08 43 1 0.13 0.22 -0.00 -0.13 0.37 0.07 0.01 -0.25 -0.04 44 1 0.07 0.01 0.03 -0.13 -0.01 -0.06 -0.08 0.12 0.12 45 1 0.00 -0.21 0.03 0.05 -0.20 -0.04 0.01 0.01 0.02 46 1 -0.09 -0.20 0.07 0.03 -0.16 -0.02 -0.01 -0.01 0.02 47 1 -0.00 0.02 -0.01 0.01 0.01 -0.01 0.01 0.01 -0.01 48 1 -0.09 -0.04 0.02 -0.01 -0.02 -0.01 -0.02 -0.00 0.00 25 26 27 A A A Frequencies -- 317.3673 340.4122 366.7046 Red. masses -- 7.5961 7.4208 5.6123 Frc consts -- 0.4508 0.5067 0.4447 IR Inten -- 1.2721 12.7061 3.8390 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 -0.04 0.11 -0.00 0.02 -0.01 -0.00 -0.04 -0.02 2 9 -0.22 -0.06 0.08 0.24 0.08 -0.06 0.05 -0.04 -0.00 3 9 0.02 -0.02 0.12 -0.02 0.01 -0.19 -0.09 0.10 -0.16 4 8 -0.03 0.39 -0.06 -0.04 0.22 0.27 0.14 -0.00 -0.02 5 7 -0.02 -0.12 -0.14 0.08 -0.03 -0.20 -0.10 -0.11 -0.03 6 7 -0.05 -0.07 0.06 -0.00 0.03 -0.01 0.02 -0.07 -0.02 7 7 -0.02 -0.07 -0.10 -0.01 0.07 -0.17 -0.03 -0.13 -0.01 8 7 0.09 -0.04 0.05 0.06 -0.08 0.07 0.05 0.03 0.01 9 7 0.04 0.02 -0.05 -0.00 -0.00 0.01 -0.00 0.00 0.00 10 6 0.08 0.10 -0.11 -0.07 -0.06 0.11 0.07 0.10 -0.01 11 6 0.01 0.07 -0.08 -0.00 -0.04 0.02 -0.01 0.08 0.01 12 6 -0.00 -0.06 -0.05 -0.04 -0.05 0.04 0.13 0.08 -0.03 13 6 0.05 0.03 0.01 -0.05 -0.08 -0.00 -0.03 0.22 0.07 14 6 -0.03 -0.07 0.04 -0.01 -0.04 0.02 0.06 0.04 0.07 15 6 -0.04 -0.05 0.07 0.00 0.01 -0.01 0.00 0.00 -0.00 16 6 0.04 0.01 0.01 -0.04 -0.04 0.00 -0.04 0.08 0.03 17 6 0.03 0.02 0.01 -0.04 -0.04 0.01 -0.09 0.12 0.08 18 6 -0.03 -0.01 0.02 0.00 0.00 -0.00 0.00 -0.01 -0.00 19 6 0.06 0.03 -0.04 -0.09 -0.01 0.08 -0.06 -0.06 0.05 20 6 0.04 -0.01 -0.03 -0.06 0.02 0.08 -0.03 -0.21 0.06 21 6 0.04 -0.13 -0.07 0.13 -0.14 -0.10 -0.07 -0.06 -0.03 22 6 -0.02 0.02 0.03 0.01 -0.03 -0.01 -0.02 0.07 0.01 23 6 0.04 0.01 -0.02 -0.08 -0.00 0.05 -0.09 -0.13 0.03 24 6 -0.04 0.01 -0.05 0.01 -0.00 0.01 -0.00 -0.00 -0.00 25 6 0.04 -0.00 0.02 -0.03 0.05 0.03 0.08 -0.01 0.03 26 6 -0.05 0.01 -0.05 0.01 0.00 0.01 -0.00 0.00 -0.00 27 6 0.02 0.02 -0.06 -0.00 -0.00 0.01 -0.00 0.01 -0.00 28 6 -0.02 -0.00 -0.01 0.01 0.00 -0.00 -0.00 0.01 0.00 29 6 0.06 0.01 -0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.00 30 6 0.05 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 31 6 0.07 0.01 0.01 -0.01 0.00 -0.01 0.00 -0.01 0.00 32 1 -0.12 0.21 -0.10 0.04 -0.08 0.04 -0.03 0.11 0.02 33 1 -0.02 -0.04 0.13 -0.01 -0.17 0.05 0.08 0.28 -0.17 34 1 -0.15 -0.12 -0.12 -0.16 0.16 0.10 0.32 0.03 0.02 35 1 -0.03 -0.20 -0.04 0.06 -0.09 0.06 0.05 0.05 0.07 36 1 -0.05 -0.11 0.08 0.00 0.04 -0.03 0.09 -0.07 0.05 37 1 -0.05 -0.04 0.16 -0.11 -0.07 0.03 0.14 0.09 0.14 38 1 -0.17 0.38 0.13 -0.27 0.16 0.27 0.24 0.02 -0.04 39 1 0.03 0.05 0.03 -0.06 -0.02 -0.01 -0.14 0.19 0.05 40 1 0.05 0.05 -0.04 -0.07 0.01 0.11 0.00 -0.07 0.11 41 1 0.07 -0.02 -0.04 -0.11 0.04 0.10 -0.01 -0.34 0.03 42 1 0.05 -0.20 -0.10 0.22 -0.26 -0.12 -0.13 -0.07 -0.05 43 1 -0.01 0.07 0.03 0.01 -0.06 -0.01 -0.04 0.13 0.02 44 1 0.06 0.07 0.09 -0.11 0.14 0.13 0.17 0.03 0.06 45 1 -0.06 -0.00 -0.06 0.02 0.01 0.01 -0.00 -0.01 -0.00 46 1 0.05 0.04 -0.11 -0.01 -0.01 0.02 -0.00 0.01 -0.00 47 1 -0.05 -0.02 0.04 0.01 0.00 -0.01 -0.00 0.01 0.00 48 1 0.08 0.02 -0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.00 28 29 30 A A A Frequencies -- 392.8847 404.2406 407.9694 Red. masses -- 6.3328 4.9059 3.0318 Frc consts -- 0.5759 0.4723 0.2973 IR Inten -- 0.7915 6.0134 0.3789 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.04 0.08 -0.07 -0.06 -0.06 0.01 0.01 0.01 2 9 -0.02 0.01 0.06 -0.01 0.01 -0.01 0.00 -0.00 0.00 3 9 -0.04 -0.01 -0.21 -0.02 -0.07 -0.04 0.01 0.01 0.00 4 8 0.23 0.07 -0.05 0.04 0.01 -0.02 -0.00 -0.00 0.00 5 7 0.00 0.06 0.09 -0.02 -0.03 0.01 0.00 0.01 -0.00 6 7 0.00 0.09 0.07 0.05 -0.09 -0.02 -0.01 0.02 0.01 7 7 0.01 0.04 0.08 0.01 -0.06 0.01 -0.00 0.01 -0.00 8 7 -0.05 0.04 -0.04 0.03 -0.01 0.00 -0.01 0.00 -0.00 9 7 -0.00 -0.01 -0.02 -0.00 0.01 -0.01 0.00 0.00 0.00 10 6 0.12 0.01 -0.12 0.04 0.04 0.00 -0.01 -0.01 -0.00 11 6 0.08 -0.03 -0.15 0.03 0.15 0.13 -0.00 -0.02 -0.03 12 6 0.02 -0.00 -0.04 0.05 0.04 -0.03 -0.01 -0.01 0.00 13 6 0.07 -0.12 -0.02 0.06 -0.17 -0.03 -0.01 0.02 0.00 14 6 -0.06 -0.14 -0.13 0.00 0.22 0.16 -0.00 -0.04 -0.03 15 6 0.01 -0.02 0.01 0.04 0.05 0.01 -0.01 -0.00 -0.00 16 6 0.03 -0.06 0.02 0.02 -0.08 -0.03 -0.00 0.01 0.01 17 6 -0.04 -0.13 0.03 0.03 -0.19 -0.03 -0.01 0.03 0.00 18 6 0.01 0.02 0.05 0.01 -0.04 0.01 0.00 -0.00 -0.00 19 6 -0.04 -0.01 0.09 -0.01 0.02 0.00 0.00 -0.00 0.00 20 6 -0.09 0.05 0.15 -0.05 0.15 0.05 0.01 -0.02 -0.01 21 6 -0.03 0.10 0.05 -0.01 -0.03 0.01 0.00 0.01 -0.00 22 6 0.03 -0.10 0.04 -0.07 0.08 0.03 0.01 -0.02 -0.00 23 6 -0.11 0.02 0.10 -0.06 0.11 0.03 0.01 -0.02 -0.00 24 6 -0.03 0.02 -0.05 -0.02 -0.01 -0.04 0.00 0.01 0.01 25 6 -0.03 -0.01 -0.03 0.04 -0.03 0.01 -0.01 0.00 -0.00 26 6 -0.05 -0.00 -0.05 -0.03 -0.04 -0.04 0.04 -0.20 -0.04 27 6 -0.00 -0.01 -0.07 -0.01 0.07 -0.03 -0.04 0.21 0.05 28 6 -0.03 -0.03 -0.00 -0.04 0.06 0.01 -0.03 0.20 0.04 29 6 0.03 0.01 -0.02 0.02 -0.04 -0.03 0.03 -0.20 -0.04 30 6 0.01 0.01 0.01 0.01 -0.01 0.00 0.00 -0.00 -0.00 31 6 0.02 0.02 0.04 0.02 -0.02 0.02 0.00 -0.01 -0.01 32 1 0.01 0.01 -0.17 0.04 0.22 0.17 -0.01 -0.03 -0.03 33 1 0.00 0.02 0.02 0.04 0.10 -0.13 -0.01 -0.03 0.04 34 1 0.01 -0.11 -0.09 0.16 0.02 0.00 -0.05 -0.01 -0.01 35 1 -0.10 -0.28 -0.25 0.01 0.27 0.20 -0.00 -0.05 -0.04 36 1 -0.13 -0.07 -0.01 0.01 0.26 0.14 -0.01 -0.04 -0.02 37 1 -0.15 -0.16 -0.08 -0.00 0.20 0.10 -0.01 -0.03 -0.02 38 1 0.23 0.07 -0.02 -0.01 -0.00 -0.07 0.01 0.00 0.01 39 1 -0.09 -0.15 -0.04 0.03 -0.28 -0.06 -0.01 0.04 0.01 40 1 0.05 -0.01 0.18 0.02 -0.01 0.02 -0.00 0.00 0.00 41 1 -0.14 0.12 0.17 -0.06 0.25 0.07 0.00 -0.04 -0.01 42 1 -0.05 0.17 0.08 -0.02 -0.03 0.00 0.01 0.01 0.00 43 1 0.04 -0.19 0.03 -0.12 0.17 0.08 0.01 0.00 -0.01 44 1 -0.03 -0.07 -0.09 0.06 -0.02 0.01 -0.01 0.00 -0.00 45 1 -0.09 -0.00 -0.05 -0.04 -0.11 -0.06 0.09 -0.44 -0.09 46 1 0.02 -0.02 -0.10 -0.01 0.14 -0.04 -0.08 0.41 0.10 47 1 -0.05 -0.06 0.03 -0.06 0.12 0.05 -0.07 0.42 0.09 48 1 0.06 0.01 -0.02 0.06 -0.08 -0.04 0.08 -0.44 -0.09 31 32 33 A A A Frequencies -- 429.6214 446.7961 469.7641 Red. masses -- 2.5573 5.4203 5.2161 Frc consts -- 0.2781 0.6375 0.6782 IR Inten -- 3.4316 0.0281 0.8209 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 0.02 0.01 -0.08 -0.01 -0.03 0.00 0.04 -0.01 2 9 0.00 -0.01 -0.04 0.03 0.02 -0.03 -0.01 -0.00 -0.00 3 9 -0.06 -0.03 0.06 -0.02 0.02 0.03 0.01 0.00 -0.01 4 8 -0.06 0.04 0.08 -0.07 -0.07 -0.01 -0.00 0.00 -0.03 5 7 -0.05 -0.03 0.01 0.02 0.01 -0.02 0.00 -0.00 -0.00 6 7 0.01 0.04 0.02 0.21 -0.01 0.11 -0.00 -0.12 -0.04 7 7 -0.02 -0.03 0.02 0.00 0.03 -0.02 0.00 -0.01 -0.00 8 7 0.01 0.04 -0.01 -0.01 -0.01 0.01 0.01 -0.01 0.00 9 7 -0.00 -0.01 -0.01 -0.05 -0.02 -0.03 0.03 -0.12 -0.02 10 6 0.02 -0.03 0.08 -0.00 -0.03 0.04 0.01 0.02 -0.01 11 6 0.03 -0.07 -0.02 0.13 0.02 0.01 -0.02 0.02 0.04 12 6 0.18 0.11 -0.00 -0.07 -0.04 0.05 -0.02 -0.01 0.00 13 6 0.01 -0.02 0.03 -0.01 0.02 0.01 0.01 0.01 -0.01 14 6 -0.00 -0.07 -0.04 -0.01 0.01 0.01 0.01 0.05 0.05 15 6 0.02 -0.04 -0.01 0.13 0.03 -0.02 -0.00 -0.07 -0.00 16 6 -0.02 -0.01 -0.02 -0.01 0.00 -0.01 0.01 0.01 -0.00 17 6 0.03 -0.03 0.02 -0.01 0.13 0.03 0.00 -0.02 -0.01 18 6 0.01 0.02 0.02 0.12 -0.00 0.17 -0.03 0.06 -0.02 19 6 -0.02 0.01 -0.07 -0.01 0.03 -0.02 0.01 -0.01 0.01 20 6 0.02 0.04 -0.03 0.03 -0.08 -0.03 -0.01 0.01 0.01 21 6 -0.05 0.01 -0.01 0.02 -0.00 -0.01 0.00 -0.01 -0.00 22 6 0.01 -0.06 0.01 0.01 -0.05 0.18 0.02 -0.14 -0.05 23 6 -0.02 0.03 -0.06 0.02 -0.07 -0.04 -0.00 0.01 0.02 24 6 -0.01 0.03 -0.01 -0.04 0.06 -0.14 -0.05 0.31 0.09 25 6 0.02 0.01 -0.00 -0.02 0.01 0.00 0.00 -0.00 0.00 26 6 -0.01 -0.01 -0.02 -0.10 0.01 -0.12 0.01 0.02 0.02 27 6 -0.00 0.00 -0.02 -0.02 0.03 -0.19 -0.00 0.03 0.03 28 6 -0.01 -0.01 -0.00 -0.07 -0.04 -0.00 0.04 -0.19 -0.04 29 6 0.01 -0.02 -0.01 0.06 0.01 -0.09 0.03 -0.20 -0.03 30 6 -0.00 0.01 0.01 -0.01 0.01 0.03 -0.02 0.10 0.02 31 6 0.00 0.02 0.02 0.02 0.01 0.14 -0.06 0.30 0.04 32 1 0.05 -0.10 -0.02 0.20 -0.01 0.06 -0.04 0.05 0.04 33 1 0.16 0.31 -0.44 -0.06 -0.11 0.23 -0.02 -0.03 0.07 34 1 0.57 0.23 0.19 -0.24 -0.04 -0.01 -0.08 -0.04 -0.03 35 1 -0.01 -0.09 -0.06 -0.05 -0.06 -0.06 0.02 0.10 0.08 36 1 -0.02 -0.04 -0.02 -0.07 0.11 0.10 0.04 0.01 0.01 37 1 -0.03 -0.08 -0.05 -0.09 -0.03 -0.02 0.06 0.06 0.04 38 1 -0.16 0.02 0.09 -0.05 -0.07 -0.03 0.01 0.01 -0.03 39 1 0.05 -0.06 0.03 -0.04 0.24 0.05 -0.00 -0.04 -0.02 40 1 -0.04 -0.00 -0.09 -0.04 0.12 -0.01 0.03 -0.04 0.02 41 1 0.09 0.06 -0.06 0.05 -0.09 -0.04 -0.02 -0.00 0.02 42 1 -0.08 0.03 -0.01 0.04 -0.02 -0.01 0.01 -0.02 -0.00 43 1 0.01 -0.11 0.02 -0.13 -0.08 0.30 0.04 -0.14 -0.07 44 1 0.07 0.02 -0.00 -0.04 0.01 0.01 0.00 -0.00 0.01 45 1 -0.02 -0.03 -0.02 -0.22 -0.04 -0.14 0.06 -0.18 -0.02 46 1 0.01 -0.00 -0.03 0.03 0.02 -0.25 0.03 -0.17 0.00 47 1 -0.01 -0.03 0.00 -0.10 -0.09 0.05 0.10 -0.46 -0.11 48 1 0.03 -0.04 -0.02 0.18 -0.01 -0.09 0.06 -0.48 -0.09 34 35 36 A A A Frequencies -- 480.7780 518.0591 529.6034 Red. masses -- 3.1139 6.5354 4.5649 Frc consts -- 0.4241 1.0334 0.7544 IR Inten -- 11.5190 6.7115 16.3127 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.00 0.01 -0.01 0.01 0.02 -0.02 -0.01 2 9 0.02 -0.04 -0.01 0.23 0.00 0.24 -0.03 -0.03 0.09 3 9 0.01 -0.02 0.00 -0.16 -0.04 0.02 0.17 0.03 0.02 4 8 -0.00 -0.03 -0.00 0.08 0.01 -0.02 0.08 0.03 0.13 5 7 0.00 -0.01 -0.02 0.00 0.00 0.00 -0.01 -0.00 0.02 6 7 0.03 0.00 0.03 -0.00 -0.02 -0.01 0.05 -0.05 0.05 7 7 -0.01 -0.01 -0.02 0.01 0.00 0.00 0.01 -0.01 0.03 8 7 0.01 -0.01 0.01 -0.00 -0.01 0.00 0.00 -0.00 -0.01 9 7 -0.01 -0.00 -0.00 0.01 -0.00 -0.00 -0.04 -0.02 0.00 10 6 -0.01 0.03 0.01 -0.00 0.02 -0.05 -0.17 -0.03 -0.07 11 6 -0.01 0.00 -0.04 -0.00 0.04 -0.03 -0.08 0.02 -0.03 12 6 -0.02 -0.01 0.04 -0.05 -0.03 -0.03 0.01 -0.01 -0.15 13 6 -0.04 0.20 0.04 -0.07 -0.04 0.11 -0.17 -0.01 -0.09 14 6 0.01 -0.03 -0.02 -0.00 0.00 0.00 -0.01 -0.01 -0.01 15 6 0.01 0.01 -0.01 -0.01 0.03 -0.00 -0.04 0.10 -0.01 16 6 -0.05 0.21 0.04 0.01 -0.04 0.20 -0.05 -0.01 0.08 17 6 0.04 -0.17 -0.04 -0.08 -0.05 0.11 -0.08 0.00 -0.14 18 6 0.02 -0.00 0.03 -0.00 -0.01 -0.01 0.05 -0.03 0.05 19 6 0.02 -0.15 -0.03 0.03 0.04 -0.19 -0.03 -0.03 0.07 20 6 -0.02 0.09 0.01 -0.03 0.05 -0.24 -0.07 0.01 -0.10 21 6 -0.00 -0.02 -0.02 0.01 0.00 0.01 -0.00 0.01 0.02 22 6 0.01 0.00 0.03 -0.00 0.01 -0.01 0.02 0.03 0.06 23 6 -0.02 0.11 0.02 -0.05 0.04 -0.25 0.11 0.02 0.04 24 6 0.00 -0.00 -0.02 -0.01 0.01 0.01 0.02 0.03 -0.02 25 6 0.00 0.01 0.01 -0.00 -0.01 -0.00 0.01 -0.02 -0.01 26 6 -0.01 0.00 -0.02 -0.00 0.01 0.00 0.02 0.02 -0.02 27 6 -0.00 0.00 -0.03 -0.00 0.00 0.01 0.01 0.02 -0.04 28 6 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.02 -0.02 -0.01 29 6 0.01 0.01 -0.01 -0.00 -0.01 0.00 0.02 -0.01 -0.04 30 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.01 0.00 31 6 0.00 -0.01 0.02 -0.00 0.02 -0.00 -0.02 0.02 0.06 32 1 0.00 -0.02 -0.04 -0.01 0.05 -0.04 -0.04 -0.02 -0.02 33 1 -0.03 -0.03 0.16 -0.04 -0.07 0.08 0.04 0.00 -0.60 34 1 -0.13 -0.02 -0.00 -0.12 -0.08 -0.09 0.37 0.08 0.02 35 1 0.01 -0.07 -0.04 -0.00 -0.04 -0.02 0.03 -0.01 0.02 36 1 0.01 -0.07 -0.02 -0.00 -0.02 0.01 0.02 -0.04 -0.07 37 1 0.01 -0.02 0.03 -0.01 0.02 0.05 -0.00 0.01 0.03 38 1 -0.16 -0.09 -0.18 0.29 0.07 0.09 0.18 0.06 0.17 39 1 0.11 -0.56 -0.11 0.06 -0.04 0.24 -0.02 -0.00 -0.07 40 1 0.10 -0.56 -0.12 -0.19 0.04 -0.40 -0.13 -0.05 -0.03 41 1 0.00 -0.00 -0.00 0.23 0.13 -0.32 -0.25 -0.04 -0.05 42 1 -0.00 -0.04 -0.03 0.01 0.00 0.01 -0.00 0.04 0.03 43 1 -0.01 0.00 0.05 0.00 0.04 -0.01 -0.03 0.08 0.11 44 1 0.01 0.03 0.03 -0.01 -0.01 -0.01 0.02 -0.03 -0.02 45 1 -0.02 0.00 -0.02 0.00 -0.00 0.00 -0.01 0.01 -0.02 46 1 0.00 0.01 -0.03 -0.00 -0.00 0.01 0.00 0.02 -0.04 47 1 -0.01 0.00 0.00 0.00 -0.02 -0.00 0.04 -0.03 -0.03 48 1 0.02 0.02 -0.01 -0.00 -0.02 0.00 0.06 -0.02 -0.04 37 38 39 A A A Frequencies -- 540.0471 567.9219 569.8843 Red. masses -- 8.7803 1.2722 6.3709 Frc consts -- 1.5088 0.2418 1.2191 IR Inten -- 12.3317 145.3303 0.9489 Atom AN X Y Z X Y Z X Y Z 1 16 0.15 0.05 -0.13 0.00 0.00 -0.01 0.00 -0.00 0.02 2 9 -0.00 -0.00 0.01 0.01 0.01 -0.05 -0.00 -0.00 0.01 3 9 0.02 0.00 0.00 -0.00 -0.01 0.02 -0.01 0.00 -0.01 4 8 0.01 0.00 0.02 -0.03 0.00 -0.04 0.01 -0.00 0.00 5 7 0.00 0.00 0.00 -0.01 -0.00 -0.01 0.00 0.00 0.00 6 7 0.05 -0.00 0.02 -0.00 0.00 0.01 -0.03 0.01 -0.03 7 7 0.00 0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 8 7 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 9 7 0.28 0.08 -0.15 -0.01 0.01 -0.01 -0.08 -0.01 -0.12 10 6 -0.02 -0.01 -0.01 -0.00 0.00 -0.01 0.01 0.00 0.00 11 6 0.01 0.01 -0.01 -0.01 -0.01 0.01 -0.01 -0.00 0.00 12 6 -0.00 -0.00 -0.02 -0.01 -0.01 -0.02 0.00 0.00 0.02 13 6 -0.02 0.00 -0.01 -0.01 0.00 0.02 0.02 -0.00 -0.00 14 6 -0.00 -0.01 -0.01 -0.00 0.00 0.01 0.00 -0.00 -0.00 15 6 0.02 0.03 -0.03 -0.00 -0.02 -0.00 -0.01 -0.00 -0.00 16 6 -0.01 0.01 0.01 -0.05 0.01 -0.01 0.03 -0.01 -0.00 17 6 -0.01 0.00 -0.02 0.05 -0.03 0.02 -0.01 0.01 0.00 18 6 -0.08 -0.04 0.12 0.00 0.01 0.01 -0.01 -0.00 -0.03 19 6 -0.01 -0.01 0.01 -0.04 -0.02 0.01 0.02 0.01 -0.01 20 6 -0.01 0.00 -0.01 0.04 0.01 0.03 -0.01 -0.00 -0.00 21 6 0.00 0.00 0.00 0.01 0.00 0.01 -0.00 -0.00 -0.00 22 6 0.06 -0.00 0.13 0.00 -0.01 0.00 -0.02 0.01 -0.04 23 6 0.02 0.00 0.01 -0.00 0.02 0.01 -0.01 -0.01 -0.00 24 6 -0.25 -0.07 0.10 0.01 0.00 0.01 0.07 -0.03 0.11 25 6 0.00 -0.00 -0.00 -0.01 -0.00 -0.01 0.00 0.00 0.00 26 6 -0.26 -0.04 -0.00 0.01 -0.00 0.00 0.04 -0.00 0.11 27 6 -0.17 -0.06 0.15 0.01 -0.00 0.00 0.08 0.01 0.09 28 6 -0.25 -0.04 -0.04 -0.01 0.01 -0.01 -0.12 0.01 -0.19 29 6 -0.12 -0.06 0.16 -0.00 0.01 -0.02 -0.06 0.03 -0.23 30 6 0.08 0.03 -0.05 -0.01 0.01 -0.01 -0.07 -0.02 -0.15 31 6 0.29 0.07 -0.06 0.02 -0.02 0.04 0.21 -0.01 0.47 32 1 0.04 -0.00 0.01 -0.02 -0.01 0.01 -0.02 0.00 -0.00 33 1 0.00 0.00 -0.07 -0.01 -0.00 0.02 0.00 0.00 0.02 34 1 0.04 0.01 0.00 -0.02 -0.03 -0.04 -0.01 0.01 0.01 35 1 -0.01 -0.02 -0.02 0.01 0.02 0.02 0.00 0.01 0.01 36 1 -0.01 0.01 0.01 0.01 -0.00 -0.01 0.01 -0.01 -0.01 37 1 -0.02 -0.01 -0.00 0.01 -0.00 -0.00 0.01 0.00 0.00 38 1 0.00 -0.00 0.01 0.75 0.26 0.56 -0.27 -0.09 -0.20 39 1 -0.00 -0.00 -0.01 0.08 -0.01 0.06 -0.03 0.00 -0.02 40 1 -0.02 -0.02 -0.01 -0.05 -0.07 -0.01 0.03 0.04 0.01 41 1 -0.03 -0.01 -0.00 0.06 0.01 0.02 -0.00 0.00 -0.00 42 1 0.00 0.00 0.00 0.02 0.01 0.01 -0.01 -0.01 -0.01 43 1 0.04 0.02 0.14 0.00 -0.02 0.01 0.02 0.01 -0.07 44 1 0.00 -0.00 -0.00 -0.02 -0.00 -0.01 0.01 0.00 0.00 45 1 -0.17 -0.03 0.00 0.02 -0.01 0.00 0.23 0.09 0.14 46 1 -0.12 -0.04 0.08 0.00 -0.02 0.01 -0.03 0.01 0.25 47 1 -0.37 -0.10 0.14 0.00 0.00 -0.03 -0.03 0.11 -0.33 48 1 -0.34 -0.09 0.14 -0.01 -0.00 -0.02 -0.24 0.04 -0.23 40 41 42 A A A Frequencies -- 572.8375 586.4277 614.5402 Red. masses -- 4.6731 4.2164 4.8035 Frc consts -- 0.9035 0.8543 1.0688 IR Inten -- 16.9499 22.2834 14.2722 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.04 0.03 0.01 -0.04 0.07 -0.03 0.01 0.01 2 9 0.01 0.02 -0.06 0.03 0.04 -0.10 0.04 -0.03 -0.07 3 9 -0.01 -0.01 0.03 0.02 -0.02 0.06 0.00 0.04 0.06 4 8 0.01 -0.03 0.00 0.07 -0.04 0.02 0.09 0.08 -0.00 5 7 0.00 0.00 -0.00 0.00 0.01 0.00 -0.02 -0.03 -0.00 6 7 -0.00 0.01 -0.01 0.02 -0.07 -0.05 0.00 0.02 -0.04 7 7 0.00 -0.00 -0.01 0.00 -0.01 -0.01 0.03 0.05 0.06 8 7 0.00 -0.00 0.00 0.01 -0.01 0.00 -0.03 -0.00 -0.03 9 7 0.04 -0.12 -0.02 0.00 0.05 0.00 0.01 -0.00 -0.00 10 6 -0.01 0.01 0.01 -0.03 0.04 -0.00 0.02 -0.08 -0.08 11 6 0.02 0.04 -0.07 0.03 0.12 -0.13 0.07 -0.03 0.07 12 6 -0.00 0.01 0.02 -0.02 0.02 0.02 -0.03 -0.10 -0.16 13 6 -0.00 -0.01 0.03 -0.05 -0.03 0.06 -0.03 -0.08 0.04 14 6 -0.01 -0.03 -0.05 -0.00 -0.04 -0.06 0.00 0.06 0.07 15 6 -0.02 0.15 0.00 -0.03 0.21 -0.02 0.06 -0.08 0.00 16 6 -0.05 -0.03 -0.03 -0.12 -0.10 -0.03 -0.16 0.24 0.06 17 6 0.05 -0.00 0.04 0.08 0.01 0.07 0.06 -0.00 0.07 18 6 0.02 -0.10 -0.03 0.00 -0.06 -0.04 -0.02 0.05 -0.02 19 6 -0.06 -0.00 0.00 -0.14 -0.01 0.02 -0.12 -0.02 0.01 20 6 0.05 0.00 0.04 0.10 0.01 0.04 0.07 0.06 0.04 21 6 0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.01 0.06 0.04 22 6 -0.02 0.08 -0.00 -0.01 0.02 -0.03 -0.02 -0.02 -0.03 23 6 -0.00 0.01 -0.00 0.02 0.02 -0.01 0.06 -0.23 -0.07 24 6 0.02 -0.15 -0.04 -0.02 0.11 0.04 0.00 -0.02 0.00 25 6 0.00 -0.00 0.00 0.01 -0.01 0.01 -0.01 -0.01 -0.02 26 6 -0.03 0.09 0.01 -0.01 -0.01 0.01 -0.01 -0.02 0.02 27 6 -0.03 0.10 0.02 0.00 -0.02 0.01 0.01 -0.01 0.01 28 6 0.01 -0.06 0.00 -0.02 -0.01 -0.01 -0.02 0.01 0.00 29 6 0.01 -0.07 0.01 -0.01 -0.00 -0.00 -0.00 0.01 0.00 30 6 0.05 -0.23 -0.04 -0.03 0.14 0.02 0.00 -0.02 -0.01 31 6 -0.07 0.34 0.03 0.04 -0.13 -0.02 0.00 0.02 -0.01 32 1 0.04 0.01 -0.07 0.05 0.07 -0.14 0.05 0.03 0.09 33 1 -0.00 0.01 0.04 -0.02 0.01 0.04 -0.02 -0.11 -0.26 34 1 -0.02 0.01 0.01 -0.04 0.01 0.00 0.07 -0.13 -0.14 35 1 -0.02 -0.15 -0.12 -0.01 -0.26 -0.19 -0.03 0.14 0.08 36 1 -0.03 -0.04 0.01 -0.04 -0.09 0.03 -0.03 0.17 0.10 37 1 -0.05 -0.02 0.04 -0.07 0.00 0.15 -0.02 0.00 -0.09 38 1 0.07 -0.01 -0.01 -0.15 -0.13 -0.30 -0.37 -0.05 -0.18 39 1 0.07 0.01 0.06 0.12 0.01 0.11 0.09 0.03 0.11 40 1 -0.07 0.02 -0.00 -0.23 0.06 -0.04 -0.20 -0.03 -0.06 41 1 0.09 0.01 0.03 0.16 0.01 0.02 0.07 0.38 0.08 42 1 0.00 -0.01 -0.00 -0.00 -0.03 -0.01 0.05 0.15 0.10 43 1 -0.01 0.15 -0.01 -0.00 0.23 -0.04 0.02 -0.11 -0.07 44 1 -0.00 0.00 0.01 0.01 -0.00 0.01 -0.01 -0.04 -0.05 45 1 -0.10 0.45 0.09 0.05 -0.26 -0.04 -0.01 0.04 0.03 46 1 -0.08 0.45 0.08 0.04 -0.25 -0.03 -0.00 0.04 0.02 47 1 -0.05 0.24 0.09 0.03 -0.26 -0.06 -0.03 0.06 0.01 48 1 -0.03 0.23 0.08 0.01 -0.23 -0.05 -0.03 0.06 0.01 43 44 45 A A A Frequencies -- 616.3486 631.0788 640.4037 Red. masses -- 4.4624 5.4343 3.7451 Frc consts -- 0.9988 1.2751 0.9049 IR Inten -- 14.7864 7.9201 14.1593 Atom AN X Y Z X Y Z X Y Z 1 16 -0.05 -0.05 0.12 -0.06 -0.00 0.12 -0.00 -0.01 -0.02 2 9 -0.03 -0.05 0.05 0.01 0.04 0.00 -0.01 0.02 -0.00 3 9 -0.01 0.03 -0.04 0.10 -0.02 0.03 -0.06 -0.03 -0.02 4 8 -0.09 -0.04 0.04 0.04 0.00 -0.01 0.00 0.05 0.02 5 7 -0.01 -0.01 -0.02 0.00 0.01 0.01 -0.05 -0.06 -0.04 6 7 0.05 0.00 -0.13 0.06 0.05 -0.13 -0.01 -0.00 0.01 7 7 0.00 0.02 -0.00 -0.00 -0.01 -0.00 0.05 0.07 0.07 8 7 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.04 -0.01 -0.04 9 7 0.04 0.02 -0.01 0.05 0.00 -0.01 -0.00 0.00 0.00 10 6 0.01 -0.07 0.05 0.01 0.01 -0.00 -0.00 -0.11 -0.04 11 6 0.16 -0.01 0.01 0.15 0.03 0.02 0.01 -0.08 0.06 12 6 0.02 -0.00 0.03 0.00 0.00 -0.00 -0.03 -0.11 -0.13 13 6 0.05 -0.00 -0.06 -0.10 0.02 -0.00 0.05 0.01 0.02 14 6 0.01 -0.01 -0.02 0.03 0.04 0.05 -0.01 0.01 0.01 15 6 0.08 0.19 -0.03 0.17 -0.18 -0.09 -0.02 0.12 0.05 16 6 0.08 0.17 0.02 -0.08 -0.12 0.01 0.05 0.01 -0.02 17 6 -0.06 -0.02 -0.07 -0.07 0.07 -0.03 0.04 0.11 0.07 18 6 0.01 -0.07 -0.08 -0.02 0.14 -0.04 0.01 -0.08 -0.01 19 6 0.12 0.02 -0.01 -0.09 -0.08 0.02 0.06 -0.07 -0.04 20 6 -0.08 0.01 -0.02 -0.02 -0.09 -0.10 0.07 -0.12 0.04 21 6 0.01 0.01 0.00 -0.01 -0.00 -0.00 0.04 0.07 0.05 22 6 -0.05 0.03 -0.08 -0.04 -0.04 -0.08 -0.01 0.02 0.00 23 6 0.00 -0.11 0.00 0.01 0.25 0.05 -0.08 0.23 0.04 24 6 -0.02 0.02 0.02 -0.00 -0.04 0.01 -0.00 0.01 0.00 25 6 -0.01 0.01 -0.01 0.00 -0.00 0.00 -0.03 -0.01 -0.02 26 6 -0.05 0.00 0.05 -0.05 -0.06 0.05 0.00 0.02 0.00 27 6 -0.00 0.01 0.03 0.02 -0.03 0.02 -0.00 0.02 0.00 28 6 -0.06 -0.03 -0.00 -0.09 0.01 0.01 0.01 -0.01 -0.00 29 6 -0.01 -0.02 0.00 -0.01 0.02 0.00 0.00 -0.01 -0.00 30 6 -0.01 0.04 -0.00 0.01 -0.05 -0.02 -0.01 0.03 0.01 31 6 0.02 -0.01 -0.05 0.01 0.03 -0.05 0.00 -0.01 0.00 32 1 0.26 -0.07 0.06 0.20 0.04 0.06 0.02 -0.06 0.08 33 1 0.02 0.03 -0.07 -0.00 -0.00 0.04 -0.03 -0.08 -0.27 34 1 0.09 0.07 0.09 -0.03 -0.02 -0.03 0.10 -0.10 -0.08 35 1 -0.06 -0.10 -0.13 -0.02 -0.01 -0.02 -0.03 0.12 0.06 36 1 -0.09 0.16 0.14 -0.03 0.12 0.15 -0.03 0.13 0.02 37 1 -0.12 -0.08 -0.09 -0.03 0.01 0.02 -0.03 -0.05 -0.17 38 1 0.32 0.10 0.40 0.01 -0.01 -0.06 -0.23 -0.00 0.03 39 1 -0.10 0.03 -0.10 -0.01 -0.03 -0.01 0.04 -0.01 0.03 40 1 0.21 -0.03 0.06 -0.18 -0.25 -0.12 0.17 -0.31 -0.02 41 1 -0.18 0.15 0.03 -0.04 -0.47 -0.14 0.22 -0.46 -0.06 42 1 0.03 0.03 0.02 -0.02 -0.02 -0.01 0.11 0.20 0.14 43 1 0.00 0.23 -0.14 0.10 -0.26 -0.19 -0.05 0.17 0.03 44 1 -0.02 0.01 -0.00 0.00 -0.00 -0.00 -0.04 -0.04 -0.05 45 1 -0.02 -0.09 0.03 -0.06 0.06 0.08 0.01 -0.04 -0.01 46 1 0.01 -0.07 0.02 -0.00 0.07 0.05 0.01 -0.04 -0.01 47 1 -0.05 -0.13 -0.01 -0.12 0.14 0.05 0.02 -0.09 -0.02 48 1 -0.03 -0.11 -0.02 -0.07 0.14 0.02 0.02 -0.08 -0.02 46 47 48 A A A Frequencies -- 657.6219 675.9535 692.4567 Red. masses -- 7.4501 3.7769 4.2111 Frc consts -- 1.8983 1.0168 1.1897 IR Inten -- 0.2863 27.7969 11.0067 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 0.01 -0.05 -0.01 -0.00 -0.01 0.01 -0.01 0.03 2 9 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.01 -0.01 0.01 3 9 -0.01 -0.00 -0.00 -0.01 -0.00 0.00 -0.07 -0.01 -0.02 4 8 -0.00 0.00 -0.00 0.02 0.04 -0.02 -0.03 -0.03 0.07 5 7 0.00 0.00 0.00 0.17 0.14 0.16 -0.01 0.01 -0.00 6 7 0.01 -0.02 0.08 -0.01 0.03 0.00 0.06 -0.17 -0.04 7 7 -0.00 -0.00 -0.00 -0.10 -0.05 -0.05 0.07 0.05 0.05 8 7 0.00 0.00 0.00 0.08 0.16 0.09 0.09 0.07 0.08 9 7 0.01 -0.01 0.06 0.00 0.00 -0.00 0.00 -0.01 -0.00 10 6 -0.01 0.01 -0.00 0.01 -0.05 -0.04 -0.08 0.00 -0.01 11 6 -0.04 -0.01 -0.01 0.02 -0.06 0.05 -0.04 0.07 -0.06 12 6 -0.00 0.00 -0.00 0.05 -0.08 -0.03 -0.07 -0.00 -0.08 13 6 0.01 0.01 0.00 0.01 -0.03 -0.00 0.04 0.01 -0.01 14 6 -0.01 -0.01 -0.01 -0.00 0.00 0.02 -0.01 0.00 -0.02 15 6 -0.04 0.02 0.04 0.00 0.03 0.03 -0.02 0.09 -0.04 16 6 0.01 -0.01 -0.01 -0.02 0.04 0.01 0.06 0.02 -0.01 17 6 0.01 -0.01 0.01 0.01 0.03 0.01 0.06 0.01 0.01 18 6 0.01 -0.02 0.04 0.01 -0.07 -0.02 -0.04 0.25 0.05 19 6 0.01 0.01 -0.00 -0.01 -0.03 -0.00 0.07 0.02 -0.02 20 6 0.01 0.01 0.01 0.02 -0.03 0.00 0.05 -0.00 0.06 21 6 -0.00 -0.00 -0.00 -0.15 -0.10 -0.14 -0.04 -0.06 -0.03 22 6 0.02 -0.01 0.07 -0.01 0.02 -0.00 0.01 -0.06 -0.00 23 6 -0.00 -0.02 -0.00 -0.01 0.03 0.00 -0.03 -0.01 0.00 24 6 0.04 -0.01 0.07 0.00 -0.00 -0.00 -0.01 0.04 0.01 25 6 0.00 -0.00 0.00 -0.05 -0.00 -0.04 -0.07 -0.10 -0.07 26 6 -0.16 -0.09 0.28 -0.00 0.02 0.00 0.01 -0.09 -0.02 27 6 0.36 0.06 0.04 -0.01 0.02 0.00 0.01 -0.08 -0.02 28 6 -0.30 -0.06 -0.01 0.00 -0.02 -0.00 -0.01 0.06 0.01 29 6 0.20 0.09 -0.25 0.00 -0.02 -0.00 -0.01 0.06 0.02 30 6 -0.03 0.01 -0.06 -0.00 0.02 0.01 0.02 -0.10 -0.02 31 6 -0.14 0.03 -0.25 0.00 -0.00 0.00 -0.00 0.02 0.00 32 1 -0.06 -0.01 -0.02 0.02 -0.04 0.06 -0.00 0.02 -0.05 33 1 -0.00 -0.00 -0.00 0.09 -0.23 -0.03 -0.05 -0.02 -0.25 34 1 -0.00 0.00 -0.00 0.04 -0.11 -0.04 0.07 0.04 -0.01 35 1 0.00 0.00 0.00 -0.03 0.09 0.05 0.02 -0.09 -0.04 36 1 0.01 -0.04 -0.04 -0.02 0.10 0.02 0.01 -0.08 -0.03 37 1 0.01 -0.00 -0.00 -0.02 -0.05 -0.13 -0.00 0.05 0.13 38 1 -0.01 -0.00 -0.01 -0.06 0.03 0.06 0.01 -0.03 0.01 39 1 0.01 -0.01 0.00 0.02 0.03 0.02 0.05 0.01 -0.00 40 1 0.02 0.04 0.02 -0.01 -0.10 -0.03 0.16 0.01 0.06 41 1 0.02 0.03 0.01 0.04 -0.06 -0.01 0.11 0.01 0.05 42 1 -0.01 -0.01 -0.01 -0.48 -0.38 -0.41 -0.13 -0.17 -0.13 43 1 -0.06 0.01 0.13 -0.03 0.14 0.02 0.09 -0.39 -0.06 44 1 0.00 -0.00 -0.00 -0.13 -0.11 -0.13 -0.23 -0.27 -0.21 45 1 -0.09 -0.08 0.29 0.00 -0.02 -0.01 -0.01 0.04 0.01 46 1 0.33 0.04 0.08 0.00 -0.02 -0.00 -0.01 0.02 0.00 47 1 -0.26 -0.04 -0.06 0.02 -0.08 -0.02 -0.06 0.28 0.06 48 1 0.16 0.07 -0.26 0.01 -0.07 -0.01 -0.05 0.27 0.06 49 50 51 A A A Frequencies -- 698.7103 718.6818 723.5073 Red. masses -- 4.2835 5.5014 4.6060 Frc consts -- 1.2321 1.6742 1.4205 IR Inten -- 25.6678 12.3495 9.6093 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 0.01 0.00 -0.09 -0.01 -0.01 -0.00 2 9 0.00 0.00 -0.00 0.01 -0.00 -0.04 0.00 0.03 -0.00 3 9 0.03 0.01 0.01 0.11 0.02 0.02 0.02 0.01 0.01 4 8 0.01 -0.00 -0.02 0.02 0.02 -0.08 0.02 0.05 -0.05 5 7 -0.11 -0.08 -0.10 -0.03 -0.04 -0.04 0.00 -0.05 -0.01 6 7 -0.02 0.10 0.02 -0.07 -0.15 0.06 0.02 -0.05 -0.03 7 7 0.17 0.15 0.12 0.02 0.04 0.02 -0.02 0.04 0.02 8 7 0.14 0.10 0.12 0.01 0.02 0.02 -0.04 0.04 -0.01 9 7 -0.00 0.00 0.00 -0.02 -0.01 0.01 0.01 -0.00 -0.00 10 6 0.04 0.03 0.03 0.14 -0.03 0.03 0.05 -0.05 -0.02 11 6 0.01 -0.01 0.01 0.11 -0.05 0.03 0.03 -0.14 0.09 12 6 -0.02 0.07 0.02 0.09 0.05 0.15 0.09 -0.12 0.00 13 6 -0.02 0.04 0.01 0.01 -0.17 -0.01 -0.07 0.30 0.07 14 6 0.00 -0.00 0.00 0.01 -0.03 -0.03 0.00 -0.02 0.02 15 6 0.02 -0.09 -0.00 -0.09 0.17 0.18 0.01 0.13 0.04 16 6 -0.02 -0.04 -0.00 -0.09 0.12 0.03 0.02 -0.24 -0.04 17 6 -0.03 -0.02 -0.01 -0.14 0.02 0.03 -0.01 -0.09 -0.01 18 6 0.03 -0.13 -0.02 -0.07 0.10 -0.00 -0.00 0.05 -0.00 19 6 -0.03 0.01 0.01 -0.06 -0.06 -0.00 -0.04 0.06 0.02 20 6 -0.03 0.02 -0.03 -0.08 -0.07 -0.10 -0.04 0.12 0.00 21 6 -0.02 -0.06 -0.02 0.00 0.00 -0.01 -0.00 0.04 -0.02 22 6 -0.01 0.03 0.00 0.01 -0.05 -0.02 0.00 -0.04 -0.02 23 6 0.02 -0.02 -0.01 0.03 0.07 0.01 0.03 -0.11 -0.03 24 6 0.01 -0.03 -0.01 -0.02 0.07 0.02 -0.01 0.05 0.01 25 6 -0.13 -0.17 -0.12 -0.03 -0.01 -0.02 -0.04 0.03 -0.01 26 6 -0.01 0.05 0.01 0.04 -0.05 -0.03 0.00 -0.04 -0.00 27 6 -0.01 0.05 0.01 0.04 -0.06 0.00 -0.00 -0.04 -0.01 28 6 0.01 -0.04 -0.01 0.02 0.06 -0.00 -0.01 0.03 0.01 29 6 0.01 -0.03 -0.01 0.01 0.05 0.01 -0.02 0.03 0.01 30 6 -0.01 0.06 0.01 0.02 -0.08 -0.02 0.01 -0.06 -0.01 31 6 0.00 -0.01 -0.00 -0.02 0.01 0.02 0.00 0.02 0.00 32 1 -0.00 0.00 0.00 0.01 -0.04 -0.05 0.06 -0.09 0.14 33 1 -0.07 0.19 0.10 0.04 0.16 0.38 0.07 -0.10 0.12 34 1 -0.06 0.06 0.01 -0.08 0.04 0.09 -0.00 -0.18 -0.06 35 1 0.00 0.01 0.01 -0.10 -0.06 -0.14 -0.04 0.18 0.09 36 1 0.01 -0.01 -0.00 -0.11 0.17 0.17 -0.03 0.17 0.02 37 1 0.01 -0.00 -0.00 -0.10 -0.12 -0.17 -0.01 -0.12 -0.28 38 1 -0.03 -0.02 -0.07 -0.00 0.03 0.02 -0.08 0.04 0.05 39 1 -0.02 -0.06 -0.02 -0.16 0.18 0.06 0.06 -0.40 -0.06 40 1 -0.07 0.06 -0.01 -0.12 -0.24 -0.14 -0.13 0.37 0.05 41 1 -0.06 0.01 -0.02 -0.16 0.01 -0.07 -0.01 -0.09 -0.03 42 1 -0.05 -0.14 -0.07 0.02 0.02 0.00 -0.03 0.08 -0.01 43 1 -0.04 0.18 0.02 -0.04 0.05 0.02 -0.03 0.15 0.00 44 1 -0.42 -0.47 -0.37 -0.08 -0.05 -0.05 -0.03 0.01 -0.04 45 1 -0.00 -0.01 -0.00 0.07 -0.04 -0.02 -0.00 -0.06 -0.01 46 1 0.00 -0.00 -0.00 0.04 -0.06 -0.00 -0.00 -0.06 -0.01 47 1 0.03 -0.15 -0.03 0.01 0.18 0.00 -0.02 0.10 0.03 48 1 0.03 -0.15 -0.03 -0.02 0.18 0.04 -0.03 0.11 0.03 52 53 54 A A A Frequencies -- 741.5451 756.8320 777.5946 Red. masses -- 2.1434 7.1269 4.1219 Frc consts -- 0.6944 2.4052 1.4684 IR Inten -- 20.9246 2.8490 29.2764 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.01 0.01 0.00 0.02 -0.03 -0.01 0.00 2 9 0.00 -0.00 0.01 -0.04 0.04 -0.21 -0.00 0.00 -0.02 3 9 -0.01 -0.00 -0.00 0.17 0.03 0.00 0.01 0.00 0.00 4 8 0.00 -0.00 0.00 -0.00 -0.02 0.06 0.03 0.06 -0.05 5 7 -0.00 0.01 0.00 0.02 0.01 0.02 -0.02 0.11 0.02 6 7 -0.00 0.08 -0.00 0.02 0.03 -0.01 0.04 -0.03 -0.01 7 7 0.01 -0.01 -0.00 -0.01 -0.00 -0.00 0.03 -0.08 -0.01 8 7 0.01 -0.01 0.00 -0.01 0.01 -0.00 0.06 -0.08 0.01 9 7 0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.05 0.02 -0.02 10 6 -0.01 0.02 -0.00 -0.04 0.00 -0.02 -0.02 0.04 -0.01 11 6 -0.03 0.00 -0.00 -0.07 0.05 -0.04 -0.03 -0.15 0.12 12 6 -0.02 0.03 -0.01 -0.02 -0.07 -0.08 -0.18 0.23 -0.08 13 6 0.00 -0.02 -0.01 0.03 -0.01 0.17 0.00 0.00 0.02 14 6 -0.00 0.00 0.00 -0.01 0.02 0.01 -0.00 -0.09 -0.04 15 6 0.02 -0.05 -0.03 0.00 -0.04 -0.07 0.01 0.08 0.03 16 6 -0.00 0.02 0.00 0.08 0.02 -0.04 -0.00 -0.00 -0.00 17 6 0.02 0.01 -0.01 -0.31 -0.15 0.38 -0.02 -0.01 0.04 18 6 0.03 -0.08 -0.01 0.02 -0.02 0.01 0.04 0.10 -0.01 19 6 -0.00 -0.01 0.00 0.19 0.07 -0.13 0.00 0.00 -0.01 20 6 0.02 -0.01 0.01 -0.15 -0.03 -0.00 -0.00 0.00 0.01 21 6 0.00 -0.01 0.01 -0.01 0.00 -0.01 -0.01 -0.05 0.06 22 6 0.02 -0.08 -0.01 0.00 -0.00 0.02 0.04 -0.06 -0.04 23 6 -0.01 0.01 0.00 0.03 0.01 -0.02 0.00 0.00 -0.01 24 6 -0.02 0.14 0.03 -0.00 0.02 0.00 0.06 -0.05 -0.04 25 6 0.01 -0.01 0.00 -0.00 0.01 -0.00 0.08 -0.06 0.02 26 6 0.01 -0.05 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.08 27 6 0.01 -0.07 -0.02 -0.00 -0.01 -0.01 -0.07 0.01 -0.05 28 6 -0.02 0.08 0.02 -0.01 0.01 0.00 0.00 -0.05 0.05 29 6 -0.02 0.08 0.02 -0.00 0.01 0.00 -0.04 -0.04 -0.04 30 6 0.03 -0.15 -0.03 0.00 -0.02 -0.00 -0.04 0.06 0.03 31 6 -0.01 0.05 0.01 -0.00 0.01 -0.00 0.04 -0.01 -0.02 32 1 -0.02 0.02 0.01 -0.04 0.05 -0.02 0.02 -0.11 0.18 33 1 -0.02 0.02 -0.03 -0.00 -0.12 -0.16 -0.18 0.24 -0.01 34 1 -0.01 0.03 -0.01 0.04 -0.08 -0.06 -0.19 0.25 -0.09 35 1 0.03 0.02 0.04 0.05 -0.01 0.05 -0.01 0.19 0.11 36 1 0.03 -0.05 -0.05 0.05 -0.11 -0.08 0.03 0.03 -0.15 37 1 0.03 0.03 0.03 0.05 0.09 0.15 0.05 -0.16 -0.35 38 1 0.00 -0.00 -0.02 0.06 -0.00 0.05 -0.05 0.03 -0.06 39 1 0.01 0.04 -0.01 -0.30 -0.13 0.41 -0.01 -0.02 0.05 40 1 0.01 -0.03 0.00 0.26 0.07 -0.08 -0.00 0.01 -0.02 41 1 0.01 0.02 0.01 0.08 0.04 -0.06 0.03 0.01 -0.00 42 1 0.01 -0.02 0.00 -0.03 0.01 -0.01 0.02 -0.15 0.03 43 1 -0.16 0.81 0.11 -0.01 0.06 0.02 -0.06 0.34 0.03 44 1 0.01 -0.00 0.01 0.01 0.01 0.00 0.07 -0.03 0.06 45 1 0.04 -0.29 -0.06 -0.00 -0.05 -0.01 -0.11 0.13 0.11 46 1 0.04 -0.24 -0.05 0.01 -0.03 -0.01 -0.15 0.15 0.06 47 1 -0.02 0.11 0.03 -0.01 -0.00 0.01 0.02 0.00 0.03 48 1 -0.03 0.16 0.03 0.00 0.01 -0.00 -0.01 0.02 -0.03 55 56 57 A A A Frequencies -- 782.9589 784.7507 785.6733 Red. masses -- 3.5586 2.9293 2.9283 Frc consts -- 1.2853 1.0629 1.0650 IR Inten -- 8.8569 29.8683 18.2324 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.01 -0.05 0.03 0.01 0.01 -0.02 0.01 -0.05 2 9 -0.01 0.01 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 3 9 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 4 8 -0.01 -0.01 0.04 -0.00 -0.00 0.00 -0.03 -0.04 0.06 5 7 0.00 0.08 0.02 0.00 0.00 0.00 0.01 -0.01 0.01 6 7 -0.07 0.01 0.04 0.00 -0.01 -0.07 -0.06 -0.02 0.11 7 7 0.01 -0.05 -0.01 -0.00 -0.00 -0.00 -0.01 0.01 0.00 8 7 0.03 -0.05 0.01 -0.00 -0.00 -0.00 -0.01 0.01 -0.00 9 7 -0.06 -0.02 0.03 -0.09 -0.02 0.04 0.05 0.02 -0.02 10 6 -0.03 0.00 0.00 -0.00 -0.00 0.00 -0.02 -0.01 0.01 11 6 0.19 0.01 0.01 0.02 0.00 -0.00 0.11 0.10 -0.07 12 6 -0.15 0.10 -0.13 -0.00 -0.00 -0.01 0.00 -0.06 -0.03 13 6 -0.02 0.08 0.02 -0.00 0.01 0.00 -0.01 0.04 0.00 14 6 0.05 -0.01 -0.01 0.00 0.01 0.01 0.03 0.05 0.01 15 6 0.02 -0.06 0.13 0.01 0.01 -0.05 -0.02 -0.08 0.13 16 6 0.02 -0.04 -0.01 0.00 -0.00 -0.00 0.02 -0.02 -0.01 17 6 -0.00 0.00 0.01 0.00 0.00 -0.00 0.00 0.00 -0.01 18 6 -0.06 -0.09 -0.03 -0.10 0.09 0.05 0.01 0.09 -0.04 19 6 0.02 0.01 -0.00 0.00 0.00 0.00 0.02 0.01 -0.00 20 6 -0.01 0.04 0.02 -0.00 0.00 0.00 -0.00 0.02 0.01 21 6 -0.01 -0.03 0.04 -0.00 0.00 0.00 0.00 0.01 -0.01 22 6 -0.04 0.07 -0.01 -0.00 -0.15 0.03 0.04 -0.09 -0.08 23 6 0.00 -0.03 -0.01 0.00 -0.00 -0.00 0.00 -0.02 0.00 24 6 -0.07 0.04 0.04 -0.07 -0.12 0.02 0.07 -0.05 -0.04 25 6 0.05 -0.03 0.01 0.00 0.00 0.00 -0.01 0.01 -0.00 26 6 0.01 0.01 -0.09 -0.01 0.05 -0.14 0.01 0.00 0.10 27 6 0.07 -0.01 0.06 0.10 0.02 0.09 -0.07 0.01 -0.04 28 6 0.00 0.05 -0.06 0.00 -0.03 -0.12 0.02 -0.04 0.06 29 6 0.04 0.03 0.05 0.09 -0.05 0.06 -0.05 -0.03 -0.05 30 6 0.04 -0.05 -0.03 0.03 0.10 -0.00 -0.04 0.05 0.02 31 6 -0.04 0.00 0.03 -0.06 -0.05 0.02 0.05 -0.01 -0.02 32 1 0.15 -0.11 -0.10 0.04 0.01 0.02 0.02 -0.01 -0.21 33 1 -0.13 0.07 -0.20 -0.00 -0.00 -0.01 0.02 -0.09 -0.13 34 1 -0.07 0.12 -0.09 0.00 -0.00 -0.01 0.07 -0.06 -0.01 35 1 -0.10 -0.22 -0.26 0.00 0.00 0.01 -0.05 -0.26 -0.23 36 1 -0.13 0.18 0.31 0.00 0.01 0.01 -0.09 0.06 0.26 37 1 -0.15 -0.09 -0.04 0.00 0.01 0.01 -0.11 0.05 0.21 38 1 0.03 -0.00 0.03 0.00 -0.00 0.00 0.06 -0.02 0.04 39 1 0.04 -0.20 -0.02 0.00 -0.01 -0.00 0.03 -0.09 -0.02 40 1 0.02 0.08 0.02 0.00 0.00 0.00 0.03 0.04 0.02 41 1 0.05 -0.18 -0.03 0.00 -0.01 -0.00 0.01 -0.09 -0.01 42 1 -0.01 -0.10 0.00 -0.00 -0.00 -0.00 -0.02 0.02 -0.01 43 1 0.07 -0.35 -0.08 -0.15 0.75 0.13 -0.14 0.59 0.04 44 1 0.06 -0.01 0.04 0.00 0.00 0.00 -0.00 0.01 -0.00 45 1 0.13 -0.11 -0.11 0.08 0.29 -0.08 -0.09 0.11 0.12 46 1 0.15 -0.14 -0.05 0.15 0.30 0.01 -0.16 0.13 0.09 47 1 -0.01 -0.01 -0.04 -0.06 0.02 -0.04 0.06 0.01 0.02 48 1 0.00 -0.04 0.04 -0.00 0.03 0.08 -0.02 0.04 -0.04 58 59 60 A A A Frequencies -- 839.8738 847.6223 855.7505 Red. masses -- 1.4028 1.4214 1.3677 Frc consts -- 0.5830 0.6017 0.5901 IR Inten -- 0.7566 73.3531 12.1341 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 2 9 -0.00 0.01 0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 3 9 -0.00 -0.01 -0.00 0.00 -0.02 -0.00 0.00 -0.00 -0.00 4 8 -0.00 -0.00 0.01 -0.00 -0.00 0.01 -0.00 -0.00 0.00 5 7 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 6 7 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 0.01 0.00 7 7 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 8 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 9 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 10 6 -0.01 0.02 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 11 6 0.02 -0.01 0.01 0.01 -0.01 0.01 0.00 0.00 -0.00 12 6 -0.00 -0.01 -0.02 -0.00 -0.01 -0.02 -0.00 0.00 -0.00 13 6 -0.01 0.07 0.01 -0.01 0.05 0.01 -0.00 0.00 0.00 14 6 0.01 -0.00 0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 15 6 0.01 -0.00 0.02 0.01 -0.00 0.01 0.00 -0.00 -0.00 16 6 0.01 -0.05 -0.01 -0.01 0.03 0.01 -0.00 -0.00 -0.00 17 6 0.02 -0.07 -0.01 0.01 -0.03 -0.01 0.00 -0.00 -0.00 18 6 -0.00 0.00 -0.01 0.00 0.00 -0.00 0.01 -0.04 -0.01 19 6 -0.02 0.10 0.02 0.03 -0.12 -0.03 -0.00 -0.00 0.00 20 6 0.02 -0.09 -0.01 0.02 -0.07 -0.01 0.00 -0.00 -0.00 21 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 22 6 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.01 0.00 23 6 -0.01 0.03 0.00 -0.02 0.09 0.02 -0.00 0.00 0.00 24 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.07 0.01 25 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 26 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.11 -0.02 27 6 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.01 0.02 0.00 28 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.09 -0.02 29 6 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.01 0.04 0.01 30 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.04 0.01 31 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.02 -0.00 32 1 0.02 -0.03 -0.00 0.01 -0.02 -0.00 0.00 -0.00 -0.00 33 1 -0.00 -0.02 -0.02 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 34 1 -0.00 -0.03 -0.03 -0.01 -0.02 -0.02 -0.00 -0.00 -0.00 35 1 -0.02 -0.01 -0.03 -0.01 -0.01 -0.02 0.00 -0.00 -0.00 36 1 -0.02 0.03 0.04 -0.01 0.02 0.03 -0.00 0.00 0.00 37 1 -0.02 -0.02 -0.03 -0.01 -0.02 -0.02 -0.00 0.00 0.00 38 1 -0.03 -0.01 -0.04 -0.01 -0.01 -0.02 -0.00 -0.00 0.00 39 1 -0.09 0.42 0.07 -0.03 0.17 0.03 -0.00 0.00 0.00 40 1 0.11 -0.56 -0.11 -0.14 0.77 0.16 -0.00 0.00 0.00 41 1 -0.11 0.63 0.13 -0.09 0.51 0.10 -0.00 0.01 0.00 42 1 -0.01 -0.01 -0.01 0.00 0.01 0.00 -0.00 -0.00 -0.00 43 1 0.01 0.00 -0.01 0.01 0.00 -0.01 -0.02 0.03 0.01 44 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 45 1 0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.11 0.64 0.14 46 1 0.01 -0.00 0.00 0.00 -0.00 0.00 0.04 -0.24 -0.05 47 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.11 0.61 0.13 48 1 -0.00 -0.00 0.01 -0.00 -0.00 0.00 0.05 -0.24 -0.05 61 62 63 A A A Frequencies -- 876.7322 877.5770 880.9636 Red. masses -- 1.4229 1.6282 4.6192 Frc consts -- 0.6444 0.7388 2.1122 IR Inten -- 16.9261 35.6633 41.5752 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.00 -0.00 0.02 0.00 0.00 -0.15 -0.03 -0.02 2 9 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 3 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 4 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 5 7 0.02 0.02 0.02 0.00 0.00 0.00 -0.00 -0.01 -0.01 6 7 0.00 -0.00 0.01 -0.01 0.02 -0.01 0.04 -0.00 0.09 7 7 0.00 0.01 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 8 7 0.03 0.02 0.02 0.00 0.00 0.00 -0.01 0.00 -0.00 9 7 -0.00 -0.00 0.00 0.00 0.01 0.00 -0.02 -0.00 0.01 10 6 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.01 -0.00 11 6 0.00 -0.00 0.00 0.01 -0.00 0.00 -0.06 0.01 -0.00 12 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.02 13 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.00 14 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.03 -0.02 -0.02 15 6 0.00 -0.00 0.01 -0.00 -0.01 -0.01 0.02 -0.01 0.07 16 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 0.00 17 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 18 6 0.01 0.01 -0.00 0.00 -0.08 -0.00 0.14 0.01 -0.08 19 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.01 0.00 -0.00 20 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 0.01 21 6 -0.10 -0.11 -0.09 -0.01 -0.01 -0.01 0.02 0.02 0.01 22 6 0.02 0.00 -0.01 -0.05 0.01 0.01 0.34 0.10 -0.10 23 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 24 6 0.00 -0.01 -0.00 -0.02 0.11 0.03 0.02 0.06 -0.01 25 6 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 26 6 -0.00 0.00 -0.00 0.01 -0.04 0.00 -0.04 -0.01 -0.09 27 6 0.00 0.01 0.01 0.01 -0.09 -0.03 0.05 -0.05 0.11 28 6 -0.01 0.00 -0.01 0.01 -0.01 0.01 -0.11 -0.01 -0.09 29 6 -0.00 0.01 0.01 0.02 -0.10 -0.04 0.01 -0.07 0.14 30 6 0.00 -0.01 -0.00 -0.02 0.07 0.02 0.02 0.04 -0.01 31 6 -0.00 0.00 0.00 0.01 -0.03 -0.01 -0.01 -0.02 0.01 32 1 -0.00 -0.00 0.00 0.01 -0.01 -0.00 -0.10 0.04 -0.01 33 1 0.01 -0.02 0.00 -0.00 -0.00 -0.00 0.01 -0.01 -0.01 34 1 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.01 0.02 35 1 -0.00 0.00 -0.00 -0.00 -0.01 -0.01 0.03 0.04 0.06 36 1 -0.00 0.00 0.00 -0.01 0.01 0.02 0.04 -0.10 -0.13 37 1 -0.00 -0.01 -0.01 -0.01 -0.00 -0.00 0.04 0.02 0.01 38 1 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.02 0.00 -0.02 39 1 0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.02 0.01 40 1 0.01 -0.02 -0.00 -0.00 -0.00 -0.00 0.01 -0.01 0.00 41 1 0.00 0.00 0.00 -0.00 0.01 0.00 0.03 -0.07 -0.01 42 1 0.53 0.61 0.53 0.06 0.07 0.06 -0.07 -0.08 -0.08 43 1 0.03 0.01 -0.02 -0.06 -0.09 0.02 0.58 0.11 -0.28 44 1 0.07 0.08 0.07 0.01 0.01 0.01 -0.02 -0.01 -0.01 45 1 0.00 -0.01 -0.01 -0.02 0.11 0.03 0.03 0.10 -0.07 46 1 0.01 -0.05 -0.00 -0.11 0.56 0.11 0.03 0.18 0.14 47 1 -0.01 -0.01 -0.00 -0.00 0.13 0.03 -0.20 0.06 0.02 48 1 0.00 -0.06 -0.00 -0.11 0.72 0.14 -0.17 0.19 0.20 64 65 66 A A A Frequencies -- 915.7414 929.1709 933.3328 Red. masses -- 1.3983 5.0885 2.4935 Frc consts -- 0.6909 2.5884 1.2797 IR Inten -- 5.2771 5.5395 14.0322 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 -0.06 -0.01 -0.01 -0.01 -0.00 -0.00 2 9 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 3 9 0.00 -0.00 0.00 0.01 0.00 0.00 -0.01 -0.00 -0.00 4 8 0.00 0.00 -0.01 -0.03 -0.01 0.05 0.08 0.04 -0.13 5 7 0.00 0.00 0.00 0.00 0.01 0.00 -0.00 -0.01 0.00 6 7 0.00 0.00 0.00 -0.13 0.01 -0.22 -0.02 0.00 -0.03 7 7 0.02 0.02 0.01 -0.01 -0.01 0.02 0.03 0.02 -0.06 8 7 0.01 0.02 0.02 0.01 -0.00 -0.00 -0.02 0.00 0.01 9 7 -0.00 -0.00 0.00 0.02 0.00 -0.01 0.00 0.00 -0.00 10 6 -0.00 -0.00 -0.00 0.06 -0.00 0.01 -0.13 -0.04 -0.02 11 6 0.00 -0.00 -0.00 0.03 -0.01 -0.01 0.03 -0.02 -0.01 12 6 -0.01 -0.00 0.01 0.03 0.02 -0.08 -0.11 -0.05 0.20 13 6 -0.00 0.00 -0.00 0.02 0.01 0.00 -0.04 0.01 -0.00 14 6 0.00 0.00 0.00 0.03 0.03 0.01 0.03 0.02 0.04 15 6 0.00 -0.00 0.00 -0.02 0.01 -0.06 0.00 -0.02 -0.01 16 6 -0.00 -0.00 0.00 -0.01 -0.00 -0.01 0.01 -0.01 0.02 17 6 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.02 18 6 0.00 0.00 -0.00 -0.16 -0.05 0.09 -0.03 -0.01 0.01 19 6 0.00 0.00 -0.00 -0.02 -0.00 0.01 0.04 0.01 -0.01 20 6 0.00 -0.00 0.00 -0.01 -0.00 -0.01 0.02 -0.01 0.03 21 6 0.02 0.02 0.01 -0.02 -0.00 0.02 0.03 0.00 -0.03 22 6 -0.00 -0.00 -0.00 0.32 0.03 0.25 0.05 0.00 0.04 23 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 24 6 0.00 0.00 -0.00 -0.07 -0.01 0.03 -0.01 -0.00 0.01 25 6 -0.10 -0.11 -0.09 0.00 -0.01 -0.01 -0.00 0.01 0.02 26 6 -0.00 0.00 -0.00 0.04 -0.01 0.07 0.01 -0.00 0.01 27 6 0.00 -0.00 0.00 -0.03 0.01 -0.06 -0.00 0.00 -0.01 28 6 -0.00 0.00 -0.00 0.10 -0.01 0.08 0.02 -0.00 0.01 29 6 0.00 -0.00 0.00 0.00 0.03 -0.13 0.00 0.00 -0.02 30 6 0.00 0.00 -0.00 -0.03 -0.00 0.01 -0.00 -0.00 0.00 31 6 -0.00 -0.00 0.00 0.01 0.00 -0.01 0.00 0.00 -0.00 32 1 0.00 -0.00 0.00 -0.00 -0.07 -0.08 0.05 -0.12 -0.04 33 1 -0.00 0.00 -0.03 0.01 0.01 0.17 -0.07 0.01 -0.46 34 1 0.03 0.01 0.03 -0.15 -0.09 -0.20 0.39 0.26 0.52 35 1 -0.00 0.00 0.00 -0.03 -0.11 -0.11 -0.05 -0.01 -0.05 36 1 -0.00 0.00 0.00 -0.05 0.08 0.17 -0.05 0.14 0.17 37 1 -0.00 -0.00 -0.00 -0.07 0.00 0.06 -0.06 -0.04 -0.04 38 1 0.00 0.00 -0.01 -0.06 -0.02 0.07 0.11 0.05 -0.12 39 1 -0.00 -0.00 0.00 -0.02 -0.01 -0.03 0.04 -0.02 0.06 40 1 0.00 0.00 -0.00 -0.04 -0.01 -0.01 0.08 0.02 0.02 41 1 0.00 0.00 0.00 -0.04 0.02 -0.00 0.07 0.05 0.02 42 1 -0.08 -0.09 -0.08 -0.03 0.02 0.02 0.07 -0.04 -0.04 43 1 -0.00 0.00 -0.00 0.61 0.11 0.04 0.10 0.03 0.01 44 1 0.54 0.61 0.53 0.05 0.02 0.01 -0.11 -0.05 -0.01 45 1 -0.00 -0.00 -0.00 0.08 0.00 0.08 0.02 0.00 0.01 46 1 0.00 -0.00 0.00 -0.03 0.01 -0.06 -0.01 0.00 -0.01 47 1 -0.00 -0.00 -0.00 0.15 0.06 0.02 0.03 0.01 0.00 48 1 -0.00 -0.00 0.00 0.09 0.06 -0.12 0.02 0.01 -0.02 67 68 69 A A A Frequencies -- 976.0085 980.5452 986.4526 Red. masses -- 2.2933 2.7249 1.3209 Frc consts -- 1.2871 1.5436 0.7573 IR Inten -- 5.6333 19.4158 0.0241 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 2 9 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 3 9 -0.00 0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 4 8 -0.01 -0.01 0.03 0.01 -0.01 -0.01 -0.00 -0.00 0.00 5 7 0.03 -0.03 -0.04 -0.04 -0.02 0.06 -0.00 -0.00 0.00 6 7 -0.01 0.00 -0.02 -0.00 0.00 -0.00 0.00 -0.00 0.00 7 7 0.06 -0.04 -0.01 -0.09 0.08 0.02 -0.00 0.00 0.00 8 7 -0.13 0.08 0.04 0.19 -0.11 -0.07 0.00 -0.00 -0.00 9 7 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 10 6 -0.07 0.13 -0.00 -0.04 0.05 0.00 -0.00 0.00 -0.00 11 6 0.03 0.03 0.06 0.01 0.00 0.02 0.00 0.00 0.00 12 6 0.03 -0.02 -0.02 0.00 -0.03 0.03 0.00 -0.00 0.00 13 6 -0.02 -0.02 -0.01 -0.01 0.01 -0.00 -0.00 -0.00 0.00 14 6 0.01 -0.08 -0.04 0.01 -0.02 -0.01 -0.00 -0.00 -0.00 15 6 0.03 -0.01 0.04 0.01 -0.00 0.01 0.00 0.00 0.00 16 6 -0.00 0.02 0.01 -0.01 0.02 0.00 0.00 -0.00 0.00 17 6 0.02 -0.09 -0.02 0.02 -0.10 -0.02 -0.00 0.00 0.00 18 6 -0.02 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.01 0.00 19 6 0.02 -0.01 -0.02 0.01 -0.01 -0.03 0.00 0.00 0.00 20 6 -0.00 0.07 0.03 -0.01 0.06 0.04 0.00 -0.00 -0.00 21 6 0.02 0.05 -0.07 -0.01 -0.07 0.09 0.00 -0.00 0.00 22 6 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 23 6 -0.00 0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 24 6 -0.01 -0.00 0.01 -0.00 -0.00 0.00 0.00 -0.02 -0.00 25 6 0.01 -0.07 0.07 -0.03 0.12 -0.12 -0.00 0.00 -0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.11 0.02 27 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 28 6 0.01 -0.00 0.01 0.00 -0.00 0.00 0.02 -0.12 -0.03 29 6 0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 30 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.02 0.00 31 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 32 1 0.04 0.13 0.12 0.02 0.01 0.03 0.00 0.01 0.00 33 1 0.05 -0.08 -0.01 0.01 -0.04 -0.04 0.00 -0.00 0.00 34 1 -0.01 -0.09 -0.06 0.07 -0.08 0.03 0.00 -0.00 -0.00 35 1 -0.03 0.07 0.00 -0.02 0.02 -0.01 -0.00 0.00 0.00 36 1 0.01 0.05 -0.07 -0.01 0.04 0.01 0.00 0.00 -0.00 37 1 0.02 -0.14 -0.26 -0.00 -0.05 -0.09 0.00 -0.00 -0.01 38 1 0.11 -0.01 -0.20 -0.00 -0.02 -0.08 0.00 0.00 -0.00 39 1 -0.14 0.63 0.11 -0.18 0.67 0.09 0.01 -0.01 0.00 40 1 0.01 0.07 0.01 -0.03 0.08 -0.03 0.00 -0.00 0.00 41 1 0.12 -0.43 -0.07 0.11 -0.42 -0.06 -0.00 0.01 0.00 42 1 0.14 -0.04 -0.08 -0.22 0.09 0.09 -0.00 0.00 0.00 43 1 0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.03 -0.01 44 1 0.09 -0.12 0.02 -0.15 0.19 -0.04 -0.00 0.00 -0.00 45 1 0.01 -0.00 0.00 0.00 -0.00 0.00 0.11 -0.63 -0.14 46 1 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.01 -0.06 -0.01 47 1 0.02 0.01 0.00 0.00 0.00 0.00 -0.13 0.71 0.15 48 1 0.01 0.01 -0.01 0.00 0.00 -0.00 -0.02 0.07 0.01 70 71 72 A A A Frequencies -- 989.9300 996.6097 1006.9664 Red. masses -- 2.2436 2.4345 1.3264 Frc consts -- 1.2954 1.4247 0.7924 IR Inten -- 27.7954 46.4431 0.2563 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.01 -0.00 0.00 -0.01 -0.00 0.00 -0.00 2 9 0.02 -0.01 0.05 0.03 -0.01 0.07 -0.00 0.00 -0.00 3 9 0.05 0.01 0.02 0.08 0.01 0.03 -0.00 -0.00 -0.00 4 8 0.00 0.01 -0.03 -0.02 -0.02 0.02 -0.00 -0.00 -0.00 5 7 0.01 0.04 -0.01 -0.00 -0.01 0.01 0.00 0.00 0.00 6 7 0.01 -0.00 0.01 -0.01 0.00 -0.01 -0.00 0.00 -0.00 7 7 0.03 -0.03 -0.01 -0.00 0.01 -0.01 0.00 0.00 -0.00 8 7 -0.04 0.02 0.02 0.01 -0.01 -0.01 -0.00 0.00 0.00 9 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 10 6 0.07 -0.12 0.02 0.01 0.05 -0.00 0.00 0.00 0.00 11 6 -0.04 -0.07 -0.07 0.03 0.07 0.04 0.00 0.00 0.00 12 6 -0.04 0.03 -0.02 -0.03 -0.04 0.02 -0.00 -0.00 -0.00 13 6 0.05 0.06 -0.01 0.05 0.01 -0.04 0.00 0.00 0.00 14 6 -0.00 0.11 0.05 -0.02 -0.07 -0.05 -0.00 -0.00 -0.00 15 6 -0.04 0.02 -0.05 0.03 -0.01 0.04 0.00 -0.00 0.00 16 6 -0.02 0.01 -0.03 -0.02 -0.00 -0.05 0.00 0.00 -0.00 17 6 0.00 -0.07 -0.03 -0.03 0.05 -0.01 0.00 -0.00 -0.00 18 6 0.03 0.01 0.00 -0.03 -0.00 -0.00 0.00 -0.01 -0.00 19 6 -0.05 -0.00 -0.09 -0.05 0.03 -0.17 -0.00 -0.00 0.00 20 6 -0.02 0.02 0.10 -0.01 -0.07 0.18 -0.00 0.00 -0.00 21 6 -0.01 0.01 -0.01 0.01 -0.01 -0.00 0.00 0.00 -0.00 22 6 0.00 0.00 -0.01 -0.00 -0.00 0.01 -0.00 0.00 0.00 23 6 -0.03 0.00 -0.02 -0.05 -0.01 -0.04 0.00 0.00 0.00 24 6 0.02 0.00 -0.01 -0.01 -0.00 0.01 -0.00 0.02 0.01 25 6 0.02 -0.04 0.03 -0.01 0.01 -0.01 -0.00 0.00 0.00 26 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.01 27 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.02 -0.12 -0.03 28 6 -0.02 -0.00 -0.01 0.02 0.00 0.01 0.00 -0.01 -0.00 29 6 0.00 -0.00 0.02 -0.00 0.00 -0.02 -0.02 0.10 0.02 30 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.00 31 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.00 32 1 -0.05 -0.27 -0.19 0.01 0.28 0.14 -0.00 0.00 0.00 33 1 -0.05 0.08 -0.01 -0.02 -0.03 -0.16 -0.00 -0.00 -0.00 34 1 -0.03 0.11 0.02 0.12 -0.04 0.07 0.00 -0.00 0.00 35 1 0.02 -0.13 -0.05 0.01 0.10 0.07 0.00 -0.00 -0.00 36 1 -0.03 -0.02 0.17 0.05 -0.05 -0.19 0.00 -0.00 -0.00 37 1 -0.07 0.17 0.35 0.08 -0.08 -0.19 0.00 0.00 0.00 38 1 -0.14 -0.00 0.17 0.10 0.00 -0.03 -0.00 -0.00 0.00 39 1 -0.29 0.47 -0.10 -0.21 -0.35 -0.33 0.00 0.00 0.00 40 1 -0.22 0.06 -0.24 -0.29 -0.00 -0.42 0.00 -0.00 0.00 41 1 0.01 -0.26 0.06 -0.08 0.13 0.24 -0.00 -0.00 -0.00 42 1 0.07 -0.03 -0.00 0.01 0.02 0.01 0.00 0.00 0.00 43 1 -0.02 -0.02 0.01 0.02 0.01 -0.01 0.00 -0.01 -0.00 44 1 0.04 -0.05 0.02 -0.04 0.02 -0.00 -0.00 -0.00 0.00 45 1 -0.00 -0.02 -0.01 0.00 0.00 0.00 0.01 -0.06 -0.01 46 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.13 0.72 0.15 47 1 -0.03 0.02 -0.00 0.02 -0.00 0.01 -0.01 0.05 0.01 48 1 -0.00 -0.01 0.02 0.00 0.00 -0.02 0.12 -0.61 -0.13 73 74 75 A A A Frequencies -- 1017.5072 1038.4119 1044.6979 Red. masses -- 2.4683 2.9929 2.3696 Frc consts -- 1.5057 1.9014 1.5237 IR Inten -- 39.2473 7.7389 72.2903 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.01 2 9 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 3 9 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 -0.02 -0.01 -0.01 -0.00 -0.00 -0.00 0.04 0.03 -0.07 5 7 0.01 0.03 0.03 -0.00 -0.00 0.01 0.02 -0.02 -0.01 6 7 -0.01 -0.00 -0.01 -0.03 0.00 -0.05 0.02 0.01 -0.08 7 7 0.04 0.01 -0.06 0.01 0.00 -0.01 -0.05 -0.01 0.08 8 7 -0.01 -0.01 0.01 -0.00 -0.00 0.00 0.00 0.01 -0.01 9 7 0.00 0.00 -0.00 -0.02 -0.01 0.01 0.00 0.00 -0.00 10 6 0.16 -0.09 0.05 0.01 0.02 0.02 -0.04 0.06 0.13 11 6 0.02 0.10 0.01 0.00 0.01 0.02 -0.04 -0.02 0.14 12 6 -0.12 -0.06 0.00 -0.02 -0.02 -0.00 -0.01 -0.03 -0.04 13 6 0.08 0.06 0.03 0.02 0.00 0.00 0.01 -0.02 0.00 14 6 -0.08 -0.03 -0.07 0.00 -0.01 -0.02 -0.03 0.05 -0.12 15 6 0.03 0.01 0.05 -0.00 -0.00 0.02 0.07 0.01 0.12 16 6 0.00 -0.00 -0.02 -0.00 0.00 -0.01 -0.00 0.00 -0.00 17 6 0.00 -0.04 -0.00 -0.00 0.00 0.00 -0.00 0.01 -0.01 18 6 -0.03 -0.00 -0.00 0.01 0.00 0.01 0.01 0.00 -0.01 19 6 -0.06 -0.04 0.09 -0.01 -0.00 0.01 0.00 0.00 -0.01 20 6 -0.03 0.03 -0.11 -0.00 0.00 -0.01 -0.01 -0.00 -0.00 21 6 -0.01 -0.00 0.01 -0.00 0.00 0.00 0.04 -0.00 -0.04 22 6 0.00 -0.00 0.01 0.00 -0.01 0.04 -0.02 -0.01 0.02 23 6 0.02 0.01 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 24 6 -0.02 -0.01 0.01 0.04 0.01 -0.02 0.01 0.00 -0.00 25 6 0.01 -0.01 0.01 0.00 0.00 0.00 -0.02 0.02 -0.01 26 6 -0.00 0.00 -0.00 0.07 -0.03 0.18 -0.01 0.00 -0.02 27 6 0.00 0.00 0.01 -0.11 0.02 -0.16 0.01 -0.00 0.01 28 6 0.02 0.00 0.02 -0.12 0.01 -0.17 0.00 -0.00 0.01 29 6 -0.00 0.00 -0.03 0.07 -0.03 0.19 -0.01 0.00 -0.01 30 6 -0.00 -0.00 0.00 0.04 0.01 -0.02 -0.00 -0.00 0.00 31 6 0.00 0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 32 1 -0.01 0.37 0.14 -0.03 0.01 -0.00 -0.02 -0.40 -0.06 33 1 -0.13 0.07 -0.33 -0.01 -0.01 -0.07 0.01 -0.12 -0.09 34 1 0.23 0.06 0.18 0.05 -0.03 0.01 -0.00 -0.03 -0.04 35 1 0.12 0.07 0.17 0.00 -0.04 -0.04 0.12 -0.40 -0.23 36 1 0.11 -0.29 -0.41 -0.00 -0.02 -0.00 0.02 -0.38 -0.09 37 1 0.16 0.12 0.09 -0.01 -0.01 -0.00 -0.05 0.20 0.45 38 1 -0.09 -0.02 0.14 0.02 0.00 -0.02 0.02 0.03 -0.08 39 1 -0.03 0.21 0.06 -0.00 -0.01 -0.01 0.01 -0.06 -0.03 40 1 -0.04 -0.00 0.13 -0.01 -0.01 0.01 -0.00 -0.00 -0.01 41 1 -0.02 -0.05 -0.13 -0.01 0.01 -0.01 -0.06 -0.00 0.01 42 1 0.02 -0.01 0.02 -0.00 0.01 0.00 0.07 -0.01 -0.04 43 1 0.04 0.01 -0.03 -0.08 -0.03 0.11 -0.11 -0.04 0.09 44 1 -0.07 0.01 0.04 -0.02 0.01 0.01 0.09 -0.02 -0.07 45 1 -0.00 0.00 -0.00 0.39 0.02 0.21 -0.06 -0.01 -0.03 46 1 0.00 -0.01 0.01 0.06 0.09 -0.44 0.00 -0.01 0.03 47 1 0.02 -0.00 0.02 0.04 0.10 -0.42 -0.01 -0.01 0.04 48 1 -0.01 0.01 -0.03 0.37 0.03 0.23 -0.04 -0.00 -0.01 76 77 78 A A A Frequencies -- 1056.5345 1076.8367 1088.0137 Red. masses -- 3.6584 2.9384 2.3077 Frc consts -- 2.4061 2.0075 1.6096 IR Inten -- 32.8132 76.0377 45.0986 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 0.00 -0.00 2 9 -0.00 0.00 -0.01 0.01 -0.01 0.03 0.00 -0.00 0.01 3 9 -0.00 -0.00 -0.00 0.01 0.00 0.01 0.01 0.00 0.00 4 8 0.02 -0.01 -0.01 -0.04 -0.02 0.03 0.01 0.01 -0.03 5 7 0.06 -0.01 -0.05 0.02 -0.01 0.01 0.00 -0.01 0.00 6 7 -0.01 -0.01 0.03 -0.02 -0.00 -0.02 0.06 -0.01 0.16 7 7 -0.17 -0.07 0.28 -0.06 -0.01 0.08 -0.01 0.00 0.01 8 7 0.02 0.02 -0.04 0.00 0.01 -0.02 -0.00 0.00 -0.00 9 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 10 6 -0.00 -0.13 -0.05 0.08 0.15 0.03 -0.02 0.09 0.10 11 6 0.04 0.06 -0.04 -0.04 -0.05 -0.01 0.03 -0.07 0.00 12 6 -0.04 0.08 0.02 -0.10 -0.05 -0.01 -0.02 -0.03 -0.03 13 6 -0.05 0.03 0.00 0.16 0.01 -0.00 0.05 -0.01 0.01 14 6 -0.03 -0.02 0.01 0.08 -0.02 0.04 -0.02 0.02 0.01 15 6 0.01 -0.01 -0.01 -0.07 0.00 -0.08 -0.02 0.03 -0.12 16 6 0.00 -0.01 0.01 0.00 0.01 -0.06 0.00 0.01 -0.01 17 6 0.01 -0.02 -0.00 -0.03 0.00 0.03 -0.00 0.01 -0.00 18 6 -0.03 -0.01 0.00 0.07 0.01 0.00 -0.08 -0.02 0.03 19 6 0.03 0.01 -0.02 -0.11 -0.03 0.08 -0.03 -0.01 0.01 20 6 0.01 -0.00 0.02 -0.02 0.01 -0.09 -0.01 0.00 -0.02 21 6 0.15 -0.02 -0.14 0.08 -0.01 -0.08 0.01 0.00 -0.01 22 6 0.00 0.00 -0.01 0.02 0.00 0.01 -0.03 0.00 -0.07 23 6 -0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 24 6 -0.03 -0.01 0.01 0.06 0.02 -0.03 -0.10 -0.03 0.05 25 6 -0.05 0.05 -0.02 -0.03 0.03 -0.01 -0.00 0.00 -0.00 26 6 0.01 -0.00 0.03 -0.01 0.01 -0.03 0.01 -0.01 0.04 27 6 -0.02 0.00 -0.02 0.02 -0.00 0.03 -0.03 0.00 -0.04 28 6 0.01 0.00 -0.01 -0.02 -0.00 0.00 0.04 0.00 0.01 29 6 0.01 0.00 0.00 -0.02 -0.01 0.02 0.03 0.01 -0.04 30 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 31 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 32 1 0.08 0.26 0.10 -0.16 -0.03 -0.11 0.25 -0.21 0.11 33 1 -0.04 0.09 0.06 -0.10 0.04 -0.33 -0.00 -0.07 -0.10 34 1 -0.15 0.37 0.12 0.20 -0.08 0.07 0.04 -0.09 -0.04 35 1 0.02 0.15 0.15 -0.13 0.02 -0.12 0.04 -0.00 0.06 36 1 0.05 -0.02 -0.16 -0.09 0.29 0.31 0.02 -0.06 -0.03 37 1 0.09 0.01 -0.08 -0.11 -0.17 -0.22 0.02 0.06 0.11 38 1 -0.11 -0.01 0.16 0.13 -0.00 -0.17 0.08 0.02 -0.13 39 1 -0.00 0.10 0.04 -0.12 -0.09 -0.09 -0.02 -0.05 -0.05 40 1 0.03 0.02 -0.01 -0.11 -0.04 0.08 -0.03 -0.01 0.01 41 1 0.02 -0.02 0.02 0.14 0.07 -0.13 -0.03 0.01 -0.02 42 1 0.33 -0.16 -0.16 0.20 -0.08 -0.07 0.01 0.01 -0.01 43 1 0.10 0.04 -0.09 -0.17 -0.06 0.17 0.51 0.18 -0.53 44 1 0.34 -0.09 -0.23 0.09 -0.02 -0.08 0.01 -0.00 -0.01 45 1 0.09 0.01 0.04 -0.13 -0.01 -0.04 0.24 0.04 0.06 46 1 0.01 0.02 -0.07 -0.03 -0.02 0.11 0.01 0.03 -0.12 47 1 0.04 0.02 -0.05 -0.06 -0.02 0.05 0.06 0.02 -0.03 48 1 0.06 0.01 0.01 -0.09 -0.02 0.01 0.16 0.04 -0.04 79 80 81 A A A Frequencies -- 1123.9681 1137.0265 1144.8923 Red. masses -- 1.8623 1.9654 2.4885 Frc consts -- 1.3861 1.4971 1.9219 IR Inten -- 31.6549 25.1149 70.1867 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.01 2 9 0.01 -0.01 0.05 0.00 -0.00 0.01 -0.01 0.00 -0.03 3 9 0.03 0.00 0.01 0.01 0.00 0.00 -0.03 -0.00 -0.01 4 8 -0.01 -0.01 0.03 -0.01 0.00 0.01 -0.05 -0.03 0.07 5 7 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.04 6 7 0.06 0.02 -0.01 -0.05 -0.01 -0.01 0.07 0.02 -0.06 7 7 0.01 -0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 -0.01 8 7 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.01 9 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 10 6 -0.04 -0.03 -0.11 -0.05 0.07 0.00 0.06 0.08 -0.13 11 6 -0.05 0.00 0.03 0.14 -0.11 -0.12 -0.03 -0.12 -0.08 12 6 0.03 0.03 0.04 0.01 0.00 0.00 -0.04 -0.00 0.04 13 6 0.02 0.02 -0.07 0.00 -0.00 -0.02 -0.01 -0.01 0.01 14 6 0.01 0.01 -0.02 -0.11 0.04 0.07 -0.04 0.04 0.06 15 6 0.06 -0.00 0.08 -0.00 0.02 0.03 0.09 0.02 0.14 16 6 0.00 0.01 -0.07 0.00 0.01 -0.02 0.01 -0.01 0.05 17 6 -0.07 -0.02 0.04 -0.03 -0.00 0.01 0.03 0.01 0.01 18 6 -0.02 -0.01 0.01 -0.00 0.00 -0.03 -0.02 -0.01 0.01 19 6 -0.06 -0.02 0.05 -0.02 -0.01 0.02 0.03 0.01 -0.01 20 6 0.06 0.01 -0.01 0.02 0.00 0.00 -0.01 -0.00 0.01 21 6 -0.01 -0.00 0.01 0.00 -0.00 0.00 0.05 -0.01 -0.04 22 6 -0.03 -0.01 -0.02 0.04 0.01 0.02 -0.04 -0.01 -0.01 23 6 -0.03 -0.00 -0.02 -0.01 -0.00 -0.01 0.04 0.00 0.02 24 6 -0.04 -0.01 0.03 0.01 0.01 -0.03 -0.03 -0.02 0.04 25 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.02 0.02 -0.00 26 6 0.00 -0.00 0.00 -0.01 -0.01 0.02 0.01 0.00 -0.01 27 6 -0.02 0.00 -0.01 0.03 0.00 0.01 -0.03 -0.00 -0.01 28 6 0.01 0.00 0.00 0.02 0.00 -0.00 -0.01 -0.00 0.00 29 6 0.01 0.01 -0.02 -0.02 -0.01 0.03 0.02 0.01 -0.04 30 6 0.00 -0.00 0.01 -0.01 0.00 -0.02 0.01 -0.00 0.02 31 6 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 32 1 -0.17 -0.02 -0.09 0.28 -0.14 -0.01 -0.33 -0.09 -0.34 33 1 0.04 0.01 0.08 0.02 -0.03 -0.00 -0.11 0.28 -0.04 34 1 -0.05 0.04 0.02 -0.01 -0.04 -0.03 0.16 -0.19 0.02 35 1 -0.01 -0.09 -0.10 0.13 0.21 0.38 0.02 0.09 0.14 36 1 -0.02 -0.03 0.04 0.09 -0.17 -0.29 0.01 -0.03 -0.04 37 1 -0.05 0.01 0.04 0.18 0.18 0.16 0.04 0.07 0.07 38 1 -0.02 -0.01 0.07 0.14 0.01 -0.17 0.08 -0.02 -0.12 39 1 -0.27 -0.04 -0.16 -0.12 -0.04 -0.10 0.17 0.00 0.13 40 1 0.12 -0.02 0.23 0.05 -0.01 0.08 -0.18 0.00 -0.21 41 1 0.72 0.19 -0.19 0.29 0.08 -0.07 -0.33 -0.09 0.10 42 1 -0.01 0.00 0.01 0.01 -0.01 0.00 0.16 -0.10 -0.04 43 1 0.15 0.06 -0.17 -0.21 -0.10 0.23 0.12 0.04 -0.15 44 1 -0.02 0.01 0.01 0.01 -0.00 -0.01 -0.04 0.03 0.01 45 1 0.10 0.02 0.01 -0.17 -0.03 0.01 0.19 0.03 -0.00 46 1 0.00 0.01 -0.04 0.09 0.04 -0.08 -0.07 -0.02 0.03 47 1 0.00 -0.00 0.02 0.10 0.04 -0.12 -0.07 -0.03 0.10 48 1 0.08 0.02 -0.02 -0.18 -0.04 0.02 0.18 0.04 -0.03 82 83 84 A A A Frequencies -- 1152.6547 1173.7490 1184.7329 Red. masses -- 1.3930 1.7395 1.8861 Frc consts -- 1.0904 1.4120 1.5598 IR Inten -- 5.5537 70.0689 22.0841 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 2 9 0.00 -0.00 0.01 0.03 -0.01 0.07 0.00 0.00 -0.00 3 9 0.01 0.00 0.00 0.07 0.01 0.02 0.01 0.00 0.00 4 8 0.01 0.01 -0.01 0.00 0.00 -0.01 -0.01 -0.01 0.03 5 7 0.00 0.00 -0.01 -0.00 0.01 0.00 -0.03 -0.01 0.08 6 7 -0.05 -0.01 -0.02 0.02 0.01 -0.01 -0.04 -0.01 0.04 7 7 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.02 0.00 -0.03 8 7 -0.00 -0.00 0.00 -0.01 0.00 0.00 -0.00 0.02 -0.03 9 7 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 10 6 -0.02 -0.00 0.03 0.00 0.00 0.03 0.05 0.02 -0.09 11 6 0.04 -0.00 -0.02 -0.01 -0.01 -0.04 0.04 -0.02 0.10 12 6 0.01 -0.00 -0.01 -0.00 -0.00 -0.00 -0.02 0.00 0.02 13 6 -0.00 0.00 -0.00 -0.01 -0.01 0.01 -0.09 -0.01 -0.02 14 6 -0.02 -0.00 0.01 -0.00 -0.00 0.02 -0.00 0.03 -0.06 15 6 -0.02 -0.00 -0.01 0.02 0.00 0.03 -0.05 0.00 -0.09 16 6 -0.00 0.00 -0.01 -0.08 0.01 -0.11 -0.03 -0.01 0.01 17 6 -0.01 -0.00 -0.00 0.05 0.01 0.01 -0.01 -0.00 -0.01 18 6 0.02 0.00 0.01 -0.00 -0.00 0.00 0.01 0.00 0.00 19 6 -0.00 -0.00 0.00 -0.03 0.01 -0.07 0.03 0.01 -0.02 20 6 0.01 0.00 0.00 -0.04 -0.01 -0.00 0.02 -0.00 0.03 21 6 -0.01 0.00 0.01 -0.00 -0.01 0.01 0.07 -0.02 -0.05 22 6 0.00 -0.00 0.01 -0.01 -0.00 -0.00 0.02 0.00 0.00 23 6 -0.01 -0.00 -0.00 -0.10 -0.01 -0.06 -0.02 -0.00 -0.01 24 6 0.06 0.01 0.03 -0.01 -0.00 0.01 0.02 0.01 -0.02 25 6 0.00 -0.00 -0.00 0.01 0.00 -0.01 -0.03 0.02 0.00 26 6 0.04 0.02 -0.06 -0.00 -0.00 0.00 0.00 0.00 -0.00 27 6 -0.06 -0.01 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.01 28 6 -0.08 -0.01 -0.01 0.00 0.00 0.00 -0.01 -0.00 -0.00 29 6 0.04 0.02 -0.04 -0.00 0.00 -0.00 0.00 -0.00 0.01 30 6 0.02 -0.01 0.04 0.00 0.00 0.00 -0.00 -0.00 -0.00 31 6 -0.01 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 32 1 0.12 0.00 0.05 -0.10 0.03 -0.10 0.21 -0.02 0.24 33 1 0.02 -0.06 0.00 -0.00 0.01 -0.02 -0.16 0.47 0.08 34 1 -0.03 0.03 -0.01 0.00 -0.03 -0.02 0.20 -0.40 -0.09 35 1 0.03 0.04 0.08 -0.02 0.06 0.04 0.07 -0.18 -0.11 36 1 0.02 -0.03 -0.07 0.00 0.04 0.00 -0.00 -0.14 -0.00 37 1 0.05 0.03 0.02 0.01 -0.02 -0.04 -0.02 0.09 0.16 38 1 0.02 0.01 -0.02 -0.00 -0.00 -0.03 -0.09 -0.02 0.10 39 1 -0.04 -0.01 -0.04 0.28 0.03 0.25 0.01 0.01 0.01 40 1 0.05 -0.00 0.05 0.61 0.01 0.53 0.21 0.01 0.14 41 1 0.09 0.02 -0.02 -0.31 -0.08 0.07 0.14 0.03 0.00 42 1 -0.03 0.02 0.01 0.06 -0.05 0.01 0.26 -0.17 -0.06 43 1 -0.06 -0.02 0.07 0.01 0.00 -0.02 -0.03 -0.01 0.04 44 1 0.01 -0.01 -0.01 0.04 -0.01 -0.03 -0.16 0.08 0.08 45 1 0.35 0.07 -0.05 0.01 0.00 0.00 -0.04 -0.01 -0.01 46 1 -0.35 -0.16 0.43 0.01 0.01 -0.03 -0.03 -0.02 0.06 47 1 -0.31 -0.12 0.31 0.01 0.00 -0.00 -0.00 0.00 -0.01 48 1 0.47 0.09 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.01 85 86 87 A A A Frequencies -- 1190.1534 1210.7082 1214.8632 Red. masses -- 1.7589 1.2359 2.4561 Frc consts -- 1.4679 1.0674 2.1357 IR Inten -- 49.3372 16.6061 30.7063 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 2 9 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.01 0.01 -0.04 3 9 0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 4 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.02 0.01 -0.04 5 7 0.04 -0.05 0.01 -0.00 -0.00 -0.00 0.01 0.01 0.03 6 7 -0.00 -0.00 -0.00 0.01 0.00 0.00 0.03 0.01 -0.02 7 7 0.00 -0.02 0.02 -0.00 0.00 0.00 -0.00 0.00 -0.00 8 7 0.08 -0.02 -0.06 -0.00 -0.00 0.00 0.00 -0.00 -0.01 9 7 -0.00 0.00 0.00 0.03 0.01 -0.01 0.01 0.00 -0.00 10 6 0.00 0.00 -0.01 -0.01 -0.00 -0.02 0.10 0.01 0.20 11 6 0.00 -0.01 -0.00 0.00 -0.00 0.01 -0.05 0.03 -0.08 12 6 -0.02 0.03 -0.02 0.00 0.00 0.01 -0.04 -0.04 -0.07 13 6 0.01 0.00 0.00 0.02 0.00 -0.00 -0.14 -0.04 0.04 14 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.04 0.05 15 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.02 0.01 0.04 16 6 -0.01 0.00 -0.01 0.00 0.00 -0.01 -0.04 -0.03 0.09 17 6 0.01 -0.00 0.01 0.00 -0.00 0.01 -0.03 0.01 -0.08 18 6 0.00 -0.00 -0.00 -0.02 -0.01 0.01 -0.00 -0.00 0.01 19 6 -0.01 -0.00 -0.01 -0.01 -0.00 0.00 0.07 0.02 -0.03 20 6 -0.01 -0.00 -0.00 -0.01 0.00 -0.00 0.04 -0.00 0.04 21 6 0.04 0.06 -0.11 -0.00 -0.00 0.00 0.02 0.00 -0.02 22 6 0.00 0.00 0.00 -0.01 -0.00 0.00 -0.02 -0.00 -0.00 23 6 -0.01 -0.00 -0.01 0.00 0.00 0.00 -0.01 -0.00 -0.00 24 6 -0.00 -0.00 0.00 0.01 0.00 -0.01 -0.00 -0.00 0.01 25 6 -0.07 -0.06 0.15 0.00 -0.00 -0.00 -0.00 -0.00 0.01 26 6 0.00 0.00 0.00 -0.04 -0.00 -0.02 -0.01 -0.00 -0.01 27 6 -0.00 -0.00 0.00 0.01 -0.01 0.04 0.00 -0.00 0.01 28 6 -0.00 -0.00 -0.00 0.01 0.01 -0.04 0.00 0.00 -0.01 29 6 0.00 0.00 -0.00 0.03 0.00 0.02 0.00 0.00 0.00 30 6 0.00 0.00 -0.00 -0.09 -0.02 0.04 -0.02 -0.01 0.01 31 6 -0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 -0.00 32 1 -0.00 -0.00 -0.01 0.01 -0.00 0.01 -0.22 -0.00 -0.25 33 1 -0.02 0.04 -0.01 0.01 -0.03 -0.00 -0.11 0.19 0.00 34 1 -0.06 0.11 0.00 -0.01 0.02 0.01 0.10 -0.14 -0.07 35 1 0.00 0.00 0.01 0.01 -0.01 -0.01 -0.08 0.17 0.09 36 1 0.00 -0.01 -0.00 0.00 -0.01 -0.00 -0.00 0.16 0.02 37 1 0.00 0.01 0.01 -0.00 0.01 0.01 0.02 -0.09 -0.15 38 1 0.01 0.00 -0.00 0.00 -0.00 -0.01 -0.01 0.01 0.05 39 1 0.04 0.00 0.04 0.04 0.00 0.04 -0.34 -0.02 -0.40 40 1 0.04 -0.00 0.04 -0.03 -0.00 -0.02 0.26 0.02 0.15 41 1 -0.05 -0.01 0.01 -0.05 -0.01 0.01 0.38 0.09 -0.05 42 1 -0.47 0.51 -0.11 -0.01 0.00 0.00 0.02 0.01 -0.03 43 1 -0.00 -0.00 0.00 0.07 0.02 -0.06 0.07 0.02 -0.07 44 1 -0.49 0.10 0.40 0.01 -0.00 -0.01 -0.05 0.01 0.04 45 1 0.00 -0.00 0.00 -0.41 -0.06 -0.05 -0.08 -0.01 -0.01 46 1 -0.00 -0.00 0.00 -0.16 -0.10 0.31 -0.01 -0.01 0.02 47 1 -0.00 -0.00 0.00 0.32 0.17 -0.50 0.07 0.04 -0.11 48 1 0.00 0.00 -0.00 0.51 0.08 0.07 0.10 0.02 0.01 88 89 90 A A A Frequencies -- 1242.8792 1247.5987 1250.6190 Red. masses -- 2.6535 2.1279 1.8080 Frc consts -- 2.4150 1.9514 1.6661 IR Inten -- 57.2979 8.4257 30.7862 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 0.01 -0.01 0.00 0.00 -0.00 -0.01 -0.00 0.01 2 9 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.01 3 9 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 4 8 -0.02 -0.00 0.02 -0.02 -0.00 0.02 -0.03 -0.01 0.03 5 7 0.02 -0.00 -0.02 0.03 -0.01 -0.03 0.04 -0.01 -0.03 6 7 -0.05 -0.01 -0.04 -0.01 -0.00 -0.01 0.02 -0.00 0.03 7 7 -0.01 0.01 0.00 -0.02 0.02 -0.00 -0.03 0.04 -0.01 8 7 -0.00 -0.02 0.02 -0.01 -0.03 0.04 -0.01 -0.04 0.05 9 7 0.06 0.02 -0.03 -0.07 -0.02 0.03 0.03 0.01 -0.01 10 6 0.04 0.02 -0.04 0.07 0.03 -0.05 0.08 0.04 -0.06 11 6 0.05 -0.03 0.02 0.02 -0.04 0.03 -0.00 -0.05 0.04 12 6 -0.01 -0.01 0.01 -0.02 -0.01 0.01 -0.03 -0.01 0.01 13 6 -0.03 -0.00 -0.00 -0.04 -0.01 0.00 -0.05 -0.01 0.00 14 6 -0.01 0.02 -0.01 -0.00 0.02 -0.02 0.01 0.03 -0.02 15 6 -0.03 0.00 0.00 -0.01 0.01 -0.01 -0.01 0.01 -0.03 16 6 -0.01 -0.01 0.02 -0.03 -0.01 0.03 -0.03 -0.01 0.04 17 6 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 18 6 0.00 -0.01 0.08 -0.01 -0.01 0.03 0.01 0.01 -0.04 19 6 0.01 0.00 -0.01 0.02 0.01 -0.01 0.02 0.01 -0.01 20 6 0.01 -0.00 0.01 0.01 -0.00 0.01 0.01 -0.00 0.02 21 6 -0.01 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 0.01 22 6 -0.11 -0.04 0.08 -0.03 -0.01 0.02 0.06 0.02 -0.05 23 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 24 6 0.17 0.04 -0.06 0.05 0.01 -0.03 -0.09 -0.02 0.04 25 6 0.01 -0.01 -0.00 0.02 -0.01 -0.01 0.02 -0.01 -0.01 26 6 0.04 0.02 -0.07 -0.04 -0.02 0.06 0.01 0.01 -0.02 27 6 0.09 0.02 -0.02 -0.06 -0.01 -0.02 0.01 -0.00 0.02 28 6 -0.09 -0.02 0.00 0.03 0.01 -0.03 0.01 -0.00 0.02 29 6 -0.07 -0.03 0.06 0.04 0.01 0.00 -0.00 0.00 -0.02 30 6 -0.15 -0.04 0.08 0.19 0.06 -0.09 -0.08 -0.02 0.03 31 6 0.02 0.01 -0.01 -0.03 -0.01 0.01 0.01 0.00 -0.00 32 1 -0.03 0.09 0.02 -0.08 0.12 0.04 -0.06 0.14 0.09 33 1 0.02 -0.07 -0.04 0.00 -0.06 -0.06 -0.02 -0.03 -0.06 34 1 -0.01 0.14 0.08 0.00 0.19 0.11 0.02 0.20 0.13 35 1 0.05 -0.04 0.01 0.04 -0.07 -0.03 0.03 -0.10 -0.08 36 1 0.00 -0.06 -0.02 -0.01 -0.06 0.02 -0.01 -0.06 0.06 37 1 0.02 0.05 0.07 -0.01 0.05 0.08 -0.04 0.04 0.09 38 1 0.07 0.00 -0.10 0.10 0.01 -0.12 0.10 0.01 -0.13 39 1 -0.02 0.00 -0.02 -0.06 0.00 -0.07 -0.08 0.00 -0.09 40 1 0.07 0.00 0.05 0.12 0.01 0.08 0.14 0.01 0.10 41 1 0.02 0.00 0.01 0.02 0.00 0.01 0.01 -0.00 0.02 42 1 -0.15 0.12 0.01 -0.26 0.22 0.01 -0.33 0.28 0.01 43 1 0.55 0.18 -0.45 0.20 0.06 -0.17 -0.32 -0.10 0.26 44 1 0.14 -0.06 -0.08 0.26 -0.11 -0.15 0.35 -0.15 -0.20 45 1 0.09 0.03 -0.07 -0.47 -0.09 0.03 0.29 0.05 0.00 46 1 0.20 0.07 -0.16 -0.28 -0.12 0.31 0.13 0.06 -0.17 47 1 -0.14 -0.04 0.06 -0.01 -0.01 0.04 0.06 0.02 -0.05 48 1 -0.23 -0.06 0.06 -0.17 -0.03 -0.02 0.19 0.04 -0.01 91 92 93 A A A Frequencies -- 1268.9138 1280.8483 1330.0671 Red. masses -- 1.7352 1.8335 5.1752 Frc consts -- 1.6461 1.7722 5.3942 IR Inten -- 14.9168 18.9469 86.4565 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 2 9 0.00 -0.00 0.02 -0.00 -0.01 0.02 0.02 -0.01 0.09 3 9 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.16 -0.03 -0.03 4 8 0.02 0.00 -0.02 -0.01 -0.00 0.00 0.01 0.01 -0.02 5 7 0.03 -0.08 0.08 0.00 0.05 -0.05 0.00 -0.00 0.01 6 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 7 7 -0.02 0.07 -0.06 0.00 -0.03 0.03 -0.01 0.01 -0.00 8 7 -0.03 -0.03 0.07 0.02 0.01 -0.03 0.00 0.00 -0.00 9 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 10 6 -0.03 -0.03 0.05 0.10 0.03 0.06 0.02 -0.01 0.08 11 6 -0.01 0.04 -0.02 0.01 -0.04 -0.00 0.01 -0.03 -0.02 12 6 -0.03 0.05 -0.02 0.00 -0.05 -0.01 0.00 0.01 -0.01 13 6 -0.01 0.01 -0.05 -0.11 -0.00 -0.11 -0.09 0.01 -0.12 14 6 -0.00 -0.02 0.02 0.01 0.01 -0.01 0.01 0.01 -0.00 15 6 0.01 -0.01 0.01 -0.01 0.01 -0.02 0.00 0.00 -0.00 16 6 0.04 0.02 -0.06 0.04 0.02 -0.06 -0.09 0.03 -0.24 17 6 -0.02 -0.01 0.01 -0.05 -0.01 -0.01 -0.14 -0.06 0.14 18 6 -0.00 -0.00 0.00 0.01 0.00 0.00 -0.01 -0.00 -0.00 19 6 -0.01 -0.00 0.01 0.03 0.01 -0.01 0.02 0.00 0.01 20 6 -0.01 -0.00 0.00 0.00 -0.01 0.04 0.16 0.02 0.05 21 6 0.06 -0.01 -0.05 -0.04 0.01 0.03 0.00 0.00 -0.01 22 6 -0.01 -0.00 0.01 0.01 0.00 -0.01 0.00 -0.00 0.00 23 6 -0.02 -0.01 0.04 -0.03 -0.02 0.06 0.38 0.08 -0.02 24 6 0.01 0.00 -0.00 -0.01 -0.00 0.01 -0.00 0.00 -0.01 25 6 0.01 -0.00 -0.02 -0.00 -0.01 0.01 0.00 -0.01 0.01 26 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 27 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 28 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 29 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 31 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 32 1 0.06 -0.15 -0.07 -0.13 0.20 0.02 -0.07 0.22 0.05 33 1 -0.12 0.31 0.09 0.03 -0.11 -0.06 0.01 -0.01 -0.04 34 1 0.06 -0.25 -0.13 0.00 0.15 0.08 -0.02 -0.09 -0.06 35 1 -0.03 0.07 0.04 0.01 -0.03 -0.02 -0.00 -0.00 -0.02 36 1 0.01 0.05 -0.04 -0.01 -0.01 0.05 -0.01 -0.00 0.04 37 1 0.02 -0.04 -0.07 -0.02 0.02 0.04 -0.03 0.00 0.02 38 1 -0.10 -0.01 0.11 0.04 -0.00 -0.12 -0.00 0.00 0.01 39 1 0.27 0.01 0.30 0.49 0.01 0.53 -0.36 -0.08 -0.04 40 1 -0.18 -0.00 -0.15 -0.18 0.01 -0.21 0.14 0.01 0.11 41 1 0.14 0.03 -0.04 0.38 0.08 -0.06 -0.54 -0.16 0.28 42 1 -0.29 0.31 -0.05 0.08 -0.09 0.03 0.02 0.00 -0.00 43 1 0.02 0.01 -0.02 -0.02 -0.01 0.01 0.00 -0.00 0.00 44 1 0.40 -0.15 -0.24 -0.14 0.05 0.09 0.01 -0.01 0.01 45 1 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.03 0.00 0.00 46 1 -0.00 -0.00 0.01 0.01 0.00 -0.01 -0.01 -0.01 0.03 47 1 -0.01 -0.00 0.01 0.01 0.00 -0.01 0.01 0.00 -0.01 48 1 -0.01 -0.00 0.00 0.02 0.00 -0.00 -0.02 -0.00 -0.00 94 95 96 A A A Frequencies -- 1332.2377 1339.4336 1345.0247 Red. masses -- 1.7537 2.9084 1.7564 Frc consts -- 1.8338 3.0743 1.8721 IR Inten -- 11.4810 47.9270 25.9095 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 2 9 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 3 9 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 4 8 0.00 -0.00 -0.00 -0.00 -0.01 0.01 0.01 0.02 -0.01 5 7 0.00 -0.01 0.01 -0.05 0.15 -0.11 -0.03 0.02 0.02 6 7 -0.06 -0.01 -0.03 -0.01 -0.00 0.00 0.01 0.00 -0.01 7 7 0.00 -0.00 -0.00 -0.09 0.09 -0.01 -0.04 0.06 -0.03 8 7 -0.01 0.00 0.00 0.11 -0.00 -0.11 0.04 0.01 -0.05 9 7 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 10 6 -0.00 -0.00 -0.00 0.03 0.01 -0.04 -0.09 -0.04 0.05 11 6 0.02 0.00 0.00 -0.01 0.08 0.03 -0.00 -0.10 -0.05 12 6 -0.00 0.01 0.00 0.03 -0.07 0.06 0.02 -0.01 -0.01 13 6 -0.00 0.00 -0.00 -0.00 0.00 -0.03 0.03 -0.01 0.07 14 6 -0.01 -0.00 -0.00 -0.02 -0.03 0.02 0.03 0.04 -0.03 15 6 -0.02 -0.01 0.00 0.00 -0.00 -0.01 0.01 -0.00 0.03 16 6 -0.00 0.00 -0.00 -0.01 -0.00 0.00 0.03 0.01 -0.02 17 6 -0.00 -0.00 0.00 0.00 -0.00 0.02 0.00 0.01 -0.03 18 6 0.10 0.01 0.09 0.00 0.00 0.00 -0.01 -0.00 -0.01 19 6 -0.00 -0.00 0.00 0.00 -0.00 0.01 -0.02 -0.00 -0.01 20 6 0.00 0.00 0.00 -0.00 -0.00 0.01 0.01 0.01 -0.03 21 6 0.00 -0.00 -0.00 -0.04 0.00 0.03 0.01 -0.01 -0.00 22 6 0.00 0.01 -0.06 0.00 0.00 -0.00 -0.00 -0.00 0.00 23 6 0.01 0.00 -0.00 0.01 0.01 -0.02 -0.03 -0.01 0.04 24 6 0.03 -0.03 0.16 0.00 -0.00 0.01 0.01 0.00 0.01 25 6 0.00 0.01 -0.01 -0.02 -0.15 0.19 -0.00 -0.06 0.07 26 6 -0.02 0.00 -0.02 0.00 0.00 -0.00 0.00 0.00 -0.00 27 6 -0.04 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 28 6 0.03 0.02 -0.04 0.00 0.00 -0.00 0.00 0.00 -0.00 29 6 -0.04 -0.00 -0.03 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 30 6 0.00 0.01 -0.04 -0.00 0.00 -0.01 -0.00 0.00 -0.00 31 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 32 1 0.01 0.00 -0.00 0.16 -0.46 -0.14 -0.15 0.74 0.32 33 1 0.01 -0.03 -0.01 -0.01 0.08 -0.07 -0.05 0.18 0.13 34 1 -0.01 -0.00 -0.01 0.15 -0.32 -0.02 0.01 -0.12 -0.07 35 1 0.02 0.00 0.02 -0.03 0.04 0.04 0.03 -0.06 -0.08 36 1 -0.00 -0.01 -0.00 0.03 0.02 -0.11 -0.05 -0.03 0.18 37 1 0.02 0.01 0.01 0.05 -0.04 -0.10 -0.10 0.05 0.15 38 1 -0.00 -0.00 0.01 -0.07 -0.02 0.10 0.12 0.02 -0.15 39 1 -0.01 -0.00 -0.00 0.01 -0.00 0.02 -0.04 0.00 -0.07 40 1 0.00 0.00 0.00 0.01 -0.00 0.02 -0.05 -0.00 -0.04 41 1 -0.01 -0.00 0.01 -0.02 -0.01 0.01 -0.01 0.01 -0.03 42 1 0.00 -0.00 -0.00 0.05 -0.06 0.03 0.09 -0.07 -0.01 43 1 0.02 0.01 -0.08 -0.00 0.00 -0.00 0.01 -0.00 -0.01 44 1 -0.02 0.02 0.00 0.49 -0.38 -0.07 0.17 -0.14 -0.02 45 1 -0.52 -0.08 -0.06 -0.04 -0.01 -0.00 -0.03 -0.01 -0.00 46 1 0.27 0.15 -0.47 0.02 0.01 -0.03 0.01 0.01 -0.02 47 1 -0.17 -0.09 0.26 -0.02 -0.01 0.03 -0.02 -0.01 0.03 48 1 0.46 0.08 0.01 0.04 0.01 0.00 0.02 0.00 0.00 97 98 99 A A A Frequencies -- 1353.4432 1362.9845 1380.1531 Red. masses -- 3.2809 1.6032 4.2419 Frc consts -- 3.5410 1.7548 4.7606 IR Inten -- 4.6087 13.9664 37.3104 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 2 9 0.00 0.00 -0.00 0.00 -0.00 0.01 0.01 -0.00 0.02 3 9 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 4 8 0.00 -0.00 -0.00 -0.01 0.02 0.01 -0.01 0.02 0.02 5 7 -0.01 -0.01 0.01 0.03 0.07 -0.06 0.01 -0.05 0.05 6 7 -0.06 -0.01 -0.04 -0.01 -0.00 -0.00 -0.05 -0.01 -0.01 7 7 -0.01 0.01 -0.01 0.01 -0.05 0.04 -0.01 0.03 -0.03 8 7 0.00 0.01 -0.01 -0.01 -0.03 0.04 -0.00 0.05 -0.05 9 7 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 10 6 -0.00 -0.00 0.00 -0.05 -0.01 -0.00 0.01 -0.04 -0.06 11 6 0.02 -0.00 0.01 -0.02 0.03 0.00 0.07 0.05 0.09 12 6 -0.00 0.02 0.01 0.03 -0.14 -0.04 -0.01 0.01 -0.02 13 6 -0.00 0.00 0.00 0.02 -0.00 0.01 -0.06 -0.05 0.22 14 6 -0.01 -0.00 -0.01 0.00 -0.00 0.00 -0.04 -0.02 0.01 15 6 -0.02 -0.00 0.00 0.01 -0.01 0.01 -0.03 0.01 -0.05 16 6 0.00 -0.00 -0.00 0.02 0.01 -0.03 0.13 0.05 -0.11 17 6 -0.00 0.00 -0.00 -0.01 -0.00 0.01 -0.11 0.00 -0.11 18 6 0.12 0.01 0.08 -0.00 0.00 -0.00 0.11 0.01 0.07 19 6 -0.00 0.00 -0.00 -0.02 -0.00 -0.00 -0.10 0.00 -0.12 20 6 0.00 0.00 -0.00 0.01 0.01 -0.01 0.16 0.04 -0.06 21 6 0.00 -0.00 -0.00 -0.03 0.02 0.01 0.01 -0.04 0.03 22 6 0.00 0.01 -0.06 0.00 0.00 -0.00 -0.01 0.00 -0.03 23 6 -0.00 -0.00 0.00 0.01 -0.00 0.01 -0.02 -0.04 0.18 24 6 0.00 -0.03 0.15 0.01 -0.00 0.02 -0.07 -0.00 -0.06 25 6 -0.00 -0.01 0.01 0.01 0.02 -0.04 -0.01 -0.01 0.02 26 6 -0.15 -0.02 -0.05 -0.01 -0.00 -0.01 0.02 0.00 0.01 27 6 0.02 0.03 -0.12 0.00 0.00 -0.01 -0.03 -0.02 0.05 28 6 0.01 0.02 -0.08 0.00 0.00 -0.01 -0.02 -0.02 0.06 29 6 -0.06 0.01 -0.08 -0.01 -0.00 -0.01 0.07 0.01 -0.00 30 6 0.14 -0.03 0.26 0.01 -0.00 0.02 -0.02 0.01 -0.06 31 6 -0.02 0.00 -0.03 -0.00 0.00 -0.00 0.00 -0.00 0.00 32 1 -0.02 0.03 -0.01 0.13 -0.11 0.05 -0.30 -0.29 -0.44 33 1 0.03 -0.09 -0.04 -0.25 0.73 0.35 0.00 -0.03 0.05 34 1 -0.01 -0.05 -0.03 0.08 0.24 0.16 -0.08 0.26 0.08 35 1 0.02 0.00 0.02 -0.03 -0.00 -0.02 0.04 -0.02 0.08 36 1 -0.01 -0.01 0.00 0.01 -0.00 -0.02 0.02 -0.05 -0.12 37 1 0.02 0.01 0.01 -0.02 -0.02 -0.03 0.11 0.00 -0.09 38 1 -0.01 -0.00 0.02 0.14 0.02 -0.21 0.20 0.03 -0.29 39 1 -0.00 0.00 -0.00 -0.03 -0.01 -0.02 -0.03 0.01 -0.03 40 1 -0.00 0.00 -0.00 -0.02 -0.00 0.00 0.07 0.01 0.03 41 1 0.00 0.00 -0.00 -0.07 -0.02 0.01 -0.13 -0.03 0.02 42 1 0.02 -0.02 -0.00 -0.11 0.09 0.01 0.05 -0.08 0.04 43 1 -0.03 -0.00 -0.04 -0.00 0.00 0.00 0.03 0.02 -0.07 44 1 0.03 -0.02 -0.00 -0.08 0.06 0.01 0.03 -0.03 -0.00 45 1 0.33 0.06 -0.02 -0.01 -0.00 -0.01 0.12 0.02 0.01 46 1 -0.15 -0.06 0.13 0.00 0.00 -0.01 -0.01 -0.01 0.02 47 1 0.29 0.16 -0.51 -0.00 0.00 -0.01 0.10 0.04 -0.12 48 1 -0.47 -0.06 -0.12 -0.01 -0.00 -0.01 -0.05 -0.01 -0.01 100 101 102 A A A Frequencies -- 1381.7837 1386.9628 1406.2475 Red. masses -- 2.7157 5.2101 1.7838 Frc consts -- 3.0550 5.9051 2.0784 IR Inten -- 19.5977 5.5420 24.4438 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.01 0.00 -0.01 0.00 0.00 -0.01 2 9 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.00 3 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 4 8 -0.02 0.01 0.01 0.01 0.00 -0.01 0.01 -0.02 -0.01 5 7 0.02 -0.11 0.12 -0.01 0.06 -0.05 0.02 -0.02 -0.00 6 7 -0.01 -0.00 -0.00 -0.14 -0.02 -0.08 -0.04 -0.00 -0.03 7 7 -0.01 0.07 -0.07 -0.00 -0.03 0.03 0.02 -0.01 -0.01 8 7 -0.01 0.11 -0.12 0.01 -0.06 0.06 -0.01 0.04 -0.03 9 7 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 10 6 0.01 -0.01 0.02 -0.07 -0.02 0.04 0.04 0.07 -0.02 11 6 0.01 0.02 0.02 0.05 -0.02 -0.00 -0.10 -0.02 -0.10 12 6 -0.00 -0.03 -0.10 0.02 -0.02 0.02 -0.02 -0.01 -0.01 13 6 0.02 0.03 -0.11 0.04 0.03 -0.09 -0.02 -0.02 0.02 14 6 -0.01 -0.01 -0.00 -0.01 -0.00 -0.02 0.03 0.05 0.06 15 6 -0.00 -0.00 -0.01 0.00 -0.00 0.01 0.04 -0.01 0.07 16 6 -0.06 -0.02 0.04 -0.06 -0.02 0.04 0.02 0.01 -0.00 17 6 0.04 -0.00 0.06 0.06 0.00 0.06 -0.02 0.00 -0.02 18 6 0.02 0.00 0.02 0.28 0.03 0.19 0.05 0.01 0.03 19 6 0.04 -0.00 0.06 0.05 -0.00 0.06 -0.03 0.00 -0.03 20 6 -0.07 -0.02 0.03 -0.08 -0.02 0.02 0.03 0.01 -0.01 21 6 0.03 -0.09 0.07 -0.01 0.05 -0.04 0.01 -0.05 0.04 22 6 -0.00 0.00 -0.01 -0.06 -0.00 -0.07 -0.02 -0.00 -0.01 23 6 0.02 0.02 -0.08 0.01 0.02 -0.08 -0.00 -0.01 0.02 24 6 -0.01 -0.00 -0.01 -0.17 -0.01 -0.12 -0.02 -0.00 -0.01 25 6 -0.03 -0.03 0.06 0.02 0.00 -0.03 -0.04 0.02 0.02 26 6 0.00 0.00 0.00 0.06 0.01 0.00 0.01 0.00 -0.00 27 6 -0.01 -0.00 0.01 -0.08 -0.04 0.11 -0.02 -0.01 0.02 28 6 -0.00 -0.00 0.01 -0.05 -0.04 0.16 -0.01 -0.01 0.02 29 6 0.01 0.00 -0.00 0.17 0.03 -0.01 0.03 0.01 -0.00 30 6 -0.00 0.00 -0.01 -0.04 0.02 -0.12 -0.00 0.00 -0.01 31 6 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 -0.00 0.00 32 1 -0.02 -0.11 -0.09 -0.17 0.25 -0.03 0.56 -0.04 0.48 33 1 -0.08 0.13 0.34 -0.03 0.17 0.01 -0.00 -0.03 -0.05 34 1 -0.09 0.69 0.22 0.06 -0.29 -0.09 -0.03 0.15 0.06 35 1 -0.01 0.03 0.02 0.06 0.03 0.06 -0.13 -0.17 -0.22 36 1 0.00 0.02 -0.02 -0.04 0.00 0.07 0.12 -0.10 -0.11 37 1 0.02 -0.00 -0.01 0.02 0.04 0.07 -0.12 -0.09 -0.20 38 1 0.17 0.03 -0.24 -0.03 -0.00 0.04 -0.20 -0.03 0.29 39 1 0.01 -0.01 0.03 -0.01 -0.00 -0.01 0.01 -0.01 0.01 40 1 -0.03 -0.00 -0.00 -0.06 -0.00 -0.03 0.03 0.00 0.03 41 1 0.04 0.01 0.00 0.05 0.01 -0.02 -0.03 -0.01 0.01 42 1 0.14 -0.19 0.08 -0.04 0.07 -0.05 -0.07 0.02 0.05 43 1 0.01 0.00 -0.01 0.12 0.06 -0.23 0.04 0.01 -0.06 44 1 0.09 -0.07 -0.00 -0.05 0.03 0.01 0.06 -0.02 -0.04 45 1 0.02 0.00 0.00 0.27 0.04 0.02 0.02 0.00 -0.00 46 1 -0.00 -0.00 0.00 -0.02 -0.01 0.02 0.00 0.00 -0.01 47 1 0.02 0.01 -0.02 0.27 0.12 -0.32 0.04 0.02 -0.06 48 1 -0.01 -0.00 -0.00 -0.16 -0.02 -0.04 -0.04 -0.00 -0.01 103 104 105 A A A Frequencies -- 1409.2564 1419.0319 1434.7495 Red. masses -- 1.2829 2.3108 1.7249 Frc consts -- 1.5012 2.7415 2.0920 IR Inten -- 4.8551 109.0578 90.2144 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 2 9 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 3 9 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 4 8 -0.01 0.00 0.01 0.03 -0.03 -0.03 0.03 -0.05 -0.02 5 7 0.01 -0.00 -0.00 0.05 0.02 -0.07 -0.04 -0.00 0.04 6 7 -0.00 0.00 -0.01 0.02 0.00 0.01 0.01 0.00 -0.00 7 7 0.01 -0.00 -0.00 0.09 -0.08 0.00 -0.04 0.05 -0.01 8 7 -0.00 0.01 -0.01 -0.03 0.08 -0.06 0.02 -0.05 0.04 9 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 10 6 0.03 0.00 -0.02 -0.06 0.07 0.01 -0.03 0.12 -0.02 11 6 -0.05 0.02 -0.02 0.08 -0.03 0.03 0.03 -0.03 0.00 12 6 -0.01 0.00 0.01 -0.00 -0.02 0.01 0.01 -0.06 -0.05 13 6 -0.01 -0.00 0.01 0.01 -0.00 0.01 0.00 -0.01 0.00 14 6 0.02 -0.08 -0.10 -0.02 -0.01 -0.03 -0.01 -0.01 -0.02 15 6 0.01 -0.01 0.03 -0.03 0.00 -0.03 -0.01 0.00 -0.00 16 6 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.02 0.00 0.01 17 6 -0.01 -0.00 -0.01 0.00 0.00 0.00 -0.02 -0.00 -0.00 18 6 0.01 0.00 0.00 -0.01 -0.00 -0.01 0.00 -0.00 -0.00 19 6 -0.01 -0.00 -0.01 0.00 0.00 0.00 -0.03 -0.00 -0.01 20 6 0.02 0.00 -0.00 -0.00 0.00 -0.00 0.03 0.01 -0.00 21 6 0.00 -0.01 0.01 0.04 -0.13 0.10 -0.02 0.07 -0.06 22 6 -0.01 -0.00 0.00 0.01 0.00 0.00 0.00 -0.00 0.00 23 6 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.01 -0.00 0.00 24 6 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 25 6 -0.01 0.01 0.00 -0.13 0.09 0.04 0.07 -0.06 -0.01 26 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 27 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 28 6 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 0.00 0.00 29 6 0.01 0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 30 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 31 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 32 1 0.27 -0.12 0.18 -0.36 0.19 -0.22 -0.11 0.07 -0.07 33 1 0.01 -0.02 -0.03 -0.07 0.21 -0.06 -0.01 -0.05 0.24 34 1 -0.01 0.01 0.01 -0.03 -0.07 -0.02 0.09 0.40 0.20 35 1 0.07 0.46 0.26 0.12 0.04 0.13 0.09 0.03 0.10 36 1 -0.24 0.31 0.36 -0.07 0.03 0.09 -0.07 0.05 0.10 37 1 -0.02 0.11 0.51 0.09 0.06 0.07 0.08 0.04 0.06 38 1 0.03 0.01 -0.05 -0.34 -0.05 0.48 -0.43 -0.07 0.60 39 1 0.01 -0.00 0.02 -0.01 -0.01 -0.02 0.01 -0.01 0.02 40 1 0.02 -0.00 0.02 -0.01 -0.00 -0.01 0.02 -0.00 0.03 41 1 -0.02 -0.01 0.01 -0.01 -0.00 -0.00 -0.05 -0.02 0.02 42 1 -0.02 0.01 0.01 -0.31 0.17 0.13 0.17 -0.08 -0.07 43 1 0.01 0.01 -0.01 -0.01 -0.01 0.01 0.00 -0.00 0.00 44 1 0.01 -0.00 -0.01 0.17 -0.03 -0.15 -0.04 -0.01 0.06 45 1 0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 46 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 47 1 0.01 0.01 -0.01 -0.01 -0.00 0.02 0.00 -0.00 0.00 48 1 -0.01 -0.00 -0.00 0.01 0.00 0.00 0.00 0.00 0.00 106 107 108 A A A Frequencies -- 1466.7065 1482.3948 1497.4257 Red. masses -- 3.3250 3.7678 1.2145 Frc consts -- 4.2143 4.8783 1.6045 IR Inten -- 18.9823 47.2359 7.5249 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 2 9 0.00 -0.00 0.00 -0.03 0.01 -0.05 0.00 -0.00 0.01 3 9 -0.00 -0.00 -0.00 0.02 -0.00 0.03 -0.00 0.00 -0.01 4 8 -0.00 0.00 -0.00 -0.01 0.01 0.00 -0.00 0.00 0.00 5 7 0.00 -0.00 -0.00 0.01 0.01 -0.02 0.01 0.00 -0.03 6 7 0.04 0.01 0.02 0.00 0.00 0.00 -0.01 -0.00 0.00 7 7 0.00 -0.00 0.00 0.01 -0.02 0.01 0.02 -0.02 0.01 8 7 -0.00 0.00 -0.00 0.00 0.01 -0.01 0.00 -0.00 -0.00 9 7 0.01 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 10 6 -0.00 -0.00 0.00 -0.00 -0.04 0.06 -0.00 -0.01 -0.01 11 6 0.00 -0.00 0.01 0.01 -0.00 -0.00 0.00 0.00 -0.00 12 6 -0.00 0.00 -0.00 -0.03 0.04 -0.02 -0.05 0.04 -0.04 13 6 0.00 0.00 0.00 0.02 0.03 -0.14 -0.00 -0.00 0.03 14 6 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.01 0.01 -0.00 15 6 -0.00 0.00 -0.01 -0.00 0.00 -0.00 0.01 0.00 -0.00 16 6 -0.00 -0.00 -0.00 0.21 0.00 0.20 -0.04 0.00 -0.04 17 6 0.00 0.00 -0.00 -0.14 -0.03 -0.00 0.03 0.00 0.00 18 6 -0.12 -0.02 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 19 6 0.00 0.00 0.00 -0.18 -0.04 0.01 0.03 0.01 -0.01 20 6 -0.00 -0.00 -0.00 0.18 0.02 0.06 -0.03 -0.00 -0.01 21 6 -0.00 -0.00 0.00 0.00 -0.01 0.01 -0.00 -0.00 0.00 22 6 0.04 0.01 -0.03 0.00 0.00 -0.00 -0.00 -0.00 -0.00 23 6 0.00 -0.00 0.00 -0.06 0.03 -0.19 0.01 -0.01 0.04 24 6 0.08 -0.00 0.08 0.00 0.00 -0.00 -0.00 0.00 -0.00 25 6 -0.00 0.00 0.00 -0.02 0.02 0.00 -0.03 0.02 0.01 26 6 0.20 0.06 -0.09 -0.00 -0.00 0.00 -0.00 -0.00 0.00 27 6 -0.17 -0.04 0.05 0.00 0.00 -0.00 0.00 0.00 -0.00 28 6 -0.19 -0.04 0.04 0.00 0.00 -0.00 0.00 0.00 -0.00 29 6 0.17 0.05 -0.08 -0.00 -0.00 0.00 -0.00 -0.00 0.00 30 6 0.04 -0.02 0.11 -0.00 0.00 -0.00 -0.00 0.00 -0.00 31 6 -0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 32 1 -0.04 -0.00 -0.03 -0.08 0.09 -0.02 0.01 -0.02 -0.01 33 1 0.00 -0.01 0.01 0.01 -0.18 0.31 0.02 -0.33 0.54 34 1 0.02 -0.00 0.00 0.41 -0.19 0.03 0.68 -0.09 0.16 35 1 -0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.05 0.12 0.02 36 1 -0.00 0.01 -0.00 0.02 -0.04 -0.01 0.03 -0.14 0.00 37 1 0.01 0.00 0.01 -0.03 -0.02 -0.03 -0.18 -0.06 0.02 38 1 0.00 0.00 -0.00 0.08 0.01 -0.13 -0.00 -0.00 -0.01 39 1 0.00 0.00 -0.00 0.07 -0.03 0.23 -0.02 0.01 -0.04 40 1 -0.00 0.00 -0.00 0.08 -0.04 0.30 -0.01 0.01 -0.05 41 1 0.00 0.00 -0.00 -0.38 -0.12 0.24 0.07 0.02 -0.04 42 1 -0.00 0.00 0.00 -0.04 0.02 0.01 -0.03 0.03 0.01 43 1 -0.10 -0.03 0.08 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 44 1 0.00 0.00 -0.00 0.02 0.00 -0.02 0.03 -0.00 -0.03 45 1 -0.50 -0.05 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.07 0.09 -0.35 -0.00 -0.00 0.00 -0.00 -0.00 0.00 47 1 0.04 0.08 -0.34 -0.00 -0.00 0.00 -0.00 -0.00 0.00 48 1 -0.46 -0.05 -0.16 0.00 0.00 0.00 0.00 -0.00 0.00 109 110 111 A A A Frequencies -- 1498.8354 1503.5619 1524.1553 Red. masses -- 1.0503 1.0725 4.5431 Frc consts -- 1.3902 1.4285 6.2182 IR Inten -- 9.2101 8.0271 24.5814 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 2 9 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 3 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 4 8 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.01 -0.01 5 7 0.00 0.00 -0.01 0.01 -0.01 -0.01 0.30 -0.17 -0.13 6 7 0.01 0.00 -0.00 0.01 0.00 -0.01 -0.00 0.00 0.00 7 7 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.15 0.10 0.05 8 7 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.03 0.07 -0.05 9 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 10 6 -0.00 -0.01 -0.00 0.01 -0.01 0.00 -0.02 0.03 -0.01 11 6 -0.02 -0.02 0.00 -0.03 0.02 -0.02 0.01 -0.01 0.00 12 6 -0.01 0.01 -0.01 -0.01 0.01 -0.00 -0.09 0.07 0.05 13 6 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 14 6 -0.03 -0.03 0.02 -0.04 0.03 -0.02 0.00 -0.00 0.00 15 6 -0.01 -0.00 0.01 -0.01 -0.01 0.01 0.00 -0.00 -0.00 16 6 -0.01 0.00 -0.01 -0.01 -0.00 -0.00 0.00 0.00 -0.00 17 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.01 0.00 0.00 18 6 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 0.01 19 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 20 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 21 6 -0.00 -0.00 0.00 -0.01 0.00 0.01 -0.17 0.04 0.14 22 6 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 -0.01 23 6 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.01 -0.00 0.00 24 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 25 6 -0.01 0.01 0.00 0.00 -0.00 -0.00 0.15 -0.10 -0.05 26 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 27 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 28 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 29 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 30 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 31 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 32 1 0.02 0.04 0.08 0.09 -0.04 0.06 -0.04 0.04 -0.00 33 1 0.00 -0.07 0.13 -0.00 -0.02 0.05 -0.17 0.37 -0.07 34 1 0.16 -0.03 0.03 0.07 -0.04 0.00 0.18 -0.37 -0.06 35 1 -0.07 -0.32 -0.20 0.54 -0.32 0.30 -0.07 0.05 -0.04 36 1 -0.01 0.59 -0.20 -0.21 -0.11 0.44 0.03 0.02 -0.06 37 1 0.57 0.24 0.10 0.26 0.01 -0.41 -0.03 0.01 0.08 38 1 0.02 0.00 -0.03 0.03 0.00 -0.05 -0.12 -0.02 0.19 39 1 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.02 -0.00 -0.02 40 1 -0.00 0.00 -0.01 0.00 0.00 -0.00 -0.01 -0.00 -0.01 41 1 0.01 0.00 -0.01 0.01 0.00 -0.00 -0.02 -0.00 -0.00 42 1 -0.01 0.01 0.00 0.00 -0.01 0.01 0.08 -0.23 0.16 43 1 0.01 0.00 -0.00 0.01 0.00 -0.00 -0.01 -0.00 0.00 44 1 0.01 -0.00 -0.01 -0.01 0.00 0.01 -0.36 0.10 0.26 45 1 0.01 0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 46 1 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 -0.00 0.01 47 1 0.01 0.00 -0.01 0.01 0.00 -0.01 -0.00 -0.00 0.01 48 1 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 112 113 114 A A A Frequencies -- 1533.1542 1556.3610 1587.8019 Red. masses -- 3.4798 3.6792 4.2820 Frc consts -- 4.8192 5.2508 6.3605 IR Inten -- 2.0939 170.0825 59.7657 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 2 9 0.00 -0.00 0.00 0.01 0.01 -0.02 0.00 -0.00 -0.00 3 9 0.00 0.00 0.00 -0.05 -0.01 -0.01 -0.00 -0.00 -0.00 4 8 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 5 7 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.01 0.01 -0.00 6 7 -0.05 -0.01 0.01 0.00 0.00 -0.00 -0.08 -0.02 0.04 7 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.01 0.00 8 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.00 9 7 0.02 0.01 -0.01 0.00 0.00 -0.00 -0.03 -0.01 0.01 10 6 -0.00 0.00 0.00 -0.04 -0.01 -0.01 -0.00 0.00 -0.00 11 6 -0.03 -0.01 -0.01 0.00 0.00 -0.00 -0.03 -0.01 -0.01 12 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 13 6 -0.00 -0.00 0.00 0.21 0.04 0.03 0.00 -0.00 0.00 14 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 15 6 0.11 0.02 -0.01 -0.00 -0.00 0.00 0.17 0.04 -0.04 16 6 0.00 0.00 -0.00 -0.11 -0.05 0.14 -0.00 -0.00 0.00 17 6 0.00 0.00 0.00 -0.13 0.01 -0.17 -0.00 0.00 -0.00 18 6 -0.11 -0.06 0.24 -0.00 -0.00 0.00 -0.19 -0.07 0.20 19 6 0.00 -0.00 0.00 -0.09 0.01 -0.15 -0.00 0.00 -0.00 20 6 0.00 0.00 -0.00 -0.10 -0.04 0.10 -0.00 -0.00 0.00 21 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.02 -0.02 0.00 22 6 0.07 0.04 -0.20 0.00 0.00 -0.00 0.06 0.03 -0.15 23 6 -0.00 -0.00 -0.00 0.23 0.03 0.06 0.00 -0.00 0.00 24 6 -0.05 -0.01 0.01 -0.00 -0.00 0.00 0.20 0.06 -0.10 25 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.02 -0.01 -0.01 26 6 0.08 0.01 0.05 0.00 -0.00 0.00 -0.10 -0.01 -0.05 27 6 0.08 0.05 -0.15 0.00 0.00 -0.00 0.00 -0.02 0.09 28 6 0.04 0.03 -0.09 0.00 0.00 -0.00 -0.06 -0.04 0.13 29 6 0.09 -0.00 0.09 0.00 0.00 0.00 -0.15 -0.02 -0.02 30 6 -0.14 -0.03 0.01 -0.00 -0.00 -0.00 0.14 0.04 -0.08 31 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 32 1 -0.04 0.00 -0.02 -0.01 0.02 0.00 -0.08 0.00 -0.04 33 1 0.00 -0.01 -0.00 -0.02 0.05 0.01 0.01 -0.01 -0.00 34 1 -0.00 0.01 0.00 -0.01 -0.02 -0.01 0.00 -0.00 0.00 35 1 0.05 -0.04 0.02 -0.01 0.01 -0.01 0.03 -0.01 0.01 36 1 -0.03 0.05 0.04 0.01 -0.01 -0.01 -0.02 0.04 0.04 37 1 0.06 0.02 -0.01 -0.01 -0.00 0.00 0.03 0.01 -0.00 38 1 -0.00 -0.00 0.00 -0.01 -0.00 -0.01 -0.01 -0.00 0.01 39 1 -0.01 -0.00 -0.01 0.44 0.02 0.37 0.00 -0.00 0.00 40 1 -0.00 -0.00 -0.00 0.37 0.02 0.26 0.00 0.00 0.00 41 1 -0.01 -0.00 -0.00 0.45 0.09 -0.03 0.00 0.00 -0.00 42 1 -0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.04 0.03 0.00 43 1 -0.28 -0.07 0.05 -0.00 0.00 -0.00 -0.25 -0.06 0.07 44 1 0.01 -0.00 -0.00 -0.01 0.00 0.01 -0.04 0.01 0.03 45 1 -0.30 -0.06 0.03 -0.00 -0.00 0.00 0.42 0.08 -0.02 46 1 -0.28 -0.13 0.39 -0.00 -0.00 0.01 0.23 0.09 -0.23 47 1 -0.25 -0.12 0.33 -0.00 -0.00 0.01 0.24 0.11 -0.29 48 1 -0.38 -0.08 0.06 -0.01 -0.00 0.00 0.39 0.07 0.02 115 116 117 A A A Frequencies -- 1589.8824 1592.2033 1636.6355 Red. masses -- 4.2857 8.6676 7.3894 Frc consts -- 6.3827 12.9463 11.6617 IR Inten -- 105.9876 24.2379 0.0578 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 2 9 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 3 9 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 4 8 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 5 7 0.12 -0.13 0.02 0.02 -0.02 0.00 -0.00 -0.00 0.00 6 7 0.02 0.01 -0.01 -0.35 -0.10 0.19 -0.08 -0.03 0.06 7 7 0.11 -0.06 -0.05 0.02 -0.01 -0.01 0.00 0.00 -0.00 8 7 0.13 -0.13 0.01 0.02 -0.02 0.00 0.00 -0.00 0.00 9 7 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 -0.01 10 6 -0.00 0.00 0.00 -0.01 0.01 0.00 -0.00 0.00 0.00 11 6 0.01 -0.00 0.00 -0.10 -0.02 -0.01 -0.02 -0.01 0.00 12 6 -0.01 0.02 -0.01 -0.00 0.01 -0.00 0.00 0.00 0.00 13 6 0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 14 6 -0.00 0.00 -0.00 0.00 -0.01 -0.01 0.00 -0.00 -0.00 15 6 -0.02 -0.01 0.01 0.53 0.13 -0.17 0.12 0.03 -0.05 16 6 0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 17 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 18 6 -0.02 -0.01 0.03 0.09 0.05 -0.21 0.00 0.03 -0.15 19 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 20 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 21 6 -0.23 0.24 -0.03 -0.03 0.03 -0.00 -0.00 0.00 -0.00 22 6 0.01 0.01 -0.02 -0.07 -0.04 0.17 -0.01 -0.01 0.08 23 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 24 6 0.02 0.01 -0.01 -0.10 -0.01 -0.03 0.16 -0.05 0.36 25 6 -0.24 0.14 0.10 -0.03 0.02 0.01 -0.00 0.00 0.00 26 6 -0.02 -0.00 -0.01 0.11 0.01 0.05 -0.17 0.00 -0.17 27 6 0.00 -0.00 0.00 0.00 -0.01 0.05 -0.01 0.05 -0.25 28 6 -0.00 -0.00 0.02 -0.01 0.02 -0.11 -0.01 -0.06 0.25 29 6 -0.01 -0.00 0.00 -0.05 0.00 -0.05 0.18 0.00 0.15 30 6 0.01 0.01 -0.02 0.04 -0.02 0.14 -0.15 0.04 -0.31 31 6 0.00 -0.00 0.00 -0.01 0.00 -0.01 0.01 -0.00 0.02 32 1 0.01 0.00 0.01 -0.32 0.02 -0.18 -0.08 0.00 -0.05 33 1 -0.04 0.14 -0.07 0.00 0.00 -0.02 0.00 -0.00 -0.00 34 1 -0.13 0.07 -0.03 -0.03 0.02 -0.01 -0.00 0.00 -0.00 35 1 -0.00 0.00 -0.00 0.06 -0.04 0.03 0.01 -0.00 0.01 36 1 0.00 -0.00 -0.01 -0.06 0.10 0.10 -0.01 0.02 0.02 37 1 -0.00 0.00 0.01 0.09 0.02 -0.00 0.01 0.00 -0.00 38 1 0.01 0.01 -0.02 -0.02 -0.00 0.03 -0.00 -0.00 0.01 39 1 0.00 -0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 40 1 0.00 -0.00 0.00 0.01 -0.00 0.01 0.00 -0.00 0.00 41 1 0.00 0.00 0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 42 1 0.46 -0.37 -0.06 0.07 -0.05 -0.01 0.00 -0.00 -0.00 43 1 -0.03 -0.01 0.00 0.15 0.03 0.02 0.04 0.00 0.06 44 1 0.44 -0.14 -0.31 0.06 -0.02 -0.04 0.00 -0.00 -0.00 45 1 0.05 0.01 -0.00 -0.28 -0.05 0.02 0.25 0.08 -0.16 46 1 0.02 0.01 -0.02 0.04 0.01 -0.01 -0.27 -0.08 0.12 47 1 0.03 0.01 -0.03 -0.14 -0.04 0.07 0.29 0.09 -0.17 48 1 0.03 0.00 0.01 0.04 0.02 -0.05 -0.27 -0.08 0.13 118 119 120 A A A Frequencies -- 1674.1588 1688.5257 1700.6646 Red. masses -- 8.7167 6.0879 7.8529 Frc consts -- 14.3944 10.2267 13.3819 IR Inten -- 82.8237 167.5714 161.7567 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 2 9 0.01 0.00 -0.02 0.00 0.00 0.00 -0.02 -0.00 -0.00 3 9 0.01 0.00 -0.02 -0.00 0.00 -0.00 -0.02 -0.00 -0.00 4 8 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 5 7 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 6 7 0.00 0.00 -0.00 0.02 0.01 -0.01 0.00 0.00 0.00 7 7 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 8 7 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 9 7 0.00 0.00 -0.00 -0.01 -0.00 0.01 -0.00 -0.00 0.00 10 6 -0.00 -0.01 0.05 -0.00 -0.00 0.00 0.02 0.00 0.01 11 6 0.01 -0.00 -0.00 0.01 0.00 0.00 0.01 -0.01 0.00 12 6 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 13 6 0.07 0.09 -0.37 0.00 0.00 -0.00 -0.23 -0.04 -0.04 14 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 15 6 -0.00 -0.00 -0.00 -0.04 -0.01 0.01 -0.00 0.00 -0.00 16 6 -0.14 -0.07 0.22 -0.00 -0.00 0.00 0.38 0.07 0.00 17 6 0.09 -0.04 0.26 -0.00 -0.00 -0.00 0.29 0.02 0.16 18 6 0.00 0.00 0.00 0.04 0.01 -0.01 0.00 0.00 -0.00 19 6 -0.06 0.05 -0.29 0.00 0.00 0.00 -0.32 -0.03 -0.17 20 6 0.14 0.07 -0.23 0.00 0.00 -0.00 -0.34 -0.07 0.03 21 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 22 6 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 0.00 23 6 -0.09 -0.11 0.45 -0.00 -0.00 0.00 0.23 0.04 0.02 24 6 0.00 0.00 -0.00 -0.19 -0.05 0.07 -0.00 -0.00 0.00 25 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 26 6 -0.00 -0.00 0.00 0.31 0.07 -0.05 0.00 0.00 -0.00 27 6 -0.00 -0.00 0.00 0.23 0.08 -0.19 0.00 0.00 -0.00 28 6 0.00 0.00 -0.00 -0.22 -0.08 0.18 -0.00 -0.00 0.00 29 6 0.00 0.00 -0.00 -0.30 -0.06 0.05 -0.00 -0.00 0.00 30 6 -0.00 -0.00 0.00 0.16 0.04 -0.06 0.00 0.00 -0.00 31 6 0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 32 1 -0.02 0.04 -0.00 0.02 0.00 0.01 -0.03 0.02 -0.01 33 1 -0.00 0.04 -0.01 0.00 -0.00 0.00 0.01 -0.01 -0.03 34 1 -0.04 -0.04 -0.04 0.00 -0.00 0.00 -0.02 -0.01 -0.01 35 1 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 36 1 0.00 0.00 -0.00 0.00 -0.01 -0.01 -0.00 0.01 0.00 37 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.01 0.00 38 1 0.02 0.00 -0.02 0.00 0.00 -0.00 -0.01 0.00 0.01 39 1 -0.31 -0.05 -0.11 0.00 0.00 0.00 -0.17 0.02 -0.30 40 1 0.31 0.06 0.01 -0.00 0.00 -0.00 0.18 -0.03 0.32 41 1 -0.25 -0.02 -0.15 -0.00 -0.00 0.00 0.30 0.09 -0.16 42 1 0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 43 1 0.00 -0.00 -0.00 0.01 0.00 -0.02 0.00 -0.00 -0.00 44 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 45 1 0.00 0.00 0.00 -0.37 -0.04 -0.11 -0.00 -0.00 -0.00 46 1 0.00 0.00 -0.00 -0.10 -0.09 0.34 -0.00 -0.00 0.00 47 1 -0.00 -0.00 0.00 0.10 0.09 -0.33 0.00 0.00 -0.00 48 1 -0.00 -0.00 -0.00 0.34 0.04 0.11 0.00 0.00 0.00 121 122 123 A A A Frequencies -- 2374.4967 3099.7940 3129.3397 Red. masses -- 12.6817 1.0353 1.0841 Frc consts -- 42.1280 5.8609 6.2547 IR Inten -- 235.6763 27.7529 7.0452 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 2 9 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 3 9 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 4 8 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 5 7 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 6 7 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 7 7 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 8 7 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 9 7 -0.51 -0.14 0.24 -0.00 -0.00 0.00 0.00 0.00 -0.00 10 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 11 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.05 0.03 -0.06 12 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 13 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 14 6 0.00 -0.00 -0.00 -0.00 -0.04 -0.03 -0.01 -0.01 0.01 15 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 16 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 17 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 18 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 19 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 21 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 22 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 23 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 24 6 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 25 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 26 6 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 27 6 0.01 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 28 6 -0.01 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 29 6 -0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 30 6 -0.10 -0.03 0.05 -0.00 -0.00 0.00 0.00 0.00 -0.00 31 6 0.70 0.20 -0.33 0.00 0.00 -0.00 -0.00 -0.00 0.00 32 1 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.60 -0.40 0.68 33 1 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.02 -0.01 -0.00 34 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 -0.02 35 1 -0.00 0.00 -0.00 -0.30 -0.20 0.33 0.05 0.04 -0.06 36 1 -0.00 0.00 0.00 0.56 0.07 0.25 0.02 -0.00 0.01 37 1 0.00 -0.00 0.00 -0.22 0.54 -0.18 -0.02 0.04 -0.01 38 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 39 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 40 1 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 41 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 42 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 43 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 44 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 45 1 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 46 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 47 1 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 48 1 0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 124 125 126 A A A Frequencies -- 3133.1404 3180.9890 3201.9913 Red. masses -- 1.0640 1.1035 1.1027 Frc consts -- 6.1538 6.5787 6.6611 IR Inten -- 28.6217 31.4315 14.5016 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 2 9 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 3 9 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 5 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 6 7 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 7 7 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 8 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 9 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 10 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 11 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 0.00 -0.01 12 6 -0.06 -0.01 -0.04 0.00 0.00 0.00 -0.00 -0.00 0.00 13 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 14 6 -0.00 -0.00 0.00 0.07 -0.05 0.04 0.06 0.05 -0.04 15 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 16 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 17 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 18 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 19 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 21 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 22 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 23 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 24 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 25 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 26 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 27 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 29 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 30 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 31 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 32 1 -0.02 -0.01 0.02 0.01 0.01 -0.01 -0.06 -0.04 0.07 33 1 0.85 0.25 0.06 -0.00 -0.00 -0.00 0.01 0.00 0.00 34 1 -0.14 -0.18 0.38 0.00 0.00 -0.00 0.00 0.01 -0.01 35 1 0.00 0.00 -0.00 0.03 0.00 -0.01 -0.54 -0.34 0.59 36 1 -0.00 -0.00 -0.00 -0.62 -0.09 -0.28 -0.32 -0.04 -0.16 37 1 -0.00 0.00 -0.00 -0.24 0.64 -0.20 0.12 -0.28 0.09 38 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 39 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 40 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 41 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 42 1 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 43 1 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 44 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 45 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 46 1 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 47 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 48 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 127 128 129 A A A Frequencies -- 3216.2107 3243.7318 3251.3214 Red. masses -- 1.1027 1.0888 1.0904 Frc consts -- 6.7202 6.7495 6.7916 IR Inten -- 0.7517 8.5634 4.0106 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 2 9 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 3 9 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 4 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 5 7 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 6 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 7 7 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 8 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 9 7 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 10 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 11 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 12 6 0.06 0.04 -0.06 0.00 0.00 -0.00 -0.00 -0.00 -0.00 13 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 14 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 15 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 16 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 17 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 19 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 20 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 21 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 22 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 23 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 24 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 25 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 26 6 -0.00 -0.00 0.00 0.00 0.02 -0.07 -0.00 -0.00 0.00 27 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.02 0.00 0.02 28 6 -0.00 -0.00 -0.00 0.03 0.00 0.02 -0.00 -0.00 -0.00 29 6 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 0.02 -0.08 30 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 31 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 32 1 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 33 1 -0.41 -0.12 -0.04 -0.00 -0.00 -0.00 0.00 0.00 0.00 34 1 -0.27 -0.36 0.77 -0.00 -0.00 0.00 -0.00 -0.00 0.00 35 1 -0.01 -0.01 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 36 1 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 37 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 38 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 39 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 40 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 41 1 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 42 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 43 1 0.00 -0.00 0.00 -0.03 -0.00 -0.04 0.00 0.00 0.00 44 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 45 1 0.00 0.00 -0.00 -0.03 -0.19 0.85 0.00 0.01 -0.06 46 1 -0.00 -0.00 -0.00 -0.02 -0.00 -0.02 -0.30 -0.01 -0.20 47 1 0.00 0.00 0.00 -0.39 -0.01 -0.27 0.04 0.00 0.03 48 1 0.00 -0.00 -0.00 -0.00 -0.02 0.07 -0.04 -0.20 0.90 130 131 132 A A A Frequencies -- 3259.4245 3260.2534 3269.7591 Red. masses -- 1.0884 1.0961 1.0944 Frc consts -- 6.8130 6.8641 6.8939 IR Inten -- 0.1668 7.1667 1.2945 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 2 9 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 3 9 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 4 8 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 5 7 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 6 7 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 7 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 8 7 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 9 7 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 10 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 11 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 12 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 13 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 14 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 15 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 16 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 17 6 -0.04 -0.02 0.05 0.00 0.00 -0.00 -0.00 -0.00 0.00 18 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 19 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 20 6 -0.01 0.01 -0.05 -0.00 0.00 -0.00 0.00 -0.00 0.00 21 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 22 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 23 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 25 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 26 6 0.00 0.00 -0.00 0.00 0.01 -0.04 0.00 -0.00 0.00 27 6 0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.07 -0.00 -0.04 28 6 -0.00 -0.00 -0.00 -0.07 -0.00 -0.04 0.00 0.00 0.00 29 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.03 30 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 32 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 33 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 34 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 35 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 36 1 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 37 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 38 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 39 1 0.51 0.21 -0.53 -0.00 -0.00 0.00 0.00 0.00 -0.00 40 1 0.03 0.01 -0.03 0.00 0.00 -0.00 -0.00 -0.00 0.00 41 1 0.19 -0.08 0.60 0.00 -0.00 0.00 -0.00 0.00 -0.00 42 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 43 1 -0.00 -0.00 -0.00 -0.02 -0.00 -0.03 0.00 0.00 0.00 44 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 45 1 -0.00 -0.00 0.00 -0.02 -0.11 0.46 0.00 0.01 -0.03 46 1 -0.00 -0.00 -0.00 0.06 0.00 0.04 0.77 0.03 0.51 47 1 0.00 0.00 0.00 0.72 0.03 0.49 -0.05 -0.00 -0.04 48 1 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.02 -0.08 0.35 133 134 135 A A A Frequencies -- 3270.7463 3277.9821 3306.2460 Red. masses -- 1.0958 1.0943 1.0965 Frc consts -- 6.9065 6.9276 7.0619 IR Inten -- 4.1638 1.2336 3.3809 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 2 9 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 3 9 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 4 8 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 5 7 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 6 7 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 7 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 8 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 9 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 10 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 11 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 12 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 13 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 14 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 15 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 16 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 17 6 0.04 0.02 -0.04 -0.00 -0.00 0.00 0.00 0.00 -0.00 18 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 19 6 0.00 0.00 -0.00 0.06 0.02 -0.06 0.00 0.00 -0.00 20 6 -0.02 0.01 -0.06 -0.00 0.00 -0.00 0.00 -0.00 0.00 21 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 -0.02 0.03 22 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 23 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 25 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.06 0.06 26 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 27 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 28 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 29 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 30 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 31 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 32 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 33 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 34 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 35 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 36 1 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 37 1 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 38 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 39 1 -0.43 -0.17 0.44 0.03 0.01 -0.03 -0.00 -0.00 0.00 40 1 -0.01 -0.00 0.01 -0.66 -0.27 0.70 -0.00 -0.00 0.00 41 1 0.23 -0.10 0.72 0.01 -0.00 0.02 -0.00 0.00 -0.00 42 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.15 0.19 -0.38 43 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.10 0.63 -0.62 45 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 46 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 47 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 136 137 138 A A A Frequencies -- 3310.8897 3313.1301 3683.0794 Red. masses -- 1.1017 1.0954 1.0667 Frc consts -- 7.1156 7.0841 8.5251 IR Inten -- 2.5095 5.9282 349.1789 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 2 9 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 3 9 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.06 0.01 5 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 6 7 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 7 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 8 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 9 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 10 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 11 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 12 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 13 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 14 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 15 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 16 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 17 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 18 6 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 19 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 20 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 21 6 0.03 0.03 -0.07 -0.00 -0.00 0.00 -0.00 0.00 0.00 22 6 -0.00 0.00 -0.00 -0.05 -0.00 -0.07 -0.00 -0.00 -0.00 23 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 24 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 25 6 0.00 -0.03 0.03 -0.00 0.00 -0.00 0.00 -0.00 0.00 26 6 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 27 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 28 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 29 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 30 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 31 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 32 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 33 1 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 35 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 36 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 37 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 38 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.23 0.96 -0.12 39 1 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 40 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 41 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 42 1 -0.31 -0.37 0.75 0.00 0.00 -0.00 -0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.63 0.02 0.77 -0.00 -0.00 0.00 44 1 -0.05 0.31 -0.31 0.00 -0.00 0.00 -0.00 0.00 -0.00 45 1 -0.00 -0.00 0.00 -0.00 -0.01 0.06 0.00 0.00 -0.00 46 1 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 48 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 9 and mass 18.99840 Atom 3 has atomic number 9 and mass 18.99840 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 7 and mass 14.00307 Atom 6 has atomic number 7 and mass 14.00307 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 7 and mass 14.00307 Atom 9 has atomic number 7 and mass 14.00307 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 6 and mass 12.00000 Atom 24 has atomic number 6 and mass 12.00000 Atom 25 has atomic number 6 and mass 12.00000 Atom 26 has atomic number 6 and mass 12.00000 Atom 27 has atomic number 6 and mass 12.00000 Atom 28 has atomic number 6 and mass 12.00000 Atom 29 has atomic number 6 and mass 12.00000 Atom 30 has atomic number 6 and mass 12.00000 Atom 31 has atomic number 6 and mass 12.00000 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 1 and mass 1.00783 Atom 34 has atomic number 1 and mass 1.00783 Atom 35 has atomic number 1 and mass 1.00783 Atom 36 has atomic number 1 and mass 1.00783 Atom 37 has atomic number 1 and mass 1.00783 Atom 38 has atomic number 1 and mass 1.00783 Atom 39 has atomic number 1 and mass 1.00783 Atom 40 has atomic number 1 and mass 1.00783 Atom 41 has atomic number 1 and mass 1.00783 Atom 42 has atomic number 1 and mass 1.00783 Atom 43 has atomic number 1 and mass 1.00783 Atom 44 has atomic number 1 and mass 1.00783 Atom 45 has atomic number 1 and mass 1.00783 Atom 46 has atomic number 1 and mass 1.00783 Atom 47 has atomic number 1 and mass 1.00783 Atom 48 has atomic number 1 and mass 1.00783 Molecular mass: 437.11219 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 6221.32343******************** X 0.99930 0.03710 0.00378 Y -0.03463 0.88564 0.46307 Z 0.01383 -0.46288 0.88631 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01392 0.00298 0.00289 Rotational constants (GHZ): 0.29009 0.06203 0.06032 Zero-point vibrational energy 950829.8 (Joules/Mol) 227.25377 (Kcal/Mol) Warning -- explicit consideration of 43 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 17.04 22.38 33.36 52.78 60.85 (Kelvin) 75.40 80.27 100.69 106.55 131.66 174.79 198.57 206.23 229.46 270.07 286.86 298.35 319.03 344.55 347.73 401.61 409.21 415.03 440.45 456.62 489.78 527.61 565.27 581.61 586.98 618.13 642.84 675.89 691.73 745.37 761.98 777.01 817.11 819.94 824.19 843.74 884.19 886.79 907.98 921.40 946.17 972.55 996.29 1005.29 1034.02 1040.97 1066.92 1088.91 1118.79 1126.50 1129.08 1130.41 1208.39 1219.54 1231.23 1261.42 1262.64 1267.51 1317.55 1336.87 1342.86 1404.26 1410.79 1419.29 1424.29 1433.90 1448.80 1463.97 1494.04 1503.09 1520.12 1549.33 1565.41 1617.14 1635.93 1647.24 1658.41 1688.76 1704.57 1712.37 1741.94 1747.92 1788.23 1795.02 1799.36 1825.68 1842.86 1913.67 1916.79 1927.15 1935.19 1947.30 1961.03 1985.73 1988.08 1995.53 2023.28 2027.61 2041.67 2064.28 2110.26 2132.84 2154.46 2156.49 2163.29 2192.92 2205.87 2239.26 2284.49 2287.49 2290.83 2354.75 2408.74 2429.41 2446.88 3416.37 4459.91 4502.42 4507.89 4576.73 4606.95 4627.41 4667.01 4677.93 4689.58 4690.78 4704.45 4705.87 4716.29 4756.95 4763.63 4766.86 5299.13 Zero-point correction= 0.362152 (Hartree/Particle) Thermal correction to Energy= 0.388509 Thermal correction to Enthalpy= 0.389453 Thermal correction to Gibbs Free Energy= 0.301692 Sum of electronic and zero-point Energies= -1797.197120 Sum of electronic and thermal Energies= -1797.170763 Sum of electronic and thermal Enthalpies= -1797.169819 Sum of electronic and thermal Free Energies= -1797.257580 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 243.793 100.933 184.708 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.115 Rotational 0.889 2.981 36.936 Vibrational 242.016 94.972 103.657 Vibration 1 0.593 1.987 7.675 Vibration 2 0.593 1.986 7.134 Vibration 3 0.593 1.985 6.341 Vibration 4 0.594 1.982 5.431 Vibration 5 0.595 1.980 5.149 Vibration 6 0.596 1.977 4.725 Vibration 7 0.596 1.975 4.601 Vibration 8 0.598 1.968 4.154 Vibration 9 0.599 1.966 4.043 Vibration 10 0.602 1.955 3.628 Vibration 11 0.609 1.931 3.077 Vibration 12 0.614 1.915 2.831 Vibration 13 0.616 1.910 2.759 Vibration 14 0.621 1.892 2.556 Vibration 15 0.632 1.857 2.250 Vibration 16 0.637 1.841 2.139 Vibration 17 0.641 1.829 2.067 Vibration 18 0.648 1.808 1.945 Vibration 19 0.657 1.780 1.807 Vibration 20 0.658 1.776 1.790 Vibration 21 0.679 1.712 1.539 Vibration 22 0.683 1.703 1.507 Vibration 23 0.685 1.695 1.483 Vibration 24 0.697 1.662 1.383 Vibration 25 0.704 1.640 1.324 Vibration 26 0.720 1.595 1.210 Vibration 27 0.740 1.541 1.094 Vibration 28 0.760 1.485 0.989 Vibration 29 0.769 1.461 0.947 Vibration 30 0.773 1.453 0.934 Vibration 31 0.791 1.406 0.860 Vibration 32 0.806 1.368 0.806 Vibration 33 0.827 1.317 0.738 Vibration 34 0.837 1.293 0.708 Vibration 35 0.873 1.210 0.614 Vibration 36 0.885 1.184 0.588 Vibration 37 0.895 1.162 0.565 Vibration 38 0.924 1.101 0.508 Vibration 39 0.926 1.096 0.504 Vibration 40 0.929 1.090 0.499 Vibration 41 0.944 1.061 0.474 Vibration 42 0.974 1.001 0.425 Vibration 43 0.976 0.997 0.422 Q Log10(Q) Ln(Q) Total Bot 0.170319-138 -138.768736 -319.526824 Total V=0 0.644829D+28 27.809445 64.033613 Vib (Bot) 0.179982-154 -154.744770 -356.313000 Vib (Bot) 1 0.174962D+02 1.242943 2.861981 Vib (Bot) 2 0.133210D+02 1.124538 2.589345 Vib (Bot) 3 0.893288D+01 0.950992 2.189739 Vib (Bot) 4 0.564164D+01 0.751406 1.730175 Vib (Bot) 5 0.489109D+01 0.689405 1.587415 Vib (Bot) 6 0.394393D+01 0.595929 1.372177 Vib (Bot) 7 0.370317D+01 0.568574 1.309190 Vib (Bot) 8 0.294699D+01 0.469379 1.080785 Vib (Bot) 9 0.278345D+01 0.444584 1.023691 Vib (Bot) 10 0.224624D+01 0.351456 0.809257 Vib (Bot) 11 0.168154D+01 0.225707 0.519709 Vib (Bot) 12 0.147410D+01 0.168528 0.388049 Vib (Bot) 13 0.141729D+01 0.151459 0.348748 Vib (Bot) 14 0.126781D+01 0.103055 0.237292 Vib (Bot) 15 0.106713D+01 0.028217 0.064971 Vib (Bot) 16 0.100034D+01 0.000149 0.000343 Vib (Bot) 17 0.958833D+00 -0.018257 -0.042039 Vib (Bot) 18 0.891401D+00 -0.049927 -0.114961 Vib (Bot) 19 0.818990D+00 -0.086721 -0.199683 Vib (Bot) 20 0.810676D+00 -0.091153 -0.209887 Vib (Bot) 21 0.689096D+00 -0.161720 -0.372375 Vib (Bot) 22 0.674407D+00 -0.171078 -0.393922 Vib (Bot) 23 0.663505D+00 -0.178156 -0.410219 Vib (Bot) 24 0.619075D+00 -0.208257 -0.479529 Vib (Bot) 25 0.593247D+00 -0.226765 -0.522145 Vib (Bot) 26 0.545328D+00 -0.263342 -0.606367 Vib (Bot) 27 0.497586D+00 -0.303132 -0.697987 Vib (Bot) 28 0.456010D+00 -0.341025 -0.785240 Vib (Bot) 29 0.439543D+00 -0.356999 -0.822020 Vib (Bot) 30 0.434323D+00 -0.362188 -0.833968 Vib (Bot) 31 0.405683D+00 -0.391814 -0.902184 Vib (Bot) 32 0.384811D+00 -0.414752 -0.955003 Vib (Bot) 33 0.359132D+00 -0.444745 -1.024064 Vib (Bot) 34 0.347634D+00 -0.458878 -1.056606 Vib (Bot) 35 0.312128D+00 -0.505668 -1.164343 Vib (Bot) 36 0.302090D+00 -0.519864 -1.197031 Vib (Bot) 37 0.293359D+00 -0.532601 -1.226358 Vib (Bot) 38 0.271553D+00 -0.566145 -1.303598 Vib (Bot) 39 0.270095D+00 -0.568484 -1.308983 Vib (Bot) 40 0.267918D+00 -0.571998 -1.317074 Vib (Bot) 41 0.258173D+00 -0.588089 -1.354125 Vib (Bot) 42 0.239337D+00 -0.620990 -1.429882 Vib (Bot) 43 0.238183D+00 -0.623090 -1.434717 Vib (V=0) 0.681414D+12 11.833411 27.247436 Vib (V=0) 1 0.180033D+02 1.255352 2.890555 Vib (V=0) 2 0.138304D+02 1.140836 2.626871 Vib (V=0) 3 0.944687D+01 0.975288 2.245683 Vib (V=0) 4 0.616376D+01 0.789845 1.818686 Vib (V=0) 5 0.541658D+01 0.733725 1.689464 Vib (V=0) 6 0.447550D+01 0.650841 1.498617 Vib (V=0) 7 0.423678D+01 0.627036 1.443803 Vib (V=0) 8 0.348911D+01 0.542714 1.249646 Vib (V=0) 9 0.332800D+01 0.522184 1.202372 Vib (V=0) 10 0.280121D+01 0.447346 1.030053 Vib (V=0) 11 0.225430D+01 0.353012 0.812840 Vib (V=0) 12 0.205659D+01 0.313148 0.721050 Vib (V=0) 13 0.200290D+01 0.301660 0.694597 Vib (V=0) 14 0.186284D+01 0.270177 0.622105 Vib (V=0) 15 0.167846D+01 0.224910 0.517875 Vib (V=0) 16 0.161834D+01 0.209070 0.481402 Vib (V=0) 17 0.158137D+01 0.199033 0.458291 Vib (V=0) 18 0.152205D+01 0.182430 0.420061 Vib (V=0) 19 0.145955D+01 0.164220 0.378131 Vib (V=0) 20 0.145247D+01 0.162107 0.373264 Vib (V=0) 21 0.135138D+01 0.130778 0.301129 Vib (V=0) 22 0.133954D+01 0.126955 0.292325 Vib (V=0) 23 0.133081D+01 0.124115 0.285785 Vib (V=0) 24 0.129577D+01 0.112529 0.259107 Vib (V=0) 25 0.127585D+01 0.105799 0.243612 Vib (V=0) 26 0.123985D+01 0.093370 0.214993 Vib (V=0) 27 0.120540D+01 0.081132 0.186813 Vib (V=0) 28 0.117672D+01 0.070672 0.162728 Vib (V=0) 29 0.116573D+01 0.066598 0.153349 Vib (V=0) 30 0.116230D+01 0.065317 0.150397 Vib (V=0) 31 0.114388D+01 0.058380 0.134424 Vib (V=0) 32 0.113094D+01 0.053438 0.123045 Vib (V=0) 33 0.111561D+01 0.047513 0.109402 Vib (V=0) 34 0.110897D+01 0.044921 0.103435 Vib (V=0) 35 0.108943D+01 0.037198 0.085652 Vib (V=0) 36 0.108417D+01 0.035099 0.080818 Vib (V=0) 37 0.107971D+01 0.033306 0.076689 Vib (V=0) 38 0.106898D+01 0.028971 0.066707 Vib (V=0) 39 0.106829D+01 0.028688 0.066057 Vib (V=0) 40 0.106726D+01 0.028269 0.065091 Vib (V=0) 41 0.106272D+01 0.026419 0.060831 Vib (V=0) 42 0.105433D+01 0.022977 0.052906 Vib (V=0) 43 0.105383D+01 0.022772 0.052434 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.359206D+09 8.555343 19.699406 Rotational 0.263445D+08 7.420690 17.086771 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000661 -0.000003257 -0.000001999 2 9 0.000000404 -0.000003331 -0.000000830 3 9 0.000000131 0.000000027 -0.000000521 4 8 -0.000000222 0.000001362 0.000000627 5 7 -0.000000520 -0.000001752 0.000003024 6 7 0.000000341 0.000000125 -0.000001405 7 7 -0.000000812 -0.000000120 0.000003827 8 7 -0.000000894 -0.000002243 0.000005074 9 7 -0.000000373 0.000004810 0.000000357 10 6 0.000000031 -0.000000280 0.000000007 11 6 0.000000430 -0.000000629 -0.000001862 12 6 -0.000000143 -0.000001863 0.000001332 13 6 0.000000064 -0.000000200 -0.000000095 14 6 0.000000596 0.000001016 -0.000003090 15 6 0.000000425 -0.000001036 -0.000001711 16 6 0.000000188 -0.000001733 -0.000000514 17 6 -0.000000146 0.000001414 0.000000106 18 6 0.000000342 -0.000000642 -0.000001330 19 6 0.000000271 -0.000001686 -0.000000710 20 6 -0.000000124 0.000001509 0.000000028 21 6 -0.000000706 -0.000002788 0.000003658 22 6 0.000000528 -0.000002492 -0.000001683 23 6 0.000000085 -0.000000051 -0.000000382 24 6 0.000000188 0.000000486 -0.000000971 25 6 -0.000001098 -0.000000541 0.000005236 26 6 0.000000196 -0.000000213 -0.000001036 27 6 -0.000000038 0.000002317 -0.000000560 28 6 0.000000073 0.000000888 -0.000000652 29 6 -0.000000195 0.000003438 -0.000000245 30 6 -0.000000082 0.000002742 -0.000000311 31 6 -0.000000321 0.000003859 0.000000101 32 1 0.000000626 -0.000001808 -0.000002370 33 1 -0.000000232 -0.000001621 0.000001646 34 1 0.000000033 -0.000003160 0.000000797 35 1 0.000000411 0.000002201 -0.000002587 36 1 0.000000593 0.000001337 -0.000003183 37 1 0.000000902 0.000000725 -0.000004418 38 1 -0.000000517 0.000001445 0.000001910 39 1 -0.000000266 0.000002611 0.000000467 40 1 0.000000418 -0.000002903 -0.000001016 41 1 -0.000000234 0.000002773 0.000000241 42 1 -0.000000369 -0.000004195 0.000003074 43 1 0.000000580 -0.000003416 -0.000001697 44 1 -0.000001357 0.000000426 0.000006214 45 1 0.000000402 -0.000001615 -0.000001355 46 1 -0.000000068 0.000002859 -0.000000553 47 1 0.000000137 0.000000348 -0.000000714 48 1 -0.000000342 0.000004855 0.000000071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006214 RMS 0.000001820 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000093 RMS 0.000000014 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00077 0.00174 0.00296 0.00361 0.00586 Eigenvalues --- 0.00677 0.00885 0.01076 0.01444 0.01466 Eigenvalues --- 0.01538 0.01577 0.01656 0.01757 0.01772 Eigenvalues --- 0.01869 0.01897 0.02208 0.02225 0.02285 Eigenvalues --- 0.02348 0.02379 0.02417 0.02473 0.02488 Eigenvalues --- 0.02671 0.02713 0.02833 0.02839 0.03406 Eigenvalues --- 0.03774 0.03793 0.03857 0.04218 0.04393 Eigenvalues --- 0.04503 0.04578 0.04724 0.04822 0.05243 Eigenvalues --- 0.05559 0.05800 0.06182 0.06647 0.07320 Eigenvalues --- 0.07718 0.07964 0.08074 0.08145 0.09510 Eigenvalues --- 0.09855 0.10598 0.11276 0.11334 0.11598 Eigenvalues --- 0.11784 0.11916 0.12052 0.12265 0.12533 Eigenvalues --- 0.12777 0.13340 0.14596 0.14856 0.15289 Eigenvalues --- 0.16334 0.17233 0.17332 0.17501 0.17806 Eigenvalues --- 0.18292 0.18473 0.18884 0.19036 0.19176 Eigenvalues --- 0.19540 0.19700 0.20691 0.21067 0.21864 Eigenvalues --- 0.22375 0.23317 0.23393 0.23445 0.25401 Eigenvalues --- 0.25713 0.27162 0.27796 0.28467 0.29839 Eigenvalues --- 0.30212 0.30494 0.31272 0.31503 0.33276 Eigenvalues --- 0.34647 0.35162 0.35239 0.35240 0.35444 Eigenvalues --- 0.35680 0.36016 0.36646 0.37052 0.37214 Eigenvalues --- 0.37411 0.37661 0.37686 0.37798 0.37876 Eigenvalues --- 0.38202 0.38326 0.38393 0.38534 0.38860 Eigenvalues --- 0.40402 0.40831 0.42285 0.42813 0.43429 Eigenvalues --- 0.43914 0.44388 0.45606 0.46077 0.47706 Eigenvalues --- 0.48322 0.48455 0.48661 0.49335 0.50133 Eigenvalues --- 0.50278 0.52187 0.53265 0.54260 0.54768 Eigenvalues --- 0.59052 0.62275 1.27374 Angle between quadratic step and forces= 78.26 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00001587 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29424 0.00000 0.00000 0.00000 0.00000 3.29424 R2 3.23197 -0.00000 0.00000 -0.00000 -0.00000 3.23197 R3 2.55482 -0.00000 0.00000 -0.00000 -0.00000 2.55482 R4 2.53272 -0.00000 0.00000 -0.00000 -0.00000 2.53272 R5 2.65782 -0.00000 0.00000 -0.00000 -0.00000 2.65782 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55153 0.00000 0.00000 0.00000 0.00000 2.55153 R8 2.73095 0.00000 0.00000 0.00000 0.00000 2.73095 R9 2.53005 0.00000 0.00000 0.00000 0.00000 2.53005 R10 2.44772 0.00000 0.00000 0.00000 0.00000 2.44772 R11 2.59991 -0.00000 0.00000 0.00000 0.00000 2.59991 R12 2.49500 -0.00000 0.00000 -0.00000 -0.00000 2.49500 R13 2.49655 -0.00000 0.00000 -0.00000 -0.00000 2.49655 R14 2.55513 -0.00000 0.00000 -0.00000 -0.00000 2.55513 R15 2.19128 0.00000 0.00000 0.00000 0.00000 2.19128 R16 2.93565 0.00000 0.00000 0.00000 0.00000 2.93565 R17 2.91671 -0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88452 0.00000 0.00000 0.00000 0.00000 2.88452 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83490 0.00000 0.00000 0.00000 0.00000 2.83490 R21 2.06058 0.00000 0.00000 0.00000 0.00000 2.06058 R22 2.05696 0.00000 0.00000 0.00000 0.00000 2.05696 R23 2.05125 0.00000 0.00000 0.00000 0.00000 2.05125 R24 2.62683 0.00000 0.00000 0.00000 0.00000 2.62683 R25 2.63089 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.05731 0.00000 0.00000 0.00000 0.00000 2.05731 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 0.00000 -0.00000 -0.00000 2.60848 R30 2.62327 0.00000 0.00000 0.00000 0.00000 2.62327 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58624 -0.00000 0.00000 -0.00000 -0.00000 2.58624 R33 2.77128 -0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61400 -0.00000 0.00000 -0.00000 -0.00000 2.61400 R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 -0.00000 0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 -0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64394 -0.00000 0.00000 0.00000 0.00000 2.64394 R41 2.64322 -0.00000 0.00000 -0.00000 -0.00000 2.64322 R42 2.03536 -0.00000 0.00000 -0.00000 -0.00000 2.03536 R43 2.60995 0.00000 0.00000 -0.00000 -0.00000 2.60995 R44 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R45 2.61162 0.00000 0.00000 0.00000 0.00000 2.61162 R46 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R47 2.64376 0.00000 0.00000 0.00000 0.00000 2.64376 R48 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64143 0.00000 0.00000 0.00000 0.00000 2.64143 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69603 -0.00000 0.00000 -0.00000 -0.00000 2.69603 A1 1.56030 -0.00000 0.00000 -0.00000 -0.00000 1.56030 A2 1.86446 -0.00000 0.00000 -0.00000 -0.00000 1.86446 A3 2.09305 0.00000 0.00000 -0.00000 -0.00000 2.09305 A4 1.91283 -0.00000 0.00000 -0.00000 -0.00000 1.91283 A5 2.26839 -0.00000 0.00000 0.00000 0.00000 2.26839 A6 1.95332 -0.00000 0.00000 -0.00000 -0.00000 1.95332 A7 1.79044 -0.00000 0.00000 -0.00000 -0.00000 1.79044 A8 1.79170 0.00000 0.00000 0.00000 0.00000 1.79170 A9 1.87202 0.00000 0.00000 -0.00000 -0.00000 1.87202 A10 1.89700 0.00000 0.00000 -0.00000 -0.00000 1.89700 A11 1.92941 -0.00000 0.00000 0.00000 0.00000 1.92941 A12 1.92145 -0.00000 0.00000 0.00000 0.00000 1.92145 A13 1.91215 0.00000 0.00000 -0.00000 -0.00000 1.91215 A14 1.93090 -0.00000 0.00000 -0.00000 -0.00000 1.93090 A15 1.93901 0.00000 0.00000 -0.00000 -0.00000 1.93901 A16 1.94823 -0.00000 0.00000 -0.00000 -0.00000 1.94823 A17 1.85396 -0.00000 0.00000 -0.00000 -0.00000 1.85396 A18 1.92368 0.00000 0.00000 0.00000 0.00000 1.92368 A19 1.91271 -0.00000 0.00000 0.00000 0.00000 1.91271 A20 1.88398 0.00000 0.00000 -0.00000 -0.00000 1.88398 A21 1.92838 -0.00000 0.00000 -0.00000 -0.00000 1.92838 A22 1.90165 0.00000 0.00000 -0.00000 -0.00000 1.90165 A23 1.88102 -0.00000 0.00000 -0.00000 -0.00000 1.88102 A24 1.89118 0.00000 0.00000 0.00000 0.00000 1.89118 A25 1.95426 0.00000 0.00000 0.00000 0.00000 1.95426 A26 1.90677 0.00000 0.00000 -0.00000 -0.00000 1.90677 A27 2.13823 0.00000 0.00000 -0.00000 -0.00000 2.13823 A28 2.11114 0.00000 0.00000 0.00000 0.00000 2.11114 A29 2.03381 -0.00000 0.00000 -0.00000 -0.00000 2.03381 A30 1.91715 -0.00000 0.00000 0.00000 0.00000 1.91715 A31 1.93000 -0.00000 0.00000 -0.00000 -0.00000 1.93000 A32 1.92166 -0.00000 0.00000 -0.00000 -0.00000 1.92166 A33 1.90157 0.00000 0.00000 -0.00000 -0.00000 1.90157 A34 1.89802 0.00000 0.00000 0.00000 0.00000 1.89802 A35 1.89490 0.00000 0.00000 0.00000 0.00000 1.89490 A36 1.98687 -0.00000 0.00000 0.00000 0.00000 1.98687 A37 2.11705 -0.00000 0.00000 -0.00000 -0.00000 2.11705 A38 2.17925 0.00000 0.00000 0.00000 0.00000 2.17925 A39 2.07531 -0.00000 0.00000 0.00000 0.00000 2.07531 A40 2.04814 0.00000 0.00000 0.00000 0.00000 2.04814 A41 2.15970 -0.00000 0.00000 -0.00000 -0.00000 2.15970 A42 2.12927 -0.00000 0.00000 -0.00000 -0.00000 2.12927 A43 2.06000 0.00000 0.00000 -0.00000 -0.00000 2.06000 A44 2.09390 0.00000 0.00000 0.00000 0.00000 2.09390 A45 2.00005 0.00000 0.00000 -0.00000 -0.00000 2.00005 A46 2.07569 -0.00000 0.00000 0.00000 0.00000 2.07569 A47 2.20744 -0.00000 0.00000 -0.00000 -0.00000 2.20744 A48 2.04397 0.00000 0.00000 0.00000 0.00000 2.04397 A49 2.11345 -0.00000 0.00000 -0.00000 -0.00000 2.11345 A50 2.12576 -0.00000 0.00000 -0.00000 -0.00000 2.12576 A51 2.06680 -0.00000 0.00000 0.00000 0.00000 2.06680 A52 2.12230 -0.00000 0.00000 -0.00000 -0.00000 2.12230 A53 2.09408 0.00000 0.00000 0.00000 0.00000 2.09408 A54 1.92593 -0.00000 0.00000 -0.00000 -0.00000 1.92593 A55 2.14137 -0.00000 0.00000 -0.00000 -0.00000 2.14137 A56 2.21587 0.00000 0.00000 0.00000 0.00000 2.21587 A57 1.92422 0.00000 0.00000 0.00000 0.00000 1.92422 A58 2.10744 -0.00000 0.00000 -0.00000 -0.00000 2.10744 A59 2.25153 -0.00000 0.00000 0.00000 0.00000 2.25153 A60 2.06725 -0.00000 0.00000 -0.00000 -0.00000 2.06725 A61 2.08313 -0.00000 0.00000 -0.00000 -0.00000 2.08313 A62 2.13281 0.00000 0.00000 0.00000 0.00000 2.13281 A63 2.12401 -0.00000 0.00000 -0.00000 -0.00000 2.12401 A64 2.08449 -0.00000 0.00000 0.00000 0.00000 2.08449 A65 2.07468 0.00000 0.00000 -0.00000 -0.00000 2.07468 A66 2.00367 0.00000 0.00000 0.00000 0.00000 2.00367 A67 2.12316 -0.00000 0.00000 -0.00000 -0.00000 2.12316 A68 2.15634 -0.00000 0.00000 0.00000 0.00000 2.15634 A69 2.10856 0.00000 0.00000 0.00000 0.00000 2.10856 A70 2.09971 0.00000 0.00000 0.00000 0.00000 2.09971 A71 2.07490 -0.00000 0.00000 -0.00000 -0.00000 2.07490 A72 2.10904 0.00000 0.00000 0.00000 0.00000 2.10904 A73 2.07365 0.00000 0.00000 0.00000 0.00000 2.07365 A74 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A75 2.09042 0.00000 0.00000 0.00000 0.00000 2.09042 A76 2.09975 0.00000 0.00000 -0.00000 -0.00000 2.09975 A77 2.09302 -0.00000 0.00000 -0.00000 -0.00000 2.09302 A78 2.08988 -0.00000 0.00000 0.00000 0.00000 2.08988 A79 2.10073 0.00000 0.00000 -0.00000 -0.00000 2.10073 A80 2.09257 0.00000 0.00000 0.00000 0.00000 2.09257 A81 2.09378 -0.00000 0.00000 -0.00000 -0.00000 2.09378 A82 2.09418 0.00000 0.00000 0.00000 0.00000 2.09418 A83 2.09522 0.00000 0.00000 0.00000 0.00000 2.09522 A84 3.14185 -0.00000 0.00000 0.00000 0.00000 3.14185 A85 3.14202 0.00000 0.00000 0.00000 0.00000 3.14202 D1 0.00567 0.00000 0.00000 0.00000 0.00000 0.00567 D2 -3.13056 0.00000 0.00000 0.00000 0.00000 -3.13056 D3 -0.00498 -0.00000 0.00000 -0.00000 -0.00000 -0.00498 D4 3.13799 -0.00000 0.00000 0.00000 0.00000 3.13799 D5 -2.88983 0.00000 0.00000 -0.00000 -0.00000 -2.88983 D6 -0.81287 0.00000 0.00000 0.00000 0.00000 -0.81287 D7 1.30954 -0.00000 0.00000 -0.00000 -0.00000 1.30954 D8 3.02678 -0.00000 0.00000 -0.00000 -0.00000 3.02678 D9 0.01445 0.00000 0.00000 0.00000 0.00000 0.01445 D10 -1.01135 -0.00000 0.00000 0.00000 0.00000 -1.01135 D11 1.06445 0.00000 0.00000 0.00000 0.00000 1.06445 D12 3.13155 0.00000 0.00000 0.00000 0.00000 3.13155 D13 1.97111 -0.00000 0.00000 -0.00000 -0.00000 1.97111 D14 -2.23626 -0.00000 0.00000 -0.00000 -0.00000 -2.23626 D15 -0.16917 -0.00000 0.00000 -0.00000 -0.00000 -0.16917 D16 -0.02081 0.00000 0.00000 -0.00000 -0.00000 -0.02081 D17 3.12728 -0.00000 0.00000 0.00000 0.00000 3.12728 D18 -3.01611 0.00000 0.00000 0.00000 0.00000 -3.01611 D19 0.13198 0.00000 0.00000 0.00000 0.00000 0.13198 D20 -0.00464 -0.00000 0.00000 -0.00000 -0.00000 -0.00464 D21 3.13137 -0.00000 0.00000 -0.00000 -0.00000 3.13137 D22 0.00066 0.00000 0.00000 0.00000 0.00000 0.00066 D23 -3.13923 0.00000 0.00000 -0.00000 -0.00000 -3.13923 D24 -0.00383 -0.00000 0.00000 -0.00000 -0.00000 -0.00383 D25 3.13249 0.00000 0.00000 -0.00000 -0.00000 3.13249 D26 0.01705 -0.00000 0.00000 -0.00000 -0.00000 0.01705 D27 -3.13139 -0.00000 0.00000 -0.00000 -0.00000 -3.13139 D28 -0.00810 0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13888 -0.00000 0.00000 0.00000 0.00000 3.13888 D30 -0.92556 -0.00000 0.00000 0.00000 0.00000 -0.92556 D31 1.22931 0.00000 0.00000 0.00000 0.00000 1.22931 D32 -3.00449 -0.00000 0.00000 0.00000 0.00000 -3.00449 D33 -2.98671 -0.00000 0.00000 0.00000 0.00000 -2.98671 D34 -0.83184 0.00000 0.00000 0.00000 0.00000 -0.83184 D35 1.21754 -0.00000 0.00000 0.00000 0.00000 1.21754 D36 1.16930 0.00000 0.00000 0.00000 0.00000 1.16930 D37 -2.95901 0.00000 0.00000 0.00000 0.00000 -2.95901 D38 -0.90963 0.00000 0.00000 0.00000 0.00000 -0.90963 D39 1.28794 0.00000 0.00000 0.00000 0.00000 1.28794 D40 -0.79422 -0.00000 0.00000 0.00000 0.00000 -0.79422 D41 -2.89837 -0.00000 0.00000 0.00000 0.00000 -2.89837 D42 -2.94956 0.00000 0.00000 0.00000 0.00000 -2.94956 D43 1.25147 0.00000 0.00000 0.00000 0.00000 1.25147 D44 -0.85269 0.00000 0.00000 -0.00000 -0.00000 -0.85269 D45 -0.83356 0.00000 0.00000 0.00000 0.00000 -0.83356 D46 -2.91571 0.00000 0.00000 0.00000 0.00000 -2.91571 D47 1.26332 0.00000 0.00000 -0.00000 -0.00000 1.26332 D48 -3.04011 0.00000 0.00000 -0.00000 -0.00000 -3.04011 D49 0.10113 0.00000 0.00000 -0.00000 -0.00000 0.10113 D50 1.18366 -0.00000 0.00000 -0.00000 -0.00000 1.18366 D51 -1.95829 -0.00000 0.00000 -0.00000 -0.00000 -1.95829 D52 -0.93784 0.00000 0.00000 -0.00000 -0.00000 -0.93784 D53 2.20340 0.00000 0.00000 -0.00000 -0.00000 2.20340 D54 1.12641 -0.00000 0.00000 0.00000 0.00000 1.12641 D55 -0.97300 -0.00000 0.00000 0.00000 0.00000 -0.97300 D56 -3.06702 -0.00000 0.00000 0.00000 0.00000 -3.06702 D57 -1.04245 0.00000 0.00000 0.00000 0.00000 -1.04245 D58 3.14132 0.00000 0.00000 0.00000 0.00000 3.14133 D59 1.04730 0.00000 0.00000 0.00000 0.00000 1.04731 D60 -3.11341 -0.00000 0.00000 0.00000 0.00000 -3.11341 D61 1.07036 -0.00000 0.00000 0.00000 0.00000 1.07036 D62 -1.02366 -0.00000 0.00000 0.00000 0.00000 -1.02366 D63 1.84469 -0.00000 0.00000 -0.00000 -0.00000 1.84469 D64 -1.29093 -0.00000 0.00000 -0.00000 -0.00000 -1.29093 D65 -2.27496 -0.00000 0.00000 -0.00000 -0.00000 -2.27496 D66 0.87261 -0.00000 0.00000 -0.00000 -0.00000 0.87261 D67 -0.18650 -0.00000 0.00000 -0.00000 -0.00000 -0.18651 D68 2.96107 -0.00000 0.00000 -0.00000 -0.00000 2.96106 D69 0.00560 -0.00000 0.00000 -0.00000 -0.00000 0.00560 D70 3.13871 -0.00000 0.00000 -0.00000 -0.00000 3.13871 D71 -3.13566 -0.00000 0.00000 0.00000 0.00000 -3.13566 D72 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00254 D73 -3.14049 0.00000 0.00000 0.00000 0.00000 -3.14049 D74 0.00758 0.00000 0.00000 0.00000 0.00000 0.00758 D75 0.00077 0.00000 0.00000 -0.00000 -0.00000 0.00077 D76 -3.13435 -0.00000 0.00000 -0.00000 -0.00000 -3.13435 D77 3.13575 0.00000 0.00000 -0.00000 -0.00000 3.13575 D78 -0.00302 0.00000 0.00000 -0.00000 -0.00000 -0.00302 D79 0.00251 -0.00000 0.00000 -0.00000 -0.00000 0.00251 D80 -3.13626 -0.00000 0.00000 -0.00000 -0.00000 -3.13626 D81 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D82 -3.14061 -0.00000 0.00000 -0.00000 -0.00000 -3.14061 D83 3.13586 0.00000 0.00000 0.00000 0.00000 3.13586 D84 -0.00562 0.00000 0.00000 0.00000 0.00000 -0.00562 D85 0.00360 0.00000 0.00000 -0.00000 -0.00000 0.00360 D86 -3.13951 -0.00000 0.00000 -0.00000 -0.00000 -3.13951 D87 -3.13985 0.00000 0.00000 0.00000 0.00000 -3.13985 D88 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D89 -3.07088 -0.00000 0.00000 -0.00002 -0.00002 -3.07090 D90 0.07041 -0.00000 0.00000 -0.00002 -0.00002 0.07039 D91 0.07264 -0.00000 0.00000 -0.00003 -0.00003 0.07261 D92 -3.06926 -0.00000 0.00000 -0.00003 -0.00003 -3.06928 D93 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D94 -0.00070 0.00000 0.00000 -0.00000 -0.00000 -0.00070 D95 -0.00256 0.00000 0.00000 -0.00000 -0.00000 -0.00256 D96 3.13805 0.00000 0.00000 -0.00000 -0.00000 3.13805 D97 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D98 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D99 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00202 D100 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D101 -3.13963 0.00000 0.00000 -0.00000 -0.00000 -3.13963 D102 0.00729 -0.00000 0.00000 -0.00000 -0.00000 0.00728 D103 0.00227 0.00000 0.00000 -0.00000 -0.00000 0.00227 D104 -3.13401 -0.00000 0.00000 -0.00000 -0.00000 -3.13401 D105 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 D106 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 D107 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D108 -3.14141 -0.00000 0.00000 0.00000 0.00000 -3.14141 D109 -0.00169 -0.00000 0.00000 0.00000 0.00000 -0.00169 D110 -3.14041 -0.00000 0.00000 -0.00000 -0.00000 -3.14041 D111 3.13466 -0.00000 0.00000 0.00000 0.00000 3.13466 D112 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00406 D113 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D114 -3.14099 -0.00000 0.00000 -0.00000 -0.00000 -3.14099 D115 3.13998 0.00000 0.00000 0.00000 0.00000 3.13998 D116 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D118 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D120 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D121 0.00059 0.00000 0.00000 -0.00000 -0.00000 0.00059 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.162168D-12 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7432 -DE/DX = 0.0 ! ! R2 R(1,22) 1.7103 -DE/DX = 0.0 ! ! R3 R(2,16) 1.352 -DE/DX = 0.0 ! ! R4 R(3,23) 1.3403 -DE/DX = 0.0 ! ! R5 R(4,10) 1.4065 -DE/DX = 0.0 ! ! R6 R(4,38) 0.9716 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3502 -DE/DX = 0.0 ! ! R8 R(5,12) 1.4452 -DE/DX = 0.0 ! ! R9 R(5,21) 1.3388 -DE/DX = 0.0 ! ! R10 R(6,15) 1.2953 -DE/DX = 0.0 ! ! R11 R(6,18) 1.3758 -DE/DX = 0.0 ! ! R12 R(7,25) 1.3203 -DE/DX = 0.0 ! ! R13 R(8,21) 1.3211 -DE/DX = 0.0 ! ! R14 R(8,25) 1.3521 -DE/DX = 0.0 ! ! R15 R(9,31) 1.1596 -DE/DX = 0.0 ! ! R16 R(10,11) 1.5535 -DE/DX = 0.0 ! ! R17 R(10,12) 1.5435 -DE/DX = 0.0 ! ! R18 R(10,13) 1.5264 -DE/DX = 0.0 ! ! R19 R(11,14) 1.526 -DE/DX = 0.0 ! ! R20 R(11,15) 1.5002 -DE/DX = 0.0 ! ! R21 R(11,32) 1.0904 -DE/DX = 0.0 ! ! R22 R(12,33) 1.0885 -DE/DX = 0.0 ! ! R23 R(12,34) 1.0855 -DE/DX = 0.0 ! ! R24 R(13,16) 1.3901 -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) 1.0884 -DE/DX = 0.0 ! ! R29 R(16,19) 1.3804 -DE/DX = 0.0 ! ! R30 R(17,20) 1.3882 -DE/DX = 0.0 ! ! R31 R(17,39) 1.0796 -DE/DX = 0.0 ! ! R32 R(18,22) 1.3686 -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) 1.3991 -DE/DX = 0.0 ! ! R41 R(24,27) 1.3987 -DE/DX = 0.0 ! ! R42 R(25,44) 1.0771 -DE/DX = 0.0 ! ! R43 R(26,28) 1.3811 -DE/DX = 0.0 ! ! R44 R(26,45) 1.0806 -DE/DX = 0.0 ! ! R45 R(27,29) 1.382 -DE/DX = 0.0 ! ! R46 R(27,46) 1.0796 -DE/DX = 0.0 ! ! R47 R(28,30) 1.399 -DE/DX = 0.0 ! ! R48 R(28,47) 1.0802 -DE/DX = 0.0 ! ! R49 R(29,30) 1.3978 -DE/DX = 0.0 ! ! R50 R(29,48) 1.0804 -DE/DX = 0.0 ! ! R51 R(30,31) 1.4267 -DE/DX = 0.0 ! ! A1 A(15,1,22) 89.3983 -DE/DX = 0.0 ! ! A2 A(10,4,38) 106.8256 -DE/DX = 0.0 ! ! A3 A(7,5,12) 119.9229 -DE/DX = 0.0 ! ! A4 A(7,5,21) 109.5969 -DE/DX = 0.0 ! ! A5 A(12,5,21) 129.969 -DE/DX = 0.0 ! ! A6 A(15,6,18) 111.9171 -DE/DX = 0.0 ! ! A7 A(5,7,25) 102.5848 -DE/DX = 0.0 ! ! A8 A(21,8,25) 102.6567 -DE/DX = 0.0 ! ! A9 A(4,10,11) 107.2591 -DE/DX = 0.0 ! ! A10 A(4,10,12) 108.6901 -DE/DX = 0.0 ! ! A11 A(4,10,13) 110.5473 -DE/DX = 0.0 ! ! A12 A(11,10,12) 110.0908 -DE/DX = 0.0 ! ! A13 A(11,10,13) 109.5578 -DE/DX = 0.0 ! ! A14 A(12,10,13) 110.6323 -DE/DX = 0.0 ! ! A15 A(10,11,14) 111.0969 -DE/DX = 0.0 ! ! A16 A(10,11,15) 111.6253 -DE/DX = 0.0 ! ! A17 A(10,11,32) 106.2243 -DE/DX = 0.0 ! ! A18 A(14,11,15) 110.2188 -DE/DX = 0.0 ! ! A19 A(14,11,32) 109.5901 -DE/DX = 0.0 ! ! A20 A(15,11,32) 107.9442 -DE/DX = 0.0 ! ! A21 A(5,12,10) 110.4882 -DE/DX = 0.0 ! ! A22 A(5,12,33) 108.9566 -DE/DX = 0.0 ! ! A23 A(5,12,34) 107.7744 -DE/DX = 0.0 ! ! A24 A(10,12,33) 108.3566 -DE/DX = 0.0 ! ! A25 A(10,12,34) 111.9706 -DE/DX = 0.0 ! ! A26 A(33,12,34) 109.2497 -DE/DX = 0.0 ! ! A27 A(10,13,16) 122.5115 -DE/DX = 0.0 ! ! A28 A(10,13,17) 120.9596 -DE/DX = 0.0 ! ! A29 A(16,13,17) 116.5289 -DE/DX = 0.0 ! ! A30 A(11,14,35) 109.8448 -DE/DX = 0.0 ! ! A31 A(11,14,36) 110.581 -DE/DX = 0.0 ! ! A32 A(11,14,37) 110.1031 -DE/DX = 0.0 ! ! A33 A(35,14,36) 108.9521 -DE/DX = 0.0 ! ! A34 A(35,14,37) 108.7486 -DE/DX = 0.0 ! ! A35 A(36,14,37) 108.5698 -DE/DX = 0.0 ! ! A36 A(1,15,6) 113.8392 -DE/DX = 0.0 ! ! A37 A(1,15,11) 121.2982 -DE/DX = 0.0 ! ! A38 A(6,15,11) 124.8618 -DE/DX = 0.0 ! ! A39 A(2,16,13) 118.9068 -DE/DX = 0.0 ! ! A40 A(2,16,19) 117.3496 -DE/DX = 0.0 ! ! A41 A(13,16,19) 123.7419 -DE/DX = 0.0 ! ! A42 A(13,17,20) 121.9979 -DE/DX = 0.0 ! ! A43 A(13,17,39) 118.0294 -DE/DX = 0.0 ! ! A44 A(20,17,39) 119.9717 -DE/DX = 0.0 ! ! A45 A(6,18,22) 114.5944 -DE/DX = 0.0 ! ! A46 A(6,18,24) 118.9285 -DE/DX = 0.0 ! ! A47 A(22,18,24) 126.477 -DE/DX = 0.0 ! ! A48 A(16,19,23) 117.111 -DE/DX = 0.0 ! ! A49 A(16,19,40) 121.0916 -DE/DX = 0.0 ! ! A50 A(23,19,40) 121.7972 -DE/DX = 0.0 ! ! A51 A(17,20,23) 118.4191 -DE/DX = 0.0 ! ! A52 A(17,20,41) 121.5987 -DE/DX = 0.0 ! ! A53 A(23,20,41) 119.9822 -DE/DX = 0.0 ! ! A54 A(5,21,8) 110.3475 -DE/DX = 0.0 ! ! A55 A(5,21,42) 122.6914 -DE/DX = 0.0 ! ! A56 A(8,21,42) 126.9599 -DE/DX = 0.0 ! ! A57 A(1,22,18) 110.2498 -DE/DX = 0.0 ! ! A58 A(1,22,43) 120.7472 -DE/DX = 0.0 ! ! A59 A(18,22,43) 129.003 -DE/DX = 0.0 ! ! A60 A(3,23,19) 118.4446 -DE/DX = 0.0 ! ! A61 A(3,23,20) 119.3544 -DE/DX = 0.0 ! ! A62 A(19,23,20) 122.201 -DE/DX = 0.0 ! ! A63 A(18,24,26) 121.697 -DE/DX = 0.0 ! ! A64 A(18,24,27) 119.4327 -DE/DX = 0.0 ! ! A65 A(26,24,27) 118.8702 -DE/DX = 0.0 ! ! A66 A(7,25,8) 114.8019 -DE/DX = 0.0 ! ! A67 A(7,25,44) 121.6483 -DE/DX = 0.0 ! ! A68 A(8,25,44) 123.5491 -DE/DX = 0.0 ! ! A69 A(24,26,28) 120.8119 -DE/DX = 0.0 ! ! A70 A(24,26,45) 120.3047 -DE/DX = 0.0 ! ! A71 A(28,26,45) 118.8828 -DE/DX = 0.0 ! ! A72 A(24,27,29) 120.8393 -DE/DX = 0.0 ! ! A73 A(24,27,46) 118.8115 -DE/DX = 0.0 ! ! A74 A(29,27,46) 120.3492 -DE/DX = 0.0 ! ! A75 A(26,28,30) 119.7722 -DE/DX = 0.0 ! ! A76 A(26,28,47) 120.3065 -DE/DX = 0.0 ! ! A77 A(30,28,47) 119.921 -DE/DX = 0.0 ! ! A78 A(27,29,30) 119.7416 -DE/DX = 0.0 ! ! A79 A(27,29,48) 120.3631 -DE/DX = 0.0 ! ! A80 A(30,29,48) 119.8953 -DE/DX = 0.0 ! ! A81 A(28,30,29) 119.9647 -DE/DX = 0.0 ! ! A82 A(28,30,31) 119.9878 -DE/DX = 0.0 ! ! A83 A(29,30,31) 120.0474 -DE/DX = 0.0 ! ! A84 L(9,31,30,47,-1) 180.0146 -DE/DX = 0.0 ! ! A85 L(9,31,30,47,-2) 180.0243 -DE/DX = 0.0 ! ! D1 D(22,1,15,6) 0.325 -DE/DX = 0.0 ! ! D2 D(22,1,15,11) -179.3677 -DE/DX = 0.0 ! ! D3 D(15,1,22,18) -0.2852 -DE/DX = 0.0 ! ! D4 D(15,1,22,43) 179.7935 -DE/DX = 0.0 ! ! D5 D(38,4,10,11) -165.5752 -DE/DX = 0.0 ! ! D6 D(38,4,10,12) -46.5739 -DE/DX = 0.0 ! ! D7 D(38,4,10,13) 75.031 -DE/DX = 0.0 ! ! D8 D(12,5,7,25) 173.4216 -DE/DX = 0.0 ! ! D9 D(21,5,7,25) 0.8278 -DE/DX = 0.0 ! ! D10 D(7,5,12,10) -57.9463 -DE/DX = 0.0 ! ! D11 D(7,5,12,33) 60.9887 -DE/DX = 0.0 ! ! D12 D(7,5,12,34) 179.4247 -DE/DX = 0.0 ! ! D13 D(21,5,12,10) 112.9366 -DE/DX = 0.0 ! ! D14 D(21,5,12,33) -128.1284 -DE/DX = 0.0 ! ! D15 D(21,5,12,34) -9.6925 -DE/DX = 0.0 ! ! D16 D(7,5,21,8) -1.1925 -DE/DX = 0.0 ! ! D17 D(7,5,21,42) 179.18 -DE/DX = 0.0 ! ! D18 D(12,5,21,8) -172.8103 -DE/DX = 0.0 ! ! D19 D(12,5,21,42) 7.5622 -DE/DX = 0.0 ! ! D20 D(18,6,15,1) -0.2658 -DE/DX = 0.0 ! ! D21 D(18,6,15,11) 179.4142 -DE/DX = 0.0 ! ! D22 D(15,6,18,22) 0.038 -DE/DX = 0.0 ! ! D23 D(15,6,18,24) -179.8646 -DE/DX = 0.0 ! ! D24 D(5,7,25,8) -0.2195 -DE/DX = 0.0 ! ! D25 D(5,7,25,44) 179.4784 -DE/DX = 0.0 ! ! D26 D(25,8,21,5) 0.9768 -DE/DX = 0.0 ! ! D27 D(25,8,21,42) -179.4154 -DE/DX = 0.0 ! ! D28 D(21,8,25,7) -0.4642 -DE/DX = 0.0 ! ! D29 D(21,8,25,44) 179.8444 -DE/DX = 0.0 ! ! D30 D(4,10,11,14) -53.0308 -DE/DX = 0.0 ! ! D31 D(4,10,11,15) 70.4344 -DE/DX = 0.0 ! ! D32 D(4,10,11,32) -172.1448 -DE/DX = 0.0 ! ! D33 D(12,10,11,14) -171.126 -DE/DX = 0.0 ! ! D34 D(12,10,11,15) -47.6608 -DE/DX = 0.0 ! ! D35 D(12,10,11,32) 69.7601 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 66.9958 -DE/DX = 0.0 ! ! D37 D(13,10,11,15) -169.5389 -DE/DX = 0.0 ! ! D38 D(13,10,11,32) -52.1181 -DE/DX = 0.0 ! ! D39 D(4,10,12,5) 73.7935 -DE/DX = 0.0 ! ! D40 D(4,10,12,33) -45.5052 -DE/DX = 0.0 ! ! D41 D(4,10,12,34) -166.0644 -DE/DX = 0.0 ! ! D42 D(11,10,12,5) -168.9974 -DE/DX = 0.0 ! ! D43 D(11,10,12,33) 71.7038 -DE/DX = 0.0 ! ! D44 D(11,10,12,34) -48.8554 -DE/DX = 0.0 ! ! D45 D(13,10,12,5) -47.7594 -DE/DX = 0.0 ! ! D46 D(13,10,12,33) -167.0581 -DE/DX = 0.0 ! ! D47 D(13,10,12,34) 72.3827 -DE/DX = 0.0 ! ! D48 D(4,10,13,16) -174.1855 -DE/DX = 0.0 ! ! D49 D(4,10,13,17) 5.7941 -DE/DX = 0.0 ! ! D50 D(11,10,13,16) 67.8185 -DE/DX = 0.0 ! ! D51 D(11,10,13,17) -112.2018 -DE/DX = 0.0 ! ! D52 D(12,10,13,16) -53.7343 -DE/DX = 0.0 ! ! D53 D(12,10,13,17) 126.2453 -DE/DX = 0.0 ! ! D54 D(10,11,14,35) 64.5387 -DE/DX = 0.0 ! ! D55 D(10,11,14,36) -55.7488 -DE/DX = 0.0 ! ! D56 D(10,11,14,37) -175.7274 -DE/DX = 0.0 ! ! D57 D(15,11,14,35) -59.7278 -DE/DX = 0.0 ! ! D58 D(15,11,14,36) 179.9847 -DE/DX = 0.0 ! ! D59 D(15,11,14,37) 60.0062 -DE/DX = 0.0 ! ! D60 D(32,11,14,35) -178.3851 -DE/DX = 0.0 ! ! D61 D(32,11,14,36) 61.3274 -DE/DX = 0.0 ! ! D62 D(32,11,14,37) -58.6511 -DE/DX = 0.0 ! ! D63 D(10,11,15,1) 105.6927 -DE/DX = 0.0 ! ! D64 D(10,11,15,6) -73.9648 -DE/DX = 0.0 ! ! D65 D(14,11,15,1) -130.3459 -DE/DX = 0.0 ! ! D66 D(14,11,15,6) 49.9967 -DE/DX = 0.0 ! ! D67 D(32,11,15,1) -10.6861 -DE/DX = 0.0 ! ! D68 D(32,11,15,6) 169.6564 -DE/DX = 0.0 ! ! D69 D(10,13,16,2) 0.3207 -DE/DX = 0.0 ! ! D70 D(10,13,16,19) 179.8351 -DE/DX = 0.0 ! ! D71 D(17,13,16,2) -179.6598 -DE/DX = 0.0 ! ! D72 D(17,13,16,19) -0.1454 -DE/DX = 0.0 ! ! D73 D(10,13,17,20) -179.9367 -DE/DX = 0.0 ! ! D74 D(10,13,17,39) 0.4343 -DE/DX = 0.0 ! ! D75 D(16,13,17,20) 0.0441 -DE/DX = 0.0 ! ! D76 D(16,13,17,39) -179.5849 -DE/DX = 0.0 ! ! D77 D(2,16,19,23) 179.6653 -DE/DX = 0.0 ! ! D78 D(2,16,19,40) -0.1731 -DE/DX = 0.0 ! ! D79 D(13,16,19,23) 0.1439 -DE/DX = 0.0 ! ! D80 D(13,16,19,40) -179.6944 -DE/DX = 0.0 ! ! D81 D(13,17,20,23) 0.0499 -DE/DX = 0.0 ! ! D82 D(13,17,20,41) -179.9437 -DE/DX = 0.0 ! ! D83 D(39,17,20,23) 179.6718 -DE/DX = 0.0 ! ! D84 D(39,17,20,41) -0.3218 -DE/DX = 0.0 ! ! D85 D(6,18,22,1) 0.2061 -DE/DX = 0.0 ! ! D86 D(6,18,22,43) -179.8809 -DE/DX = 0.0 ! ! D87 D(24,18,22,1) -179.8999 -DE/DX = 0.0 ! ! D88 D(24,18,22,43) 0.0131 -DE/DX = 0.0 ! ! D89 D(6,18,24,26) -175.9499 -DE/DX = 0.0 ! ! D90 D(6,18,24,27) 4.0328 -DE/DX = 0.0 ! ! D91 D(22,18,24,26) 4.1602 -DE/DX = 0.0 ! ! D92 D(22,18,24,27) -175.8571 -DE/DX = 0.0 ! ! D93 D(16,19,23,3) -179.9838 -DE/DX = 0.0 ! ! D94 D(16,19,23,20) -0.0399 -DE/DX = 0.0 ! ! D95 D(40,19,23,3) -0.1467 -DE/DX = 0.0 ! ! D96 D(40,19,23,20) 179.7972 -DE/DX = 0.0 ! ! D97 D(17,20,23,3) 179.8909 -DE/DX = 0.0 ! ! D98 D(17,20,23,19) -0.0525 -DE/DX = 0.0 ! ! D99 D(41,20,23,3) -0.1155 -DE/DX = 0.0 ! ! D100 D(41,20,23,19) 179.9412 -DE/DX = 0.0 ! ! D101 D(18,24,26,28) -179.8874 -DE/DX = 0.0 ! ! D102 D(18,24,26,45) 0.4173 -DE/DX = 0.0 ! ! D103 D(27,24,26,28) 0.1298 -DE/DX = 0.0 ! ! D104 D(27,24,26,45) -179.5655 -DE/DX = 0.0 ! ! D105 D(18,24,27,29) 179.9354 -DE/DX = 0.0 ! ! D106 D(18,24,27,46) 0.0274 -DE/DX = 0.0 ! ! D107 D(26,24,27,29) -0.0815 -DE/DX = 0.0 ! ! D108 D(26,24,27,46) -179.9894 -DE/DX = 0.0 ! ! D109 D(24,26,28,30) -0.0967 -DE/DX = 0.0 ! ! D110 D(24,26,28,47) -179.9321 -DE/DX = 0.0 ! ! D111 D(45,26,28,30) 179.6029 -DE/DX = 0.0 ! ! D112 D(45,26,28,47) -0.2325 -DE/DX = 0.0 ! ! D113 D(24,27,29,30) 0.0009 -DE/DX = 0.0 ! ! D114 D(24,27,29,48) -179.9653 -DE/DX = 0.0 ! ! D115 D(46,27,29,30) 179.9073 -DE/DX = 0.0 ! ! D116 D(46,27,29,48) -0.0588 -DE/DX = 0.0 ! ! D117 D(26,28,30,29) 0.0139 -DE/DX = 0.0 ! ! D118 D(26,28,30,31) -179.9048 -DE/DX = 0.0 ! ! D119 D(47,28,30,29) 179.85 -DE/DX = 0.0 ! ! D120 D(47,28,30,31) -0.0688 -DE/DX = 0.0 ! ! D121 D(27,29,30,28) 0.0337 -DE/DX = 0.0 ! ! D122 D(27,29,30,31) 179.9524 -DE/DX = 0.0 ! ! D123 D(48,29,30,28) -180.0 -DE/DX = 0.0 ! ! D124 D(48,29,30,31) -0.0813 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.315734D+01 0.802516D+01 0.267691D+02 x -0.198805D+01 -0.505313D+01 -0.168554D+02 y -0.123413D+01 -0.313686D+01 -0.104634D+02 z 0.211975D+01 0.538788D+01 0.179720D+02 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.365111D+03 0.541038D+02 0.601986D+02 aniso 0.276064D+03 0.409085D+02 0.455168D+02 xx 0.498553D+03 0.738779D+02 0.822003D+02 yx 0.397189D+02 0.588573D+01 0.654876D+01 yy 0.221295D+03 0.327925D+02 0.364866D+02 zx -0.413171D+02 -0.612256D+01 -0.681227D+01 zy -0.531075D+02 -0.786972D+01 -0.875625D+01 zz 0.375484D+03 0.556410D+02 0.619089D+02 ---------------------------------------------------------------------- Dipole orientation: 16 4.60510606 -0.97321835 3.56477679 9 -2.80395088 0.62655582 7.13367235 9 -11.51339478 -0.83457498 7.02533346 8 -2.65826993 -0.12055811 -0.84265868 7 -2.73991503 4.62210386 2.17514092 7 2.82387614 -2.05079933 -0.79725387 7 -3.96542689 5.02245997 -0.02670791 7 -5.48314670 7.58998765 3.00751925 7 10.20533259 -2.39601504 -13.08950578 6 -2.25225557 0.02348113 1.78001327 6 -0.49009069 -2.20731649 2.51239129 6 -0.95626242 2.56497589 2.38698589 6 -4.74910052 -0.21017967 3.20535533 6 -1.54238658 -4.71739488 1.55939097 6 2.14541667 -1.81855903 1.54306125 6 -4.92223465 0.09271042 5.80891274 6 -6.98908240 -0.74399168 1.93291354 6 5.35491070 -1.55651312 -1.12754888 6 -7.15410980 -0.10187818 7.14497378 6 -9.28232927 -0.96298915 3.18773916 6 -3.68622704 6.14317075 3.96175735 6 6.62158526 -0.93299661 1.03934110 6 -9.31783811 -0.63505059 5.77858315 6 6.43335859 -1.72971578 -3.67449377 6 -5.58605079 6.82230413 0.57260915 6 9.02045117 -1.40509814 -4.11268152 6 4.84467906 -2.23262052 -5.72627081 6 9.99867916 -1.57124687 -6.52666295 6 5.80200557 -2.40505519 -8.14997815 6 8.38976401 -2.07379916 -8.56339895 6 9.39152595 -2.25108579 -11.06011927 1 -0.41264590 -2.22778871 4.57140973 1 0.56407135 2.85662866 1.03250661 1 -0.18465178 2.59840691 4.28728587 1 -1.57261252 -4.72605722 -0.49449203 1 -3.45537979 -5.01116006 2.25702845 1 -0.36213185 -6.27133315 2.20976548 1 -3.37858266 1.48776988 -1.35807566 1 -6.90515965 -1.00096726 -0.08928564 1 -7.19699065 0.15778870 9.16671554 1 -11.01192249 -1.37899993 2.18894345 1 -3.01245271 6.13498620 5.88243913 1 8.58570590 -0.46516102 1.28434789 1 -6.87048620 7.60315346 -0.79967733 1 10.28954477 -1.02801534 -2.55791709 1 2.84868724 -2.48246435 -5.38615336 1 11.99897505 -1.32002607 -6.84709139 1 4.56149105 -2.79305259 -9.72434154 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.315734D+01 0.802516D+01 0.267691D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.315734D+01 0.802516D+01 0.267691D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.365111D+03 0.541038D+02 0.601986D+02 aniso 0.276064D+03 0.409085D+02 0.455168D+02 xx 0.404984D+03 0.600124D+02 0.667728D+02 yx -0.619259D+00 -0.917648D-01 -0.102102D+00 yy 0.207271D+03 0.307144D+02 0.341744D+02 zx -0.626009D+02 -0.927650D+01 -0.103215D+02 zy 0.357059D+02 0.529107D+01 0.588711D+01 zz 0.483077D+03 0.715846D+02 0.796486D+02 ---------------------------------------------------------------------- 1\1\GINC-JACOL-X399-AORUS-GAMING-7\Freq\RPW6B95D3\6-31G(d,p)\C22H17F2N 5O1S1\JACOL\17-Jun-2023\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check Ge nChk RPW6B95D3/6-31G(d,p) Freq\\gaussian input\\0,1\S,0.7468946933,-1. 5641296438,2.5996042106\F,-3.5575904743,-0.9558075285,1.7297361383\F,- 6.9231940241,-0.9572343135,-1.5129834513\O,-0.7828386651,0.3234787028, -1.2100534278\N,-2.1909018937,1.9859165279,0.8158819845\N,1.5653099426 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